Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237239/Gau-2855675.inp" -scrdir="/scratch/webmo-1704971/237239/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2855676. 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 29-Mar-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 (H2O) -------------------------------------- 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 1.42229 B2 1.35848 B3 1.40189 B4 1.37772 B5 1.40851 B6 1.39908 B7 1.39403 B8 1.08071 B9 1.08456 B10 1.45676 B11 1.3457 B12 1.45793 B13 1.40637 B14 1.38384 B15 1.38892 B16 1.3925 B17 1.38104 B18 1.082 B19 1.08055 B20 1.46474 B21 1.22767 B22 1.22822 B23 1.08048 B24 1.08371 B25 1.08556 B26 1.08625 B27 1.08278 B28 1.08281 B29 1.08753 B30 1.09381 B31 1.09381 A1 118.54499 A2 115.75727 A3 120.43887 A4 121.38559 A5 117.14121 A6 119.38496 A7 121.18278 A8 118.70881 A9 123.82154 A10 127.439 A11 126.66464 A12 118.65102 A13 121.71188 A14 118.85881 A15 121.21873 A16 119.26975 A17 118.51881 A18 119.36066 A19 119.42532 A20 117.86564 A21 117.80991 A22 121.54094 A23 119.10187 A24 118.92872 A25 118.5276 A26 120.11224 A27 121.09155 A28 105.81073 A29 111.24998 A30 111.24998 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 -61.26257 D29 61.26257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4223 estimate D2E/DX2 ! ! R2 R(1,30) 1.0875 estimate D2E/DX2 ! ! R3 R(1,31) 1.0938 estimate D2E/DX2 ! ! R4 R(1,32) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.3585 estimate D2E/DX2 ! ! R6 R(3,4) 1.4019 estimate D2E/DX2 ! ! R7 R(3,8) 1.394 estimate D2E/DX2 ! ! R8 R(4,5) 1.3777 estimate D2E/DX2 ! ! R9 R(4,29) 1.0828 estimate D2E/DX2 ! ! R10 R(5,6) 1.4085 estimate D2E/DX2 ! ! R11 R(5,28) 1.0828 estimate D2E/DX2 ! ! R12 R(6,7) 1.3991 estimate D2E/DX2 ! ! R13 R(6,11) 1.4568 estimate D2E/DX2 ! ! R14 R(7,8) 1.3904 estimate D2E/DX2 ! ! R15 R(7,10) 1.0846 estimate D2E/DX2 ! ! R16 R(8,9) 1.0807 estimate D2E/DX2 ! ! R17 R(11,12) 1.3457 estimate D2E/DX2 ! ! R18 R(11,27) 1.0863 estimate D2E/DX2 ! ! R19 R(12,13) 1.4579 estimate D2E/DX2 ! ! R20 R(12,26) 1.0856 estimate D2E/DX2 ! ! R21 R(13,14) 1.4064 estimate D2E/DX2 ! ! R22 R(13,18) 1.4079 estimate D2E/DX2 ! ! R23 R(14,15) 1.3838 estimate D2E/DX2 ! ! R24 R(14,25) 1.0837 estimate D2E/DX2 ! ! R25 R(15,16) 1.3889 estimate D2E/DX2 ! ! R26 R(15,24) 1.0805 estimate D2E/DX2 ! ! R27 R(16,17) 1.3925 estimate D2E/DX2 ! ! R28 R(16,21) 1.4647 estimate D2E/DX2 ! ! R29 R(17,18) 1.381 estimate D2E/DX2 ! ! R30 R(17,20) 1.0806 estimate D2E/DX2 ! ! R31 R(18,19) 1.082 estimate D2E/DX2 ! ! R32 R(21,22) 1.2277 estimate D2E/DX2 ! ! R33 R(21,23) 1.2282 estimate D2E/DX2 ! ! A1 A(2,1,30) 105.8107 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.25 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.25 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.4147 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.4147 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.6139 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.545 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.7573 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.8578 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.385 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4389 estimate D2E/DX2 ! ! A12 A(3,4,29) 118.4696 estimate D2E/DX2 ! ! A13 A(5,4,29) 121.0915 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.3856 estimate D2E/DX2 ! ! A15 A(4,5,28) 118.5022 estimate D2E/DX2 ! ! A16 A(6,5,28) 120.1122 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.1412 estimate D2E/DX2 ! ! A18 A(5,6,11) 123.8215 estimate D2E/DX2 ! ! A19 A(7,6,11) 119.0373 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.2195 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.0717 estimate D2E/DX2 ! ! A22 A(8,7,10) 118.7088 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.4299 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.1828 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.3873 estimate D2E/DX2 ! ! A26 A(6,11,12) 127.439 estimate D2E/DX2 ! ! A27 A(6,11,27) 114.0334 estimate D2E/DX2 ! ! A28 A(12,11,27) 118.5276 estimate D2E/DX2 ! ! A29 A(11,12,13) 126.6646 estimate D2E/DX2 ! ! A30 A(11,12,26) 118.9287 estimate D2E/DX2 ! ! A31 A(13,12,26) 114.4066 estimate D2E/DX2 ! ! A32 A(12,13,14) 118.651 estimate D2E/DX2 ! ! A33 A(12,13,18) 123.7172 estimate D2E/DX2 ! ! A34 A(14,13,18) 117.6317 estimate D2E/DX2 ! ! A35 A(13,14,15) 121.7119 estimate D2E/DX2 ! ! A36 A(13,14,25) 119.1019 estimate D2E/DX2 ! ! A37 A(15,14,25) 119.1863 estimate D2E/DX2 ! ! A38 A(14,15,16) 118.8588 estimate D2E/DX2 ! ! A39 A(14,15,24) 121.5409 estimate D2E/DX2 ! ! A40 A(16,15,24) 119.6002 estimate D2E/DX2 ! ! A41 A(15,16,17) 121.2187 estimate D2E/DX2 ! ! A42 A(15,16,21) 119.4253 estimate D2E/DX2 ! ! A43 A(17,16,21) 119.3559 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.2697 estimate D2E/DX2 ! ! A45 A(16,17,20) 119.3607 estimate D2E/DX2 ! ! A46 A(18,17,20) 121.3696 estimate D2E/DX2 ! ! A47 A(13,18,17) 121.3091 estimate D2E/DX2 ! ! A48 A(13,18,19) 120.1721 estimate D2E/DX2 ! ! A49 A(17,18,19) 118.5188 estimate D2E/DX2 ! ! A50 A(16,21,22) 117.8656 estimate D2E/DX2 ! ! A51 A(16,21,23) 117.8099 estimate D2E/DX2 ! ! A52 A(22,21,23) 124.3245 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.2626 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 61.2626 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 1.422286 3 6 0 1.193350 0.000000 2.071436 4 6 0 1.125168 0.000000 3.471666 5 6 0 2.277646 0.000000 4.226591 6 6 0 3.550136 0.000000 3.622700 7 6 0 3.592944 0.000000 2.224280 8 6 0 2.439856 0.000000 1.447307 9 1 0 2.526256 0.000000 0.370058 10 1 0 4.556544 0.000000 1.726538 11 6 0 4.801553 0.000000 4.368418 12 6 0 4.957352 0.000000 5.705065 13 6 0 6.219745 0.000000 6.434386 14 6 0 6.186237 0.000000 7.840360 15 6 0 7.345807 0.000000 8.595614 16 6 0 8.571417 0.000000 7.942187 17 6 0 8.648048 0.000000 6.551801 18 6 0 7.482312 0.000000 5.811305 19 1 0 7.556010 0.000000 4.731823 20 1 0 9.617534 0.000000 6.074629 21 7 0 9.806617 0.000000 8.729418 22 8 0 9.707198 0.000000 9.953055 23 8 0 10.873708 0.000000 8.121267 24 1 0 7.316841 0.000000 9.675705 25 1 0 5.227048 0.000000 8.344728 26 1 0 4.074432 0.000000 6.336640 27 1 0 5.689441 0.000000 3.742639 28 1 0 2.188465 0.000000 5.305696 29 1 0 0.149320 0.000000 3.940929 30 1 0 -1.046387 0.000000 -0.296309 31 1 0 0.490141 0.893874 -0.396436 32 1 0 0.490141 -0.893874 -0.396436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422286 0.000000 3 C 2.390592 1.358484 0.000000 4 C 3.649448 2.337939 1.401889 0.000000 5 C 4.801223 3.612727 2.412549 1.377722 0.000000 6 C 5.072220 4.176755 2.821500 2.429667 1.408514 7 C 4.225715 3.681364 2.404457 2.765120 2.395675 8 C 2.836829 2.439985 1.394029 2.413801 2.784013 9 H 2.553216 2.736632 2.161326 3.403384 3.864538 10 H 4.872681 4.566690 3.380832 3.849650 3.382844 11 C 6.491378 5.633348 4.277296 3.784174 2.527889 12 C 7.557983 6.551147 5.231727 4.435505 3.060508 13 C 8.949109 7.987889 6.655823 5.893423 4.518241 14 C 9.987030 8.914101 7.629509 6.685799 5.323195 15 C 11.306877 10.267303 8.967587 8.059230 6.691383 16 C 11.685355 10.769321 9.428764 8.685170 7.308707 17 C 10.849646 10.054882 8.697482 8.129019 6.781491 18 C 9.473978 8.674588 7.316944 6.774009 5.440576 19 H 8.915348 8.249019 6.896456 6.553146 5.302488 20 H 11.375328 10.683691 9.326974 8.882325 7.568963 21 N 13.129070 12.229632 10.886556 10.149459 8.772733 22 O 13.902985 12.922991 11.601962 10.754518 9.380332 23 O 13.571754 12.771604 11.415331 10.800593 9.437202 24 H 12.130763 11.029736 9.763301 8.765096 7.422016 25 H 9.846650 8.674228 7.458211 6.369627 5.065375 26 H 7.533525 6.383719 5.147096 4.111719 2.771416 27 H 6.810073 6.144410 4.796640 4.572310 3.445947 28 H 5.739319 4.457605 3.383887 2.119968 1.082784 29 H 3.943757 2.523065 2.141262 1.082815 2.147411 30 H 1.087532 2.012088 3.259239 4.348941 5.613005 31 H 1.093806 2.084946 2.717335 4.020508 5.036523 32 H 1.093806 2.084946 2.717335 4.020508 5.036523 6 7 8 9 10 6 C 0.000000 7 C 1.399075 0.000000 8 C 2.442346 1.390431 0.000000 9 H 3.409987 2.139150 1.080709 0.000000 10 H 2.146692 1.084560 2.135026 2.441743 0.000000 11 C 1.456757 2.461313 3.756394 4.600420 2.653216 12 C 2.513265 3.738646 4.946340 5.862809 3.998665 13 C 3.877163 4.962366 6.257676 7.100559 4.993002 14 C 4.973699 6.185913 7.409891 8.318706 6.327299 15 C 6.255957 7.394449 8.669870 9.533512 7.413784 16 C 6.623536 7.581533 8.931937 9.689226 7.399560 17 C 5.879485 6.654436 8.037257 8.700016 6.326418 18 C 4.500223 5.290929 6.668646 7.360005 5.024484 19 H 4.156583 4.689740 6.079726 6.657584 4.246002 20 H 6.544103 7.149886 8.539975 9.101009 6.672295 21 N 8.076022 8.995919 10.358489 11.085241 8.752348 22 O 8.830788 9.854850 11.187582 11.974964 9.705917 23 O 8.594871 9.369310 10.755073 11.391277 8.988833 24 H 7.129301 8.330134 9.565119 10.466364 8.414778 25 H 5.010946 6.334838 7.439277 8.419599 6.652068 26 H 2.764119 4.140451 5.155328 6.164166 4.635242 27 H 2.142665 2.588574 3.978486 4.623856 2.312600 28 H 2.164861 3.386397 3.866569 4.947184 4.291639 29 H 3.415672 3.847783 3.385957 4.289633 4.932256 30 H 6.040418 5.279845 3.897960 3.634257 5.956907 31 H 5.129916 4.158672 2.828390 2.352082 4.673506 32 H 5.129916 4.158672 2.828390 2.352082 4.673506 11 12 13 14 15 11 C 0.000000 12 C 1.345696 0.000000 13 C 2.505892 1.457925 0.000000 14 C 3.737878 2.463665 1.406373 0.000000 15 C 4.933803 3.749665 2.436990 1.383839 0.000000 16 C 5.194583 4.250433 2.793532 2.387352 1.388916 17 C 4.422972 3.786581 2.431139 2.778650 2.423428 18 C 3.044403 2.527194 1.407943 2.407669 2.787653 19 H 2.778326 2.774927 2.164330 3.396951 3.869505 20 H 5.109288 4.674813 3.416781 3.858964 3.393540 21 N 6.638447 5.715075 4.258265 3.727945 2.464445 22 O 7.433271 6.372320 4.954125 4.106172 2.723750 23 O 7.138273 6.390720 4.950246 4.695880 3.559648 24 H 5.873156 4.618784 3.421953 2.155633 1.080479 25 H 3.999011 2.653405 2.152871 1.083712 2.133561 26 H 2.098238 1.085557 2.147539 2.592469 3.975532 27 H 1.086252 2.094533 2.743487 4.127726 5.127856 28 H 2.776098 2.797541 4.186307 4.733572 6.117331 29 H 4.671833 5.121460 6.562575 7.186788 8.570619 30 H 7.480514 8.488897 9.904491 10.886516 12.226824 31 H 6.487767 7.614677 8.960330 10.054319 11.342669 32 H 6.487767 7.614677 8.960330 10.054319 11.342669 16 17 18 19 20 16 C 0.000000 17 C 1.392496 0.000000 18 C 2.393074 1.381041 0.000000 19 H 3.367118 2.122467 1.081995 0.000000 20 H 2.140592 1.080554 2.151398 2.460287 0.000000 21 N 1.464736 2.466637 3.730653 4.587592 2.661514 22 O 2.309457 3.562348 4.701511 5.647023 3.879462 23 O 2.309246 2.723378 4.103351 4.742937 2.401395 24 H 2.139870 3.395716 3.867940 4.949663 4.273282 25 H 3.368508 3.862361 3.391821 4.298505 4.942643 26 H 4.775003 4.578674 3.448133 3.833643 5.549291 27 H 5.093327 4.079797 2.737474 2.112478 4.568160 28 H 6.906023 6.578677 5.317938 5.398136 7.468757 29 H 9.324257 8.890727 7.567766 7.448796 9.705656 30 H 12.663924 11.869233 10.490075 9.964103 12.422080 31 H 11.646401 10.753067 9.392844 8.776364 11.224215 32 H 11.646401 10.753067 9.392844 8.776364 11.224215 21 22 23 24 25 21 N 0.000000 22 O 1.227669 0.000000 23 O 1.228223 2.171680 0.000000 24 H 2.663539 2.406394 3.881698 0.000000 25 H 4.595698 4.760091 5.651080 2.477647 0.000000 26 H 6.211548 6.693767 7.029584 4.654307 2.315371 27 H 6.466769 7.396731 6.785941 6.152210 4.625260 28 H 8.352132 8.839078 9.130218 6.737746 4.297523 29 H 10.779286 11.291532 11.510331 9.179379 6.721366 30 H 14.115645 14.855607 14.592609 13.014786 10.678179 31 H 13.071991 13.887589 13.459894 12.200445 9.982247 32 H 13.071991 13.887589 13.459894 12.200445 9.982247 26 27 28 29 30 26 H 0.000000 27 H 3.055666 0.000000 28 H 2.149353 3.834056 0.000000 29 H 4.598471 5.543669 2.453711 0.000000 30 H 8.379666 7.853947 6.468905 4.402716 0.000000 31 H 7.679874 6.705496 6.016446 4.441611 1.780436 32 H 7.679874 6.705496 6.016446 4.441611 1.780436 31 32 31 H 0.000000 32 H 1.787748 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 6.626509 -3.027439 0.000000 2 8 0 6.133885 -1.693190 0.000000 3 6 0 4.789562 -1.497551 0.000000 4 6 0 4.368539 -0.160378 0.000000 5 6 0 3.025921 0.148645 0.000000 6 6 0 2.041361 -0.858606 0.000000 7 6 0 2.485560 -2.185293 0.000000 8 6 0 3.836386 -2.514788 0.000000 9 1 0 4.128451 -3.555283 0.000000 10 1 0 1.754004 -2.985978 0.000000 11 6 0 0.609117 -0.592489 0.000000 12 6 0 0.000000 0.607459 0.000000 13 6 0 -1.436861 0.854393 0.000000 14 6 0 -1.892401 2.184945 0.000000 15 6 0 -3.241785 2.491821 0.000000 16 6 0 -4.165210 1.454337 0.000000 17 6 0 -3.755523 0.123472 0.000000 18 6 0 -2.405466 -0.167423 0.000000 19 1 0 -2.100712 -1.205613 0.000000 20 1 0 -4.499726 -0.659956 0.000000 21 7 0 -5.596619 1.765015 0.000000 22 8 0 -5.927174 2.947345 0.000000 23 8 0 -6.387019 0.824909 0.000000 24 1 0 -3.588713 3.515088 0.000000 25 1 0 -1.167277 2.990319 0.000000 26 1 0 0.609516 1.505749 0.000000 27 1 0 -0.007067 -1.487062 0.000000 28 1 0 2.735823 1.191844 0.000000 29 1 0 5.121449 0.617834 0.000000 30 1 0 7.710756 -2.942980 0.000000 31 1 0 6.304017 -3.569102 0.893874 32 1 0 6.304017 -3.569102 -0.893874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0960558 0.0988017 0.0944109 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 1219.8746135882 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.07D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.29D-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= 20373708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2444 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1911 573. Error on total polarization charges = 0.01941 SCF Done: E(RB3LYP) = -860.006902520 A.U. after 16 cycles NFock= 16 Conv=0.15D-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 -- -19.16977 -19.16971 -19.16869 -14.56359 -10.24792 Alpha occ. eigenvalues -- -10.23834 -10.22444 -10.21240 -10.20266 -10.20249 Alpha occ. eigenvalues -- -10.19472 -10.19427 -10.19410 -10.19111 -10.18778 Alpha occ. eigenvalues -- -10.18710 -10.18613 -10.18218 -10.18156 -1.24441 Alpha occ. eigenvalues -- -1.08271 -1.07122 -0.89946 -0.87575 -0.83591 Alpha occ. eigenvalues -- -0.80043 -0.77696 -0.76838 -0.75625 -0.72114 Alpha occ. eigenvalues -- -0.69121 -0.64275 -0.62858 -0.62622 -0.60019 Alpha occ. eigenvalues -- -0.57638 -0.57133 -0.54955 -0.54757 -0.53478 Alpha occ. eigenvalues -- -0.51793 -0.50370 -0.48477 -0.47888 -0.47225 Alpha occ. eigenvalues -- -0.46454 -0.45907 -0.44774 -0.43647 -0.42788 Alpha occ. eigenvalues -- -0.40601 -0.40581 -0.40511 -0.39695 -0.37324 Alpha occ. eigenvalues -- -0.37246 -0.35963 -0.35526 -0.34047 -0.33409 Alpha occ. eigenvalues -- -0.33121 -0.32211 -0.31333 -0.28286 -0.27404 Alpha occ. eigenvalues -- -0.27099 -0.21719 Alpha virt. eigenvalues -- -0.11214 -0.05854 -0.03447 -0.02638 -0.00127 Alpha virt. eigenvalues -- 0.00238 0.00848 0.01410 0.02213 0.02562 Alpha virt. eigenvalues -- 0.03678 0.03819 0.03944 0.04099 0.04557 Alpha virt. eigenvalues -- 0.04844 0.05385 0.06004 0.06189 0.06903 Alpha virt. eigenvalues -- 0.07606 0.07955 0.08506 0.08839 0.08884 Alpha virt. eigenvalues -- 0.09172 0.10503 0.10875 0.11412 0.11895 Alpha virt. eigenvalues -- 0.11982 0.12401 0.13041 0.13184 0.13374 Alpha virt. eigenvalues -- 0.13888 0.13899 0.14211 0.14420 0.14669 Alpha virt. eigenvalues -- 0.15481 0.15492 0.15658 0.15734 0.16156 Alpha virt. eigenvalues -- 0.16978 0.17167 0.17814 0.18250 0.18363 Alpha virt. eigenvalues -- 0.18492 0.18652 0.19223 0.19574 0.19967 Alpha virt. eigenvalues -- 0.20111 0.20311 0.20642 0.20859 0.21035 Alpha virt. eigenvalues -- 0.21279 0.21646 0.22396 0.22631 0.22690 Alpha virt. eigenvalues -- 0.22888 0.23101 0.23699 0.24044 0.24135 Alpha virt. eigenvalues -- 0.24419 0.25109 0.25660 0.26055 0.26678 Alpha virt. eigenvalues -- 0.27464 0.27998 0.28160 0.28206 0.28361 Alpha virt. eigenvalues -- 0.28725 0.29471 0.29513 0.30337 0.30869 Alpha virt. eigenvalues -- 0.31101 0.31360 0.32500 0.32891 0.33415 Alpha virt. eigenvalues -- 0.33799 0.33982 0.34504 0.35215 0.35468 Alpha virt. eigenvalues -- 0.36371 0.37161 0.38748 0.39112 0.40316 Alpha virt. eigenvalues -- 0.40782 0.41429 0.41990 0.42539 0.43972 Alpha virt. eigenvalues -- 0.44581 0.45493 0.46385 0.47054 0.47589 Alpha virt. eigenvalues -- 0.47682 0.48110 0.48632 0.49760 0.50114 Alpha virt. eigenvalues -- 0.50788 0.51214 0.51661 0.51858 0.52100 Alpha virt. eigenvalues -- 0.52148 0.52291 0.52905 0.53909 0.53983 Alpha virt. eigenvalues -- 0.54431 0.55254 0.55341 0.56527 0.56731 Alpha virt. eigenvalues -- 0.57280 0.57703 0.59037 0.59080 0.59677 Alpha virt. eigenvalues -- 0.60193 0.61166 0.61377 0.62090 0.62198 Alpha virt. eigenvalues -- 0.62787 0.62856 0.62914 0.64513 0.65212 Alpha virt. eigenvalues -- 0.65714 0.66020 0.66304 0.67723 0.68247 Alpha virt. eigenvalues -- 0.68467 0.68731 0.69229 0.69897 0.70076 Alpha virt. eigenvalues -- 0.70290 0.70575 0.72798 0.73604 0.74378 Alpha virt. eigenvalues -- 0.74532 0.75222 0.75392 0.76224 0.76682 Alpha virt. eigenvalues -- 0.77274 0.77759 0.78497 0.78773 0.80190 Alpha virt. eigenvalues -- 0.80879 0.81652 0.82006 0.82171 0.82868 Alpha virt. eigenvalues -- 0.83137 0.83147 0.83640 0.84093 0.84614 Alpha virt. eigenvalues -- 0.84995 0.85697 0.85977 0.86339 0.86405 Alpha virt. eigenvalues -- 0.87923 0.88769 0.89779 0.90455 0.90763 Alpha virt. eigenvalues -- 0.91014 0.93852 0.95742 0.96417 0.97665 Alpha virt. eigenvalues -- 0.99556 1.00174 1.00564 1.00994 1.01852 Alpha virt. eigenvalues -- 1.03695 1.05116 1.05155 1.06303 1.06362 Alpha virt. eigenvalues -- 1.07052 1.07859 1.08850 1.09609 1.11361 Alpha virt. eigenvalues -- 1.11560 1.11677 1.13623 1.14405 1.15350 Alpha virt. eigenvalues -- 1.15643 1.15857 1.16072 1.17221 1.17706 Alpha virt. eigenvalues -- 1.18488 1.20183 1.20481 1.20530 1.21468 Alpha virt. eigenvalues -- 1.21817 1.23069 1.23752 1.23815 1.24932 Alpha virt. eigenvalues -- 1.26266 1.28331 1.28661 1.28788 1.29747 Alpha virt. eigenvalues -- 1.32118 1.32234 1.32880 1.33838 1.34744 Alpha virt. eigenvalues -- 1.34859 1.35346 1.36308 1.37769 1.38296 Alpha virt. eigenvalues -- 1.38394 1.38938 1.39451 1.41721 1.42804 Alpha virt. eigenvalues -- 1.43482 1.44018 1.48687 1.49513 1.50414 Alpha virt. eigenvalues -- 1.51122 1.52130 1.52819 1.54765 1.55967 Alpha virt. eigenvalues -- 1.59917 1.61181 1.61723 1.62340 1.62631 Alpha virt. eigenvalues -- 1.64312 1.64471 1.65671 1.67331 1.68015 Alpha virt. eigenvalues -- 1.68990 1.70998 1.71277 1.73604 1.74215 Alpha virt. eigenvalues -- 1.75755 1.76972 1.77355 1.77618 1.77930 Alpha virt. eigenvalues -- 1.80099 1.80465 1.83085 1.84264 1.84346 Alpha virt. eigenvalues -- 1.85129 1.85389 1.86570 1.88602 1.89409 Alpha virt. eigenvalues -- 1.90810 1.92419 1.94117 1.95920 1.97330 Alpha virt. eigenvalues -- 1.99023 2.01629 2.02870 2.04226 2.06675 Alpha virt. eigenvalues -- 2.13625 2.16550 2.17866 2.18625 2.19248 Alpha virt. eigenvalues -- 2.22295 2.24642 2.25432 2.26103 2.28644 Alpha virt. eigenvalues -- 2.31934 2.32829 2.34500 2.35981 2.38529 Alpha virt. eigenvalues -- 2.39255 2.40700 2.46272 2.49437 2.51356 Alpha virt. eigenvalues -- 2.52336 2.54534 2.58349 2.59263 2.61857 Alpha virt. eigenvalues -- 2.61997 2.62291 2.62450 2.63369 2.65047 Alpha virt. eigenvalues -- 2.66440 2.69869 2.70592 2.71380 2.74630 Alpha virt. eigenvalues -- 2.74754 2.76258 2.76820 2.76918 2.78036 Alpha virt. eigenvalues -- 2.79002 2.79866 2.81283 2.81925 2.81949 Alpha virt. eigenvalues -- 2.83987 2.84201 2.85452 2.85819 2.86084 Alpha virt. eigenvalues -- 2.87168 2.88292 2.93772 2.95664 2.96697 Alpha virt. eigenvalues -- 2.97873 3.04126 3.04231 3.05310 3.07200 Alpha virt. eigenvalues -- 3.07663 3.08074 3.09194 3.09766 3.10679 Alpha virt. eigenvalues -- 3.11980 3.12466 3.12911 3.13987 3.14612 Alpha virt. eigenvalues -- 3.17781 3.17984 3.20854 3.21260 3.22771 Alpha virt. eigenvalues -- 3.25648 3.26771 3.27461 3.28357 3.29311 Alpha virt. eigenvalues -- 3.29997 3.31202 3.33050 3.33439 3.34209 Alpha virt. eigenvalues -- 3.34360 3.34925 3.35134 3.36909 3.37362 Alpha virt. eigenvalues -- 3.39037 3.41516 3.41830 3.43326 3.44543 Alpha virt. eigenvalues -- 3.46727 3.46911 3.48702 3.48958 3.50670 Alpha virt. eigenvalues -- 3.51775 3.53501 3.54440 3.55708 3.56243 Alpha virt. eigenvalues -- 3.57025 3.57631 3.57953 3.58495 3.59229 Alpha virt. eigenvalues -- 3.59645 3.60832 3.61150 3.61757 3.62123 Alpha virt. eigenvalues -- 3.63193 3.65067 3.66711 3.66750 3.68908 Alpha virt. eigenvalues -- 3.69258 3.71536 3.72515 3.73332 3.75247 Alpha virt. eigenvalues -- 3.76107 3.77812 3.78253 3.79038 3.79424 Alpha virt. eigenvalues -- 3.80654 3.81111 3.84096 3.85211 3.85438 Alpha virt. eigenvalues -- 3.88479 3.89782 3.92913 3.93311 3.94953 Alpha virt. eigenvalues -- 3.96269 3.96760 3.99279 4.00464 4.02366 Alpha virt. eigenvalues -- 4.04846 4.09448 4.10063 4.11442 4.14990 Alpha virt. eigenvalues -- 4.17118 4.18724 4.21272 4.22868 4.25457 Alpha virt. eigenvalues -- 4.29277 4.34128 4.41741 4.48011 4.54927 Alpha virt. eigenvalues -- 4.56061 4.62609 4.64835 4.68788 4.75829 Alpha virt. eigenvalues -- 4.80221 4.81345 4.81585 4.82670 4.88286 Alpha virt. eigenvalues -- 5.00245 5.01318 5.02591 5.03319 5.05550 Alpha virt. eigenvalues -- 5.10297 5.23846 5.26461 5.29720 5.48663 Alpha virt. eigenvalues -- 5.49961 5.52032 5.90106 5.98949 6.32530 Alpha virt. eigenvalues -- 6.71288 6.73132 6.80525 6.83737 6.91135 Alpha virt. eigenvalues -- 6.94878 6.97312 7.02794 7.03477 7.07268 Alpha virt. eigenvalues -- 7.16095 7.25344 7.28752 7.44194 7.51090 Alpha virt. eigenvalues -- 23.67778 23.72938 23.91195 23.97519 24.00041 Alpha virt. eigenvalues -- 24.03545 24.04542 24.06072 24.08063 24.11084 Alpha virt. eigenvalues -- 24.14472 24.16577 24.17961 24.19585 24.27045 Alpha virt. eigenvalues -- 35.55507 49.93954 50.04074 50.05173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882064 0.195760 -0.056143 0.146438 0.033874 -0.009407 2 O 0.195760 8.461607 0.394853 -0.558757 -0.044253 -0.027628 3 C -0.056143 0.394853 6.082990 0.198117 -0.020349 -0.562615 4 C 0.146438 -0.558757 0.198117 7.092763 0.011638 0.245619 5 C 0.033874 -0.044253 -0.020349 0.011638 6.899338 -0.205604 6 C -0.009407 -0.027628 -0.562615 0.245619 -0.205604 5.596309 7 C -0.071176 0.004119 -0.095830 -0.019981 -0.887798 0.952286 8 C -0.189543 0.152185 0.146588 -0.918023 -0.243838 -0.247403 9 H -0.001924 -0.007325 -0.130045 -0.000961 -0.010072 0.026047 10 H 0.000316 -0.000389 0.003378 -0.009941 0.020707 -0.054785 11 C 0.003643 0.006741 -0.076054 -0.142192 0.168289 0.283931 12 C 0.000135 0.000377 -0.035982 -0.113681 0.272029 -0.225571 13 C 0.000508 0.000237 -0.006440 0.026216 0.085809 -0.202233 14 C 0.000095 0.000037 -0.002817 0.001931 0.057576 -0.337684 15 C 0.000001 -0.000002 0.000941 -0.002643 -0.036042 0.072993 16 C 0.000006 0.000001 0.000435 0.001885 0.007774 -0.014535 17 C -0.000015 -0.000005 -0.002430 0.007317 -0.052268 0.069158 18 C -0.000052 -0.000026 0.003824 -0.014687 -0.027315 0.123066 19 H 0.000000 0.000000 -0.000006 -0.000337 -0.000822 -0.000807 20 H 0.000000 0.000000 0.000001 0.000001 0.000054 0.000185 21 N -0.000000 -0.000000 -0.000001 -0.000001 0.000014 0.000270 22 O -0.000000 -0.000000 -0.000000 -0.000002 -0.000054 0.000039 23 O -0.000000 0.000000 -0.000000 -0.000002 -0.000044 -0.000014 24 H -0.000000 0.000000 -0.000001 0.000001 -0.000040 -0.000018 25 H -0.000000 0.000000 -0.000023 -0.000244 0.000699 -0.003012 26 H 0.000009 -0.000002 0.002759 -0.005237 0.022344 -0.019695 27 H 0.000025 -0.000007 0.003645 -0.006956 -0.003182 -0.081753 28 H -0.000053 -0.000661 0.004796 -0.049504 0.444005 -0.078359 29 H -0.001238 0.008422 -0.095068 0.427521 -0.033858 0.027148 30 H 0.407318 -0.045963 0.013053 -0.004186 -0.001197 -0.000689 31 H 0.413955 -0.032643 -0.028692 0.010553 -0.002078 0.000711 32 H 0.413955 -0.032643 -0.028692 0.010553 -0.002078 0.000711 7 8 9 10 11 12 1 C -0.071176 -0.189543 -0.001924 0.000316 0.003643 0.000135 2 O 0.004119 0.152185 -0.007325 -0.000389 0.006741 0.000377 3 C -0.095830 0.146588 -0.130045 0.003378 -0.076054 -0.035982 4 C -0.019981 -0.918023 -0.000961 -0.009941 -0.142192 -0.113681 5 C -0.887798 -0.243838 -0.010072 0.020707 0.168289 0.272029 6 C 0.952286 -0.247403 0.026047 -0.054785 0.283931 -0.225571 7 C 7.483398 -0.267263 0.034117 0.419375 -0.501755 -0.324624 8 C -0.267263 6.780495 0.434822 -0.032676 0.196442 0.028084 9 H 0.034117 0.434822 0.544437 -0.005911 0.003217 -0.000709 10 H 0.419375 -0.032676 -0.005911 0.551971 -0.011824 0.003770 11 C -0.501755 0.196442 0.003217 -0.011824 5.404030 0.931153 12 C -0.324624 0.028084 -0.000709 0.003770 0.931153 5.429498 13 C -0.362106 0.145846 -0.000062 -0.002230 -0.217775 0.330553 14 C -0.131994 0.070644 -0.000028 -0.000272 -0.612626 -0.652103 15 C 0.037217 0.001629 -0.000000 -0.000020 0.146170 0.132568 16 C -0.011074 0.001533 -0.000001 -0.000001 -0.230021 -0.289072 17 C 0.036602 -0.013569 0.000008 -0.000286 -0.034552 -0.088798 18 C 0.088898 -0.076495 -0.000015 0.000918 0.243345 0.252498 19 H -0.000155 0.000436 0.000000 -0.000052 0.003372 -0.006976 20 H 0.000031 -0.000006 -0.000000 0.000000 0.003517 0.003589 21 N 0.000062 -0.000017 0.000000 -0.000000 0.001406 0.007343 22 O 0.000018 -0.000001 0.000000 -0.000000 0.001845 0.001384 23 O 0.000039 0.000002 -0.000000 -0.000000 0.001924 -0.000706 24 H -0.000011 0.000001 0.000000 0.000000 -0.000338 0.004157 25 H -0.000138 -0.000010 0.000000 -0.000000 0.004464 -0.018098 26 H 0.003827 -0.000046 -0.000000 0.000071 -0.027482 0.392468 27 H 0.019289 0.014521 -0.000058 0.007326 0.385894 -0.028309 28 H -0.005358 0.003626 0.000103 -0.000457 -0.002615 0.011652 29 H -0.005058 0.019772 -0.000315 0.000088 0.002608 0.002688 30 H 0.000931 0.001570 0.000245 -0.000002 -0.000023 -0.000009 31 H 0.008161 0.006885 -0.001259 0.000039 -0.000313 -0.000018 32 H 0.008161 0.006885 -0.001259 0.000039 -0.000313 -0.000018 13 14 15 16 17 18 1 C 0.000508 0.000095 0.000001 0.000006 -0.000015 -0.000052 2 O 0.000237 0.000037 -0.000002 0.000001 -0.000005 -0.000026 3 C -0.006440 -0.002817 0.000941 0.000435 -0.002430 0.003824 4 C 0.026216 0.001931 -0.002643 0.001885 0.007317 -0.014687 5 C 0.085809 0.057576 -0.036042 0.007774 -0.052268 -0.027315 6 C -0.202233 -0.337684 0.072993 -0.014535 0.069158 0.123066 7 C -0.362106 -0.131994 0.037217 -0.011074 0.036602 0.088898 8 C 0.145846 0.070644 0.001629 0.001533 -0.013569 -0.076495 9 H -0.000062 -0.000028 -0.000000 -0.000001 0.000008 -0.000015 10 H -0.002230 -0.000272 -0.000020 -0.000001 -0.000286 0.000918 11 C -0.217775 -0.612626 0.146170 -0.230021 -0.034552 0.243345 12 C 0.330553 -0.652103 0.132568 -0.289072 -0.088798 0.252498 13 C 6.604086 0.450828 -0.064455 -1.666122 -0.419573 0.490736 14 C 0.450828 9.168303 -0.004762 0.025248 -0.497345 -1.547970 15 C -0.064455 -0.004762 8.518722 -0.519744 -2.076842 -0.579649 16 C -1.666122 0.025248 -0.519744 10.087377 0.408187 -1.420614 17 C -0.419573 -0.497345 -2.076842 0.408187 7.783205 0.814747 18 C 0.490736 -1.547970 -0.579649 -1.420614 0.814747 7.660320 19 H -0.064347 0.003648 0.005214 0.010419 -0.044830 0.428336 20 H 0.028304 -0.006106 -0.005164 -0.113664 0.442760 0.000976 21 N -0.053436 0.069071 -0.089639 0.115611 -0.045018 -0.012331 22 O 0.073679 0.023759 0.274079 -0.501504 0.025656 0.048038 23 O 0.056874 0.008382 0.045680 -0.485952 0.216905 0.101801 24 H 0.012592 0.005227 0.449575 -0.102107 -0.008312 -0.006408 25 H -0.077030 0.427721 -0.021998 0.022970 0.001705 0.003014 26 H -0.078883 0.006904 0.016077 0.002727 -0.006735 -0.002468 27 H -0.016266 0.003667 0.001382 0.000593 -0.006521 0.016296 28 H 0.002102 0.001320 0.000105 0.000000 -0.000297 -0.001169 29 H 0.000118 0.000004 -0.000009 0.000000 0.000001 0.000002 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000005 -0.000000 0.000000 -0.000000 0.000000 0.000001 32 H -0.000005 -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 -0.000006 0.000001 -0.000001 -0.000000 -0.000000 -0.000001 4 C -0.000337 0.000001 -0.000001 -0.000002 -0.000002 0.000001 5 C -0.000822 0.000054 0.000014 -0.000054 -0.000044 -0.000040 6 C -0.000807 0.000185 0.000270 0.000039 -0.000014 -0.000018 7 C -0.000155 0.000031 0.000062 0.000018 0.000039 -0.000011 8 C 0.000436 -0.000006 -0.000017 -0.000001 0.000002 0.000001 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000052 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.003372 0.003517 0.001406 0.001845 0.001924 -0.000338 12 C -0.006976 0.003589 0.007343 0.001384 -0.000706 0.004157 13 C -0.064347 0.028304 -0.053436 0.073679 0.056874 0.012592 14 C 0.003648 -0.006106 0.069071 0.023759 0.008382 0.005227 15 C 0.005214 -0.005164 -0.089639 0.274079 0.045680 0.449575 16 C 0.010419 -0.113664 0.115611 -0.501504 -0.485952 -0.102107 17 C -0.044830 0.442760 -0.045018 0.025656 0.216905 -0.008312 18 C 0.428336 0.000976 -0.012331 0.048038 0.101801 -0.006408 19 H 0.551342 -0.005266 -0.000320 0.000050 0.000108 0.000085 20 H -0.005266 0.513921 -0.009506 0.000130 0.002885 -0.000286 21 N -0.000320 -0.009506 6.209576 0.420222 0.421682 -0.009520 22 O 0.000050 0.000130 0.420222 7.904595 -0.064527 0.002165 23 O 0.000108 0.002885 0.421682 -0.064527 7.901695 0.000028 24 H 0.000085 -0.000286 -0.009520 0.002165 0.000028 0.513841 25 H -0.000385 0.000075 -0.000336 0.000125 0.000053 -0.005218 26 H -0.000235 0.000025 -0.000037 0.000002 -0.000000 -0.000060 27 H 0.003961 0.000039 -0.000020 -0.000000 0.000001 0.000000 28 H 0.000014 -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 0.000025 -0.000053 -0.001238 0.407318 2 O 0.000000 -0.000002 -0.000007 -0.000661 0.008422 -0.045963 3 C -0.000023 0.002759 0.003645 0.004796 -0.095068 0.013053 4 C -0.000244 -0.005237 -0.006956 -0.049504 0.427521 -0.004186 5 C 0.000699 0.022344 -0.003182 0.444005 -0.033858 -0.001197 6 C -0.003012 -0.019695 -0.081753 -0.078359 0.027148 -0.000689 7 C -0.000138 0.003827 0.019289 -0.005358 -0.005058 0.000931 8 C -0.000010 -0.000046 0.014521 0.003626 0.019772 0.001570 9 H 0.000000 -0.000000 -0.000058 0.000103 -0.000315 0.000245 10 H -0.000000 0.000071 0.007326 -0.000457 0.000088 -0.000002 11 C 0.004464 -0.027482 0.385894 -0.002615 0.002608 -0.000023 12 C -0.018098 0.392468 -0.028309 0.011652 0.002688 -0.000009 13 C -0.077030 -0.078883 -0.016266 0.002102 0.000118 0.000000 14 C 0.427721 0.006904 0.003667 0.001320 0.000004 0.000000 15 C -0.021998 0.016077 0.001382 0.000105 -0.000009 0.000000 16 C 0.022970 0.002727 0.000593 0.000000 0.000000 -0.000000 17 C 0.001705 -0.006735 -0.006521 -0.000297 0.000001 -0.000000 18 C 0.003014 -0.002468 0.016296 -0.001169 0.000002 -0.000000 19 H -0.000385 -0.000235 0.003961 0.000014 -0.000000 0.000000 20 H 0.000075 0.000025 0.000039 -0.000000 0.000000 0.000000 21 N -0.000336 -0.000037 -0.000020 0.000000 -0.000000 -0.000000 22 O 0.000125 0.000002 -0.000000 0.000000 -0.000000 -0.000000 23 O 0.000053 -0.000000 0.000001 0.000000 -0.000000 0.000000 24 H -0.005218 -0.000060 0.000000 0.000000 0.000000 0.000000 25 H 0.540188 0.007037 0.000073 -0.000041 0.000000 0.000000 26 H 0.007037 0.568346 0.008030 0.003451 0.000038 -0.000000 27 H 0.000073 0.008030 0.569447 -0.000226 0.000024 -0.000000 28 H -0.000041 0.003451 -0.000226 0.562811 -0.006150 -0.000000 29 H 0.000000 0.000038 0.000024 -0.006150 0.543680 -0.000042 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000042 0.529261 31 H -0.000000 0.000000 0.000000 -0.000002 0.000083 -0.025043 32 H -0.000000 0.000000 0.000000 -0.000002 0.000083 -0.025043 31 32 1 C 0.413955 0.413955 2 O -0.032643 -0.032643 3 C -0.028692 -0.028692 4 C 0.010553 0.010553 5 C -0.002078 -0.002078 6 C 0.000711 0.000711 7 C 0.008161 0.008161 8 C 0.006885 0.006885 9 H -0.001259 -0.001259 10 H 0.000039 0.000039 11 C -0.000313 -0.000313 12 C -0.000018 -0.000018 13 C -0.000005 -0.000005 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 0.000083 0.000083 30 H -0.025043 -0.025043 31 H 0.544982 -0.044613 32 H -0.044613 0.544982 Mulliken charges: 1 1 C -0.168551 2 O -0.474034 3 C 0.285809 4 C -0.333219 5 C -0.453256 6 C 0.673337 7 C -0.412209 8 C -0.023073 9 H 0.116947 10 H 0.110846 11 C 0.065890 12 C -0.019268 13 C 0.922479 14 C -0.530654 15 C -0.301383 16 C 0.669647 17 C -0.508852 18 C -0.587617 19 H 0.117552 20 H 0.143507 21 N -0.025075 22 O -0.209699 23 O -0.206813 24 H 0.144647 25 H 0.118408 26 H 0.106767 27 H 0.109084 28 H 0.110909 29 H 0.109458 30 H 0.149818 31 H 0.149298 32 H 0.149298 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279862 2 O -0.474034 3 C 0.285809 4 C -0.223760 5 C -0.342346 6 C 0.673337 7 C -0.301363 8 C 0.093874 11 C 0.174975 12 C 0.087499 13 C 0.922479 14 C -0.412246 15 C -0.156736 16 C 0.669647 17 C -0.365345 18 C -0.470065 21 N -0.025075 22 O -0.209699 23 O -0.206813 Electronic spatial extent (au): = 10401.0016 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6461 Y= -4.3635 Z= 0.0000 Tot= 10.5872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.6865 YY= -94.9032 ZZ= -115.6139 XY= 3.2217 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6186 YY= 26.1646 ZZ= 5.4540 XY= 3.2217 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 531.3511 YYY= -52.6262 ZZZ= 0.0000 XYY= 111.8155 XXY= -223.5504 XXZ= 0.0000 XZZ= -15.2160 YZZ= 2.9593 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13503.6181 YYYY= -1986.8262 ZZZZ= -135.3517 XXXY= 2059.1954 XXXZ= 0.0000 YYYX= 1777.7623 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2099.2603 XXZZ= -1935.9904 YYZZ= -394.5306 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 637.9669 N-N= 1.219874613588D+03 E-N=-4.444287627121D+03 KE= 8.566100523886D+02 Symmetry A' KE= 8.260038595387D+02 Symmetry A" KE= 3.060619284995D+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 -0.000068436 -0.000000000 -0.004690542 2 8 0.000809122 -0.000000000 0.003642255 3 6 -0.000693376 0.000000000 -0.000096173 4 6 -0.000560329 -0.000000000 0.000084930 5 6 -0.000119913 0.000000000 0.001928504 6 6 -0.000130740 -0.000000000 0.000843950 7 6 0.000863768 0.000000000 -0.001336472 8 6 0.000421528 0.000000000 -0.001174588 9 1 0.000076649 -0.000000000 0.000071044 10 1 -0.000153871 -0.000000000 -0.000095737 11 6 0.001503921 0.000000000 -0.002352833 12 6 -0.000998160 -0.000000000 0.002977990 13 6 -0.000743732 -0.000000000 -0.001136675 14 6 -0.000467011 -0.000000000 0.002558933 15 6 -0.001264453 0.000000000 0.000972726 16 6 0.003619251 0.000000000 0.002119255 17 6 0.000566836 0.000000000 -0.001362405 18 6 0.001895533 -0.000000000 -0.001419098 19 1 0.000321434 -0.000000000 0.000181820 20 1 -0.000700994 0.000000000 -0.000957010 21 7 -0.012221189 0.000000000 -0.008272203 22 8 0.003563691 -0.000000000 0.004911435 23 8 0.005628801 -0.000000000 0.001426177 24 1 -0.001156550 0.000000000 -0.000201069 25 1 0.000306686 -0.000000000 0.000082443 26 1 0.000318623 0.000000000 0.000186120 27 1 -0.000238262 0.000000000 -0.000165096 28 1 -0.000180468 -0.000000000 0.000029726 29 1 0.000067020 0.000000000 0.000609128 30 1 0.000236880 -0.000000000 -0.000102616 31 1 -0.000251130 -0.000525065 0.000368040 32 1 -0.000251130 0.000525065 0.000368040 ------------------------------------------------------------------- Cartesian Forces: Max 0.012221189 RMS 0.002022067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006169873 RMS 0.001057608 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00835 0.00835 0.01323 0.01338 0.01397 Eigenvalues --- 0.01762 0.01821 0.01830 0.02043 0.02051 Eigenvalues --- 0.02094 0.02101 0.02125 0.02136 0.02151 Eigenvalues --- 0.02157 0.02166 0.02183 0.02192 0.02208 Eigenvalues --- 0.02227 0.02232 0.02241 0.02266 0.02271 Eigenvalues --- 0.02278 0.02807 0.10064 0.10666 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 0.22967 0.24000 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34377 0.34377 0.35099 Eigenvalues --- 0.35249 0.35331 0.35449 0.35550 0.35656 Eigenvalues --- 0.35660 0.35754 0.35909 0.35927 0.35937 Eigenvalues --- 0.36378 0.37225 0.37373 0.41595 0.41621 Eigenvalues --- 0.42118 0.42238 0.42394 0.45434 0.45576 Eigenvalues --- 0.45700 0.46167 0.46713 0.47614 0.48691 Eigenvalues --- 0.48842 0.53255 0.55947 0.91831 0.92065 RFO step: Lambda=-4.96430864D-04 EMin= 8.35442717D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00625452 RMS(Int)= 0.00002315 Iteration 2 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 3.70D-09 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68773 0.00405 0.00000 0.00959 0.00959 2.69733 R2 2.05514 -0.00020 0.00000 -0.00056 -0.00056 2.05457 R3 2.06699 -0.00068 0.00000 -0.00197 -0.00197 2.06503 R4 2.06699 -0.00068 0.00000 -0.00197 -0.00197 2.06503 R5 2.56716 -0.00021 0.00000 -0.00040 -0.00040 2.56676 R6 2.64919 0.00150 0.00000 0.00332 0.00332 2.65251 R7 2.63433 0.00093 0.00000 0.00197 0.00197 2.63630 R8 2.60352 0.00059 0.00000 0.00122 0.00122 2.60474 R9 2.04622 0.00021 0.00000 0.00057 0.00057 2.04680 R10 2.66171 0.00094 0.00000 0.00215 0.00215 2.66386 R11 2.04617 0.00005 0.00000 0.00013 0.00013 2.04629 R12 2.64387 0.00156 0.00000 0.00339 0.00339 2.64726 R13 2.75287 -0.00028 0.00000 -0.00075 -0.00075 2.75212 R14 2.62753 0.00010 0.00000 0.00018 0.00018 2.62771 R15 2.04952 -0.00009 0.00000 -0.00027 -0.00027 2.04926 R16 2.04224 -0.00007 0.00000 -0.00018 -0.00018 2.04206 R17 2.54300 0.00188 0.00000 0.00335 0.00335 2.54635 R18 2.05272 -0.00010 0.00000 -0.00028 -0.00028 2.05244 R19 2.75508 -0.00111 0.00000 -0.00297 -0.00297 2.75211 R20 2.05141 -0.00015 0.00000 -0.00043 -0.00043 2.05098 R21 2.65766 0.00156 0.00000 0.00344 0.00344 2.66110 R22 2.66063 0.00164 0.00000 0.00364 0.00364 2.66427 R23 2.61508 -0.00128 0.00000 -0.00264 -0.00264 2.61244 R24 2.04792 -0.00024 0.00000 -0.00066 -0.00066 2.04726 R25 2.62467 0.00230 0.00000 0.00489 0.00489 2.62956 R26 2.04181 -0.00017 0.00000 -0.00048 -0.00048 2.04133 R27 2.63144 0.00209 0.00000 0.00452 0.00452 2.63596 R28 2.76795 -0.00359 0.00000 -0.00986 -0.00986 2.75809 R29 2.60979 -0.00111 0.00000 -0.00227 -0.00227 2.60752 R30 2.04195 -0.00020 0.00000 -0.00057 -0.00057 2.04138 R31 2.04467 -0.00016 0.00000 -0.00044 -0.00044 2.04423 R32 2.31996 0.00460 0.00000 0.00500 0.00500 2.32496 R33 2.32100 0.00419 0.00000 0.00456 0.00456 2.32556 A1 1.84675 0.00034 0.00000 0.00240 0.00240 1.84915 A2 1.94168 -0.00022 0.00000 -0.00153 -0.00154 1.94014 A3 1.94168 -0.00022 0.00000 -0.00153 -0.00154 1.94014 A4 1.90965 0.00002 0.00000 0.00036 0.00036 1.91001 A5 1.90965 0.00002 0.00000 0.00036 0.00036 1.91001 A6 1.91312 0.00008 0.00000 0.00006 0.00005 1.91318 A7 2.06900 0.00030 0.00000 0.00118 0.00118 2.07018 A8 2.02035 0.00037 0.00000 0.00146 0.00146 2.02181 A9 2.17918 -0.00080 0.00000 -0.00322 -0.00322 2.17596 A10 2.08366 0.00043 0.00000 0.00176 0.00176 2.08542 A11 2.10205 0.00001 0.00000 0.00025 0.00025 2.10230 A12 2.06768 0.00059 0.00000 0.00358 0.00358 2.07126 A13 2.11345 -0.00060 0.00000 -0.00382 -0.00382 2.10962 A14 2.11858 -0.00069 0.00000 -0.00288 -0.00288 2.11570 A15 2.06825 0.00016 0.00000 0.00031 0.00031 2.06856 A16 2.09635 0.00053 0.00000 0.00257 0.00257 2.09892 A17 2.04450 0.00072 0.00000 0.00304 0.00304 2.04754 A18 2.16109 -0.00032 0.00000 -0.00135 -0.00135 2.15974 A19 2.07759 -0.00040 0.00000 -0.00169 -0.00169 2.07590 A20 2.13313 -0.00021 0.00000 -0.00094 -0.00094 2.13219 A21 2.07819 0.00027 0.00000 0.00147 0.00147 2.07966 A22 2.07186 -0.00005 0.00000 -0.00053 -0.00053 2.07133 A23 2.08445 -0.00026 0.00000 -0.00122 -0.00122 2.08322 A24 2.11504 0.00021 0.00000 0.00112 0.00112 2.11616 A25 2.08370 0.00005 0.00000 0.00010 0.00010 2.08381 A26 2.22423 -0.00084 0.00000 -0.00383 -0.00383 2.22040 A27 1.99026 0.00014 0.00000 0.00017 0.00017 1.99043 A28 2.06870 0.00070 0.00000 0.00366 0.00366 2.07236 A29 2.21071 -0.00134 0.00000 -0.00607 -0.00607 2.20465 A30 2.07570 0.00102 0.00000 0.00519 0.00519 2.08089 A31 1.99677 0.00032 0.00000 0.00088 0.00088 1.99765 A32 2.07085 -0.00057 0.00000 -0.00222 -0.00222 2.06863 A33 2.15927 -0.00042 0.00000 -0.00162 -0.00162 2.15766 A34 2.05306 0.00099 0.00000 0.00384 0.00384 2.05690 A35 2.12427 -0.00045 0.00000 -0.00207 -0.00207 2.12221 A36 2.07872 0.00045 0.00000 0.00241 0.00241 2.08113 A37 2.08019 0.00000 0.00000 -0.00035 -0.00035 2.07985 A38 2.07448 -0.00026 0.00000 -0.00091 -0.00091 2.07357 A39 2.12129 -0.00105 0.00000 -0.00691 -0.00691 2.11438 A40 2.08742 0.00131 0.00000 0.00783 0.00783 2.09524 A41 2.11567 0.00047 0.00000 0.00224 0.00224 2.11791 A42 2.08437 -0.00030 0.00000 -0.00137 -0.00137 2.08300 A43 2.08315 -0.00017 0.00000 -0.00087 -0.00087 2.08228 A44 2.08165 -0.00034 0.00000 -0.00125 -0.00125 2.08040 A45 2.08324 0.00137 0.00000 0.00807 0.00807 2.09131 A46 2.11830 -0.00102 0.00000 -0.00682 -0.00682 2.11148 A47 2.11724 -0.00041 0.00000 -0.00185 -0.00185 2.11539 A48 2.09740 0.00055 0.00000 0.00305 0.00305 2.10045 A49 2.06854 -0.00013 0.00000 -0.00120 -0.00120 2.06735 A50 2.05714 0.00300 0.00000 0.01198 0.01198 2.06912 A51 2.05617 0.00317 0.00000 0.01265 0.01265 2.06882 A52 2.16987 -0.00617 0.00000 -0.02463 -0.02463 2.14524 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06923 0.00011 0.00000 0.00105 0.00105 -1.06818 D3 1.06923 -0.00011 0.00000 -0.00105 -0.00105 1.06818 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 0.006170 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.030973 0.001800 NO RMS Displacement 0.006263 0.001200 NO Predicted change in Energy=-2.486507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005655 0.000000 -0.004697 2 8 0 0.003862 0.000000 1.422665 3 6 0 1.195438 0.000000 2.074622 4 6 0 1.125805 0.000000 3.476540 5 6 0 2.277900 0.000000 4.233225 6 6 0 3.550414 0.000000 3.626738 7 6 0 3.595211 0.000000 2.226586 8 6 0 2.442388 0.000000 1.449052 9 1 0 2.529142 0.000000 0.371928 10 1 0 4.558642 0.000000 1.728824 11 6 0 4.801721 0.000000 4.371870 12 6 0 4.953010 0.000000 5.710820 13 6 0 6.215895 0.000000 6.436142 14 6 0 6.182801 0.000000 7.843945 15 6 0 7.343001 0.000000 8.595663 16 6 0 8.568724 0.000000 7.936966 17 6 0 8.644008 0.000000 6.544110 18 6 0 7.477580 0.000000 5.806952 19 1 0 7.550058 0.000000 4.727621 20 1 0 9.608828 0.000000 6.058239 21 7 0 9.801038 0.000000 8.719009 22 8 0 9.718475 0.000000 9.946549 23 8 0 10.876695 0.000000 8.121159 24 1 0 7.309160 0.000000 9.675360 25 1 0 5.225305 0.000000 8.350775 26 1 0 4.071330 0.000000 6.343736 27 1 0 5.689400 0.000000 3.746055 28 1 0 2.187731 0.000000 5.312317 29 1 0 0.150908 0.000000 3.948473 30 1 0 -1.039355 0.000000 -0.304750 31 1 0 0.497055 0.893040 -0.398575 32 1 0 0.497055 -0.893040 -0.398575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427364 0.000000 3 C 2.395653 1.358272 0.000000 4 C 3.657014 2.340333 1.403647 0.000000 5 C 4.808647 3.615314 2.414807 1.378367 0.000000 6 C 5.074706 4.175640 2.820457 2.429257 1.409652 7 C 4.226528 3.680228 2.404580 2.767734 2.400398 8 C 2.837438 2.438669 1.395070 2.417457 2.789028 9 H 2.551438 2.735158 2.162852 3.407047 3.869462 10 H 4.871837 4.565058 3.380934 3.852127 3.387301 11 C 6.492811 5.631808 4.275818 3.783381 2.527626 12 C 7.559329 6.548460 5.228889 4.431647 3.056059 13 C 8.947150 7.982751 6.650402 5.887976 4.512277 14 C 9.987909 8.911348 7.626196 6.681873 5.318416 15 C 11.304992 10.262303 8.961948 8.053505 6.684767 16 C 11.678877 10.760714 9.419789 8.677121 7.300148 17 C 10.840112 10.043970 8.686629 8.119936 6.772556 18 C 9.465989 8.664782 7.307229 6.765786 5.432614 19 H 8.905777 8.238192 6.886189 6.544939 5.295289 20 H 11.356942 10.665080 9.308831 8.867178 7.554680 21 N 13.116882 12.215617 10.872177 10.136230 8.758988 22 O 13.905617 12.924020 11.602128 10.756160 9.381056 23 O 13.572364 12.770604 11.414348 10.800571 9.436912 24 H 12.126198 11.021540 9.754425 8.755526 7.411505 25 H 9.851836 8.675378 7.458547 6.368992 5.063735 26 H 7.538721 6.384452 5.147435 4.110587 2.769593 27 H 6.809780 6.141945 4.794724 4.571546 3.446109 28 H 5.747355 4.460793 3.386342 2.120793 1.082852 29 H 3.955838 2.530084 2.145312 1.083119 2.145968 30 H 1.087233 2.017986 3.264309 4.357301 5.621157 31 H 1.092764 2.087505 2.720655 4.026086 5.042074 32 H 1.092764 2.087505 2.720655 4.026086 5.042074 6 7 8 9 10 6 C 0.000000 7 C 1.400869 0.000000 8 C 2.443366 1.390525 0.000000 9 H 3.411273 2.139219 1.080612 0.000000 10 H 2.149093 1.084419 2.134667 2.441319 0.000000 11 C 1.456362 2.461282 3.756237 4.600451 2.654200 12 C 2.512105 3.739452 4.946300 5.863352 4.001477 13 C 3.872666 4.958664 6.253833 7.096960 4.990524 14 C 4.971347 6.184686 7.408464 8.317467 6.327132 15 C 6.250914 7.389931 8.665452 9.529063 7.409867 16 C 6.615247 7.572600 8.923285 9.680203 7.390655 17 C 5.869903 6.643144 8.026189 8.688349 6.314839 18 C 4.491767 5.281270 6.659164 7.350274 5.015110 19 H 4.148385 4.679315 6.069375 6.646929 4.235724 20 H 6.528137 7.130579 8.520708 9.080533 6.651933 21 N 8.062353 8.981306 10.344178 11.070422 8.737586 22 O 8.830911 9.853537 11.186997 11.973298 9.703344 23 O 8.595011 9.368351 10.754280 11.390005 8.987755 24 H 7.121376 8.323319 9.558117 10.459560 8.409089 25 H 5.012164 6.337421 7.441667 8.422071 6.655424 26 H 2.766483 4.144588 5.158622 6.167724 4.640569 27 H 2.142311 2.587356 3.977350 4.622982 2.312539 28 H 2.167506 3.391568 3.871649 4.952171 4.296817 29 H 3.414697 3.850730 3.390868 4.295075 4.935075 30 H 6.043391 5.280802 3.898507 3.632088 5.955921 31 H 5.130660 4.157832 2.827644 2.349591 4.671171 32 H 5.130660 4.157832 2.827644 2.349591 4.671171 11 12 13 14 15 11 C 0.000000 12 C 1.347470 0.000000 13 C 2.502221 1.456356 0.000000 14 C 3.736668 2.462237 1.408191 0.000000 15 C 4.929354 3.746249 2.435959 1.382441 0.000000 16 C 5.186542 4.246071 2.790748 2.387736 1.391503 17 C 4.413819 3.783892 2.430513 2.783364 2.429299 18 C 3.036394 2.526400 1.409869 2.413668 2.791956 19 H 2.771267 2.776930 2.167726 3.403067 3.873580 20 H 5.094323 4.668763 3.413914 3.863471 3.401838 21 N 6.625013 5.705487 4.250263 3.722550 2.461131 22 O 7.433136 6.375818 4.958933 4.113628 2.732722 23 O 7.138801 6.395294 4.956040 4.702073 3.565410 24 H 5.866366 4.611835 3.418736 2.150061 1.080226 25 H 4.001388 2.653961 2.155710 1.083362 2.131808 26 H 2.102790 1.085331 2.146555 2.590162 3.971777 27 H 1.086103 2.098230 2.741125 4.127486 5.123777 28 H 2.778018 2.793845 4.181996 4.729664 6.112051 29 H 4.670046 5.115276 6.555346 7.180420 8.562860 30 H 7.482576 8.490908 9.903448 10.888561 12.226252 31 H 6.487281 7.614313 8.956340 10.053078 11.338467 32 H 6.487281 7.614313 8.956340 10.053078 11.338467 16 17 18 19 20 16 C 0.000000 17 C 1.394889 0.000000 18 C 2.393230 1.379839 0.000000 19 H 3.367131 2.120462 1.081762 0.000000 20 H 2.147425 1.080254 2.146011 2.451342 0.000000 21 N 1.459517 2.463515 3.725390 4.582367 2.667704 22 O 2.315243 3.568063 4.707214 5.651481 3.889856 23 O 2.315309 2.733491 4.112120 4.752116 2.421389 24 H 2.146745 3.403901 3.872072 4.953599 4.286262 25 H 3.368930 3.866726 3.397613 4.304848 4.946817 26 H 4.771262 4.577067 3.448287 3.835802 5.544854 27 H 5.084706 4.069253 2.728532 2.103692 4.550617 28 H 6.899700 6.572734 5.312925 5.394110 7.458491 29 H 9.314918 8.880883 7.558709 7.440060 9.690375 30 H 12.658636 11.860624 10.482895 9.955038 12.404492 31 H 11.637466 10.741101 9.382635 8.764717 11.203231 32 H 11.637466 10.741101 9.382635 8.764717 11.203231 21 22 23 24 25 21 N 0.000000 22 O 1.230313 0.000000 23 O 1.230635 2.161834 0.000000 24 H 2.669094 2.424529 3.891381 0.000000 25 H 4.590526 4.768130 5.656052 2.469205 0.000000 26 H 6.202539 6.698545 7.033650 4.645779 2.315138 27 H 6.452584 7.394563 6.785983 6.146566 4.628048 28 H 8.340744 8.842410 9.131686 6.727940 4.296404 29 H 10.764898 11.292265 11.508858 9.167213 6.717870 30 H 14.104693 14.860015 14.594115 13.011544 10.684759 31 H 13.057258 13.887178 13.458095 12.193706 9.985239 32 H 13.057258 13.887178 13.458095 12.193706 9.985239 26 27 28 29 30 26 H 0.000000 27 H 3.060408 0.000000 28 H 2.147503 3.835995 0.000000 29 H 4.594234 5.542190 2.451269 0.000000 30 H 8.385789 7.853990 6.478080 4.416632 0.000000 31 H 7.683210 6.703427 6.022474 4.451311 1.779572 32 H 7.683210 6.703427 6.022474 4.451311 1.779572 31 32 31 H 0.000000 32 H 1.786080 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 6.633994 -3.009374 0.000000 2 8 0 6.136418 -1.671545 0.000000 3 6 0 4.792070 -1.477554 0.000000 4 6 0 4.366949 -0.139834 0.000000 5 6 0 3.022959 0.166081 0.000000 6 6 0 2.042958 -0.847191 0.000000 7 6 0 2.490729 -2.174569 0.000000 8 6 0 3.842695 -2.499761 0.000000 9 1 0 4.138171 -3.539191 0.000000 10 1 0 1.762259 -2.977873 0.000000 11 6 0 0.610064 -0.586801 0.000000 12 6 0 -0.000000 0.614655 0.000000 13 6 0 -1.436813 0.852436 0.000000 14 6 0 -1.898223 2.182889 0.000000 15 6 0 -3.248070 2.481315 0.000000 16 6 0 -4.165973 1.435498 0.000000 17 6 0 -3.749316 0.104291 0.000000 18 6 0 -2.398728 -0.178316 0.000000 19 1 0 -2.089105 -1.214821 0.000000 20 1 0 -4.483247 -0.688359 0.000000 21 7 0 -5.593986 1.737110 0.000000 22 8 0 -5.946000 2.915990 0.000000 23 8 0 -6.392584 0.800786 0.000000 24 1 0 -3.594017 3.504648 0.000000 25 1 0 -1.178486 2.992612 0.000000 26 1 0 0.604610 1.515982 0.000000 27 1 0 -0.002650 -1.483574 0.000000 28 1 0 2.729993 1.208549 0.000000 29 1 0 5.115196 0.643284 0.000000 30 1 0 7.717945 -2.924956 0.000000 31 1 0 6.311402 -3.550251 0.893040 32 1 0 6.311402 -3.550251 -0.893040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0898137 0.0989076 0.0944948 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 1219.6369058780 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.08D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.29D-07 NBFU= 417 169 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237239/Gau-2855676.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001949 Ang= -0.22 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') 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. 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= 20420643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2300 1326. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1915 559. Error on total polarization charges = 0.01939 SCF Done: E(RB3LYP) = -860.007152950 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0040 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 0.000283716 0.000000000 -0.002008041 2 8 0.000102595 0.000000000 0.001418694 3 6 -0.000465076 0.000000000 -0.000260639 4 6 -0.000179873 0.000000000 -0.000333907 5 6 0.000072370 -0.000000000 0.000094687 6 6 0.000112093 -0.000000000 0.000312667 7 6 -0.000049089 -0.000000000 -0.000213473 8 6 0.000281936 0.000000000 0.000069939 9 1 -0.000036212 0.000000000 0.000067921 10 1 -0.000009358 0.000000000 0.000085356 11 6 0.000089501 0.000000000 -0.000916904 12 6 -0.000055396 0.000000000 0.001014167 13 6 -0.000656183 -0.000000000 -0.000742435 14 6 0.000267683 -0.000000000 0.000524556 15 6 -0.000153093 0.000000000 0.000025606 16 6 0.003303526 0.000000000 0.002067903 17 6 -0.000038078 0.000000000 -0.000042275 18 6 0.000449547 0.000000000 -0.000020860 19 1 0.000000740 0.000000000 0.000136446 20 1 -0.000071475 0.000000000 -0.000068222 21 7 -0.003691416 -0.000000000 -0.002555011 22 8 -0.001486150 -0.000000000 0.003193395 23 8 0.002047631 -0.000000000 -0.002605122 24 1 -0.000085321 -0.000000000 -0.000033354 25 1 0.000038534 -0.000000000 -0.000107769 26 1 0.000125619 0.000000000 -0.000168354 27 1 -0.000161918 -0.000000000 0.000147467 28 1 -0.000025119 0.000000000 -0.000126014 29 1 0.000061396 -0.000000000 0.000060032 30 1 0.000025301 -0.000000000 0.000398591 31 1 -0.000049215 -0.000044406 0.000292478 32 1 -0.000049215 0.000044406 0.000292478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691416 RMS 0.000850908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695273 RMS 0.000528287 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-04 DEPred=-2.49D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 5.0454D-01 1.2559D-01 Trust test= 1.01D+00 RLast= 4.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00835 0.00835 0.01323 0.01338 0.01397 Eigenvalues --- 0.01763 0.01821 0.01830 0.02043 0.02051 Eigenvalues --- 0.02096 0.02102 0.02125 0.02136 0.02151 Eigenvalues --- 0.02157 0.02166 0.02183 0.02192 0.02208 Eigenvalues --- 0.02226 0.02232 0.02241 0.02266 0.02271 Eigenvalues --- 0.02277 0.02807 0.10089 0.10658 0.15042 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 0.16191 0.21573 0.22000 0.22000 Eigenvalues --- 0.22003 0.22939 0.22974 0.23938 0.24014 Eigenvalues --- 0.24870 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26827 0.34240 0.34377 0.35098 Eigenvalues --- 0.35251 0.35334 0.35448 0.35536 0.35628 Eigenvalues --- 0.35659 0.35755 0.35906 0.35909 0.35934 Eigenvalues --- 0.36580 0.37369 0.37953 0.41515 0.41594 Eigenvalues --- 0.42094 0.42381 0.42478 0.45509 0.45661 Eigenvalues --- 0.45785 0.46677 0.47055 0.47662 0.48822 Eigenvalues --- 0.48846 0.53360 0.55664 0.86830 0.91940 RFO step: Lambda=-9.76798416D-05 EMin= 8.35442717D-03 Quartic linear search produced a step of 0.02084. Iteration 1 RMS(Cart)= 0.00211090 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 4.02D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69733 0.00101 0.00020 0.00415 0.00435 2.70167 R2 2.05457 -0.00013 -0.00001 -0.00048 -0.00050 2.05408 R3 2.06503 -0.00017 -0.00004 -0.00084 -0.00088 2.06414 R4 2.06503 -0.00017 -0.00004 -0.00084 -0.00088 2.06414 R5 2.56676 -0.00046 -0.00001 -0.00095 -0.00096 2.56580 R6 2.65251 -0.00021 0.00007 0.00012 0.00019 2.65269 R7 2.63630 0.00016 0.00004 0.00068 0.00073 2.63703 R8 2.60474 0.00010 0.00003 0.00043 0.00045 2.60519 R9 2.04680 -0.00003 0.00001 0.00002 0.00003 2.04683 R10 2.66386 -0.00001 0.00004 0.00037 0.00041 2.66427 R11 2.04629 -0.00012 0.00000 -0.00033 -0.00032 2.04597 R12 2.64726 0.00004 0.00007 0.00070 0.00077 2.64803 R13 2.75212 -0.00014 -0.00002 -0.00050 -0.00052 2.75161 R14 2.62771 -0.00008 0.00000 -0.00013 -0.00013 2.62758 R15 2.04926 -0.00005 -0.00001 -0.00019 -0.00019 2.04906 R16 2.04206 -0.00007 -0.00000 -0.00024 -0.00024 2.04182 R17 2.54635 0.00059 0.00007 0.00167 0.00174 2.54809 R18 2.05244 -0.00022 -0.00001 -0.00068 -0.00069 2.05175 R19 2.75211 -0.00017 -0.00006 -0.00099 -0.00105 2.75106 R20 2.05098 -0.00020 -0.00001 -0.00066 -0.00066 2.05031 R21 2.66110 0.00037 0.00007 0.00147 0.00154 2.66263 R22 2.66427 0.00030 0.00008 0.00135 0.00143 2.66569 R23 2.61244 -0.00011 -0.00006 -0.00069 -0.00075 2.61169 R24 2.04726 -0.00009 -0.00001 -0.00037 -0.00038 2.04688 R25 2.62956 0.00013 0.00010 0.00113 0.00123 2.63079 R26 2.04133 -0.00003 -0.00001 -0.00018 -0.00019 2.04115 R27 2.63596 0.00012 0.00009 0.00103 0.00113 2.63709 R28 2.75809 -0.00370 -0.00021 -0.01211 -0.01231 2.74578 R29 2.60752 -0.00005 -0.00005 -0.00050 -0.00054 2.60697 R30 2.04138 -0.00003 -0.00001 -0.00019 -0.00020 2.04118 R31 2.04423 -0.00013 -0.00001 -0.00046 -0.00047 2.04376 R32 2.32496 0.00328 0.00010 0.00452 0.00462 2.32958 R33 2.32556 0.00306 0.00009 0.00420 0.00430 2.32986 A1 1.84915 -0.00048 0.00005 -0.00279 -0.00274 1.84641 A2 1.94014 -0.00022 -0.00003 -0.00158 -0.00161 1.93853 A3 1.94014 -0.00022 -0.00003 -0.00158 -0.00161 1.93853 A4 1.91001 0.00030 0.00001 0.00184 0.00184 1.91185 A5 1.91001 0.00030 0.00001 0.00184 0.00184 1.91185 A6 1.91318 0.00031 0.00000 0.00223 0.00223 1.91540 A7 2.07018 -0.00022 0.00002 -0.00069 -0.00067 2.06951 A8 2.02181 -0.00013 0.00003 -0.00028 -0.00024 2.02157 A9 2.17596 0.00019 -0.00007 0.00024 0.00017 2.17613 A10 2.08542 -0.00006 0.00004 0.00003 0.00007 2.08549 A11 2.10230 0.00002 0.00001 0.00013 0.00013 2.10244 A12 2.07126 0.00007 0.00007 0.00113 0.00121 2.07247 A13 2.10962 -0.00010 -0.00008 -0.00126 -0.00134 2.10828 A14 2.11570 0.00005 -0.00006 -0.00029 -0.00035 2.11535 A15 2.06856 -0.00006 0.00001 -0.00028 -0.00027 2.06829 A16 2.09892 0.00001 0.00005 0.00058 0.00063 2.09955 A17 2.04754 -0.00007 0.00006 0.00025 0.00032 2.04785 A18 2.15974 0.00015 -0.00003 0.00037 0.00035 2.16009 A19 2.07590 -0.00008 -0.00004 -0.00063 -0.00066 2.07524 A20 2.13219 0.00000 -0.00002 -0.00016 -0.00018 2.13201 A21 2.07966 -0.00007 0.00003 -0.00021 -0.00018 2.07949 A22 2.07133 0.00007 -0.00001 0.00036 0.00035 2.07168 A23 2.08322 0.00006 -0.00003 0.00004 0.00001 2.08323 A24 2.11616 -0.00006 0.00002 -0.00014 -0.00012 2.11604 A25 2.08381 0.00000 0.00000 0.00011 0.00011 2.08392 A26 2.22040 -0.00006 -0.00008 -0.00096 -0.00104 2.21936 A27 1.99043 0.00006 0.00000 0.00034 0.00035 1.99077 A28 2.07236 0.00000 0.00008 0.00062 0.00069 2.07305 A29 2.20465 -0.00008 -0.00013 -0.00143 -0.00155 2.20309 A30 2.08089 -0.00003 0.00011 0.00069 0.00079 2.08168 A31 1.99765 0.00010 0.00002 0.00074 0.00076 1.99841 A32 2.06863 -0.00004 -0.00005 -0.00055 -0.00060 2.06803 A33 2.15766 0.00032 -0.00003 0.00102 0.00099 2.15865 A34 2.05690 -0.00029 0.00008 -0.00048 -0.00040 2.05650 A35 2.12221 0.00017 -0.00004 0.00040 0.00036 2.12257 A36 2.08113 -0.00016 0.00005 -0.00046 -0.00041 2.08073 A37 2.07985 -0.00001 -0.00001 0.00005 0.00005 2.07989 A38 2.07357 0.00002 -0.00002 -0.00012 -0.00014 2.07342 A39 2.11438 -0.00010 -0.00014 -0.00178 -0.00193 2.11245 A40 2.09524 0.00007 0.00016 0.00191 0.00207 2.09732 A41 2.11791 -0.00009 0.00005 -0.00004 0.00001 2.11791 A42 2.08300 0.00006 -0.00003 0.00005 0.00002 2.08302 A43 2.08228 0.00003 -0.00002 -0.00001 -0.00002 2.08226 A44 2.08040 0.00009 -0.00003 0.00014 0.00011 2.08051 A45 2.09131 0.00005 0.00017 0.00187 0.00204 2.09335 A46 2.11148 -0.00014 -0.00014 -0.00201 -0.00215 2.10933 A47 2.11539 0.00009 -0.00004 0.00010 0.00006 2.11545 A48 2.10045 -0.00004 0.00006 0.00039 0.00045 2.10090 A49 2.06735 -0.00006 -0.00002 -0.00049 -0.00052 2.06683 A50 2.06912 -0.00097 0.00025 -0.00183 -0.00158 2.06754 A51 2.06882 -0.00101 0.00026 -0.00189 -0.00163 2.06720 A52 2.14524 0.00198 -0.00051 0.00372 0.00320 2.14844 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06818 -0.00005 0.00002 -0.00032 -0.00029 -1.06848 D3 1.06818 0.00005 -0.00002 0.00032 0.00029 1.06848 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 0.003695 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.012760 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-4.891606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007309 0.000000 -0.005986 2 8 0 0.004720 -0.000000 1.423676 3 6 0 1.195927 -0.000000 2.075253 4 6 0 1.126106 -0.000000 3.477261 5 6 0 2.278201 -0.000000 4.234382 6 6 0 3.550858 -0.000000 3.627686 7 6 0 3.595984 0.000000 2.227135 8 6 0 2.443256 0.000000 1.449585 9 1 0 2.529934 0.000000 0.372583 10 1 0 4.559524 0.000000 1.729807 11 6 0 4.802253 0.000000 4.372133 12 6 0 4.952834 -0.000000 5.712088 13 6 0 6.215921 -0.000000 6.435939 14 6 0 6.183301 -0.000000 7.844567 15 6 0 7.343162 -0.000000 8.596082 16 6 0 8.569371 0.000000 7.936913 17 6 0 8.644509 0.000000 6.543451 18 6 0 7.478311 0.000000 5.806469 19 1 0 7.551309 0.000000 4.727422 20 1 0 9.608179 0.000000 6.055538 21 7 0 9.796303 0.000000 8.715278 22 8 0 9.711824 -0.000000 9.945141 23 8 0 10.872880 0.000000 8.114406 24 1 0 7.307231 -0.000000 9.675612 25 1 0 5.225954 -0.000000 8.351249 26 1 0 4.071558 -0.000000 6.344964 27 1 0 5.689582 0.000000 3.746449 28 1 0 2.187465 -0.000000 5.313254 29 1 0 0.151701 -0.000000 3.950251 30 1 0 -1.038101 -0.000000 -0.303683 31 1 0 0.498758 0.893359 -0.397780 32 1 0 0.498758 -0.893359 -0.397780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429665 0.000000 3 C 2.396741 1.357765 0.000000 4 C 3.658513 2.339811 1.403745 0.000000 5 C 4.810164 3.615077 2.415193 1.378606 0.000000 6 C 5.075462 4.175255 2.820594 2.429413 1.409872 7 C 4.226751 3.680044 2.404859 2.768233 2.401165 8 C 2.837697 2.438674 1.395454 2.417924 2.789685 9 H 2.550872 2.735233 2.163021 3.407309 3.869995 10 H 4.871924 4.565080 3.381290 3.852525 3.387821 11 C 6.493028 5.631139 4.275658 3.783498 2.527809 12 C 7.560065 6.547847 5.228854 4.431511 3.055695 13 C 8.946802 7.981340 6.649506 5.887274 4.511374 14 C 9.988697 8.910819 7.626197 6.681959 5.318199 15 C 11.305323 10.261391 8.961569 8.053205 6.684180 16 C 11.678979 10.759903 9.419487 8.677021 7.299833 17 C 10.839574 10.042811 8.685976 8.119600 6.772125 18 C 9.465754 8.663916 7.306868 6.765775 5.432551 19 H 8.906015 8.238067 6.886573 6.545696 5.296108 20 H 11.354241 10.662109 9.306378 8.865274 7.552827 21 N 13.110487 12.208299 10.865377 10.129617 8.752159 22 O 13.899732 12.916781 11.595501 10.749327 9.373981 23 O 13.564712 12.762554 11.406788 10.793643 9.429905 24 H 12.125272 11.019125 9.752615 8.753620 7.409327 25 H 9.852799 8.674823 7.458502 6.369028 5.063383 26 H 7.540072 6.384218 5.147784 4.110888 2.769600 27 H 6.809478 6.141085 4.794354 4.571408 3.446099 28 H 5.748687 4.460178 3.386414 2.120696 1.082681 29 H 3.958871 2.530846 2.146165 1.083137 2.145398 30 H 1.086971 2.017733 3.263467 4.356527 5.620667 31 H 1.092298 2.088029 2.720299 4.025866 5.041967 32 H 1.092298 2.088029 2.720299 4.025866 5.041967 6 7 8 9 10 6 C 0.000000 7 C 1.401277 0.000000 8 C 2.443544 1.390456 0.000000 9 H 3.411449 2.139119 1.080484 0.000000 10 H 2.149267 1.084317 2.134740 2.441577 0.000000 11 C 1.456088 2.460914 3.755816 4.599982 2.653451 12 C 2.512024 3.739777 4.946404 5.863511 4.001656 13 C 3.871543 4.957630 6.252738 7.095829 4.989121 14 C 4.971101 6.184638 7.408356 8.317309 6.326684 15 C 6.250323 7.389508 8.664959 9.528542 7.409074 16 C 6.614750 7.572063 8.922708 9.679561 7.389657 17 C 5.869154 6.642152 8.025149 8.687212 6.313340 18 C 4.491323 5.280539 6.658395 7.349391 5.013829 19 H 4.148859 4.679319 6.069302 6.646716 4.235147 20 H 6.525765 7.127633 8.517683 9.077309 6.648373 21 N 8.055382 8.974405 10.337195 11.063485 8.730444 22 O 8.824270 9.847391 11.180633 11.967181 9.697314 23 O 8.587355 9.360191 10.746088 11.381590 8.978952 24 H 7.119533 8.321849 9.556453 10.457960 8.407479 25 H 5.011786 6.337316 7.441531 8.421855 6.654895 26 H 2.766718 4.145200 5.159080 6.168139 4.640881 27 H 2.142018 2.586786 3.976709 4.622375 2.311682 28 H 2.167944 3.392353 3.872127 4.952526 4.297412 29 H 3.414428 3.851262 3.391837 4.296010 4.935512 30 H 6.042699 5.280132 3.897922 3.631557 5.955543 31 H 5.130085 4.157052 2.826998 2.348877 4.670603 32 H 5.130085 4.157052 2.826998 2.348877 4.670603 11 12 13 14 15 11 C 0.000000 12 C 1.348389 0.000000 13 C 2.501550 1.455799 0.000000 14 C 3.736990 2.462015 1.409006 0.000000 15 C 4.929297 3.745810 2.436574 1.382047 0.000000 16 C 5.186409 4.246080 2.791353 2.387857 1.392154 17 C 4.413338 3.784129 2.430967 2.783963 2.430391 18 C 3.036216 2.527241 1.410625 2.414725 2.792886 19 H 2.771920 2.778785 2.168477 3.404121 3.874256 20 H 5.092227 4.667998 3.413520 3.863990 3.403626 21 N 6.618417 5.698978 4.244352 3.716440 2.456035 22 O 7.427133 6.369202 4.953366 4.106445 2.725898 23 O 7.131418 6.388903 4.950204 4.697336 3.562432 24 H 5.865306 4.610067 3.418544 2.148476 1.080128 25 H 4.001611 2.653256 2.156026 1.083162 2.131317 26 H 2.103801 1.084979 2.146292 2.590033 3.971263 27 H 1.085740 2.099174 2.740509 4.127751 5.123795 28 H 2.778998 2.793981 4.181971 4.730143 6.112133 29 H 4.669649 5.114190 6.553885 7.179547 8.561592 30 H 7.481510 8.490041 9.901684 10.887728 12.225032 31 H 6.486157 7.613630 8.954538 10.052283 11.337262 32 H 6.486157 7.613630 8.954538 10.052283 11.337262 16 17 18 19 20 16 C 0.000000 17 C 1.395486 0.000000 18 C 2.393576 1.379551 0.000000 19 H 3.367088 2.119681 1.081513 0.000000 20 H 2.149115 1.080148 2.144382 2.448388 0.000000 21 N 1.453002 2.458346 3.719444 4.576352 2.666385 22 O 2.310450 3.565200 4.702892 5.647337 3.890984 23 O 2.310337 2.726452 4.104836 4.743891 2.416280 24 H 2.148505 3.405693 3.872924 4.954207 4.289441 25 H 3.368992 3.867124 3.398385 4.305741 4.947139 26 H 4.771229 4.577257 3.449050 3.837332 5.544181 27 H 5.084602 4.068761 2.728229 2.104362 4.548329 28 H 6.900168 6.573188 5.313785 5.395742 7.457747 29 H 9.314003 8.879892 7.558093 7.440309 9.687993 30 H 12.657446 11.859013 10.481566 9.954396 12.400926 31 H 11.636150 10.739275 9.381095 8.763804 11.199328 32 H 11.636150 10.739275 9.381095 8.763804 11.199328 21 22 23 24 25 21 N 0.000000 22 O 1.232760 0.000000 23 O 1.232909 2.167865 0.000000 24 H 2.667906 2.419652 3.892456 0.000000 25 H 4.584823 4.760622 5.651891 2.466911 0.000000 26 H 6.196055 6.691329 7.027725 4.643577 2.314695 27 H 6.446272 7.389331 6.778321 6.145874 4.628081 28 H 8.334758 8.835743 9.125946 6.726230 4.296724 29 H 10.757501 11.284266 11.501473 9.164135 6.716907 30 H 14.097020 14.852585 14.585462 13.008878 10.683925 31 H 13.049531 13.880010 13.449082 12.191252 9.984487 32 H 13.049531 13.880010 13.449082 12.191252 9.984487 26 27 28 29 30 26 H 0.000000 27 H 3.061091 0.000000 28 H 2.148076 3.836626 0.000000 29 H 4.593466 5.541630 2.449921 0.000000 30 H 8.385292 7.852725 6.477211 4.417192 0.000000 31 H 7.682941 6.702042 6.022104 4.452405 1.780135 32 H 7.682941 6.702042 6.022104 4.452405 1.780135 31 32 31 H 0.000000 32 H 1.786718 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 6.628413 -3.019648 0.000000 2 8 0 6.132536 -1.678735 0.000000 3 6 0 4.788923 -1.483209 0.000000 4 6 0 4.365700 -0.144783 0.000000 5 6 0 3.021960 0.163302 0.000000 6 6 0 2.040571 -0.848930 0.000000 7 6 0 2.486431 -2.177383 0.000000 8 6 0 3.837886 -2.504395 0.000000 9 1 0 4.132030 -3.544071 0.000000 10 1 0 1.756656 -2.979362 0.000000 11 6 0 0.608174 -0.587336 0.000000 12 6 0 -0.000000 0.616108 0.000000 13 6 0 -1.436177 0.854323 0.000000 14 6 0 -1.896575 2.185988 0.000000 15 6 0 -3.245641 2.486111 0.000000 16 6 0 -4.165205 1.440887 0.000000 17 6 0 -3.749945 0.108617 0.000000 18 6 0 -2.400005 -0.175676 0.000000 19 1 0 -2.092327 -1.212500 0.000000 20 1 0 -4.483124 -0.684583 0.000000 21 7 0 -5.586494 1.742799 0.000000 22 8 0 -5.935978 2.924983 0.000000 23 8 0 -6.386129 0.804369 0.000000 24 1 0 -3.588230 3.510469 0.000000 25 1 0 -1.175864 2.994577 0.000000 26 1 0 0.605426 1.516463 0.000000 27 1 0 -0.005431 -1.483059 0.000000 28 1 0 2.730969 1.206145 0.000000 29 1 0 5.114143 0.638172 0.000000 30 1 0 7.712028 -2.934302 0.000000 31 1 0 6.304340 -3.558166 0.893359 32 1 0 6.304340 -3.558166 -0.893359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0866312 0.0989946 0.0945677 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 1219.8007587928 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.09D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.30D-07 NBFU= 417 169 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237239/Gau-2855676.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000654 Ang= 0.07 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= 20420643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1162 928. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 299. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1915 559. Error on total polarization charges = 0.01939 SCF Done: E(RB3LYP) = -860.007209166 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0040 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 0.000053252 0.000000000 -0.000425718 2 8 0.000076419 0.000000000 0.000296222 3 6 -0.000254262 0.000000000 -0.000150792 4 6 0.000118838 0.000000000 -0.000078012 5 6 0.000046514 0.000000000 -0.000335057 6 6 0.000134803 0.000000000 0.000119246 7 6 -0.000264559 0.000000000 0.000044193 8 6 0.000158142 -0.000000000 0.000289900 9 1 -0.000023863 -0.000000000 -0.000010474 10 1 0.000032445 -0.000000000 0.000044854 11 6 -0.000350311 0.000000000 -0.000026256 12 6 0.000355428 0.000000000 0.000018810 13 6 -0.000324541 0.000000000 -0.000286071 14 6 0.000315940 0.000000000 -0.000081657 15 6 -0.000481118 0.000000000 -0.000450730 16 6 0.001573352 -0.000000000 0.001002810 17 6 -0.000637900 0.000000000 -0.000175488 18 6 -0.000042979 -0.000000000 0.000302519 19 1 -0.000073832 0.000000000 -0.000035681 20 1 0.000032246 0.000000000 0.000166922 21 7 -0.001251072 0.000000000 -0.000854343 22 8 0.000087085 0.000000000 0.000687747 23 8 0.000605383 0.000000000 -0.000182488 24 1 0.000166901 0.000000000 -0.000042026 25 1 -0.000086604 0.000000000 -0.000058051 26 1 -0.000039414 -0.000000000 -0.000096069 27 1 0.000028962 -0.000000000 0.000090103 28 1 0.000018007 0.000000000 -0.000023206 29 1 0.000015805 0.000000000 -0.000083585 30 1 -0.000020770 0.000000000 0.000133342 31 1 0.000015853 0.000058113 0.000099518 32 1 0.000015853 -0.000058113 0.000099518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573352 RMS 0.000306730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678868 RMS 0.000150506 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.62D-05 DEPred=-4.89D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0454D-01 5.1814D-02 Trust test= 1.15D+00 RLast= 1.73D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00835 0.00835 0.01323 0.01338 0.01397 Eigenvalues --- 0.01763 0.01821 0.01830 0.02043 0.02051 Eigenvalues --- 0.02096 0.02103 0.02125 0.02136 0.02151 Eigenvalues --- 0.02157 0.02166 0.02183 0.02192 0.02208 Eigenvalues --- 0.02226 0.02232 0.02241 0.02266 0.02271 Eigenvalues --- 0.02277 0.02807 0.10102 0.10680 0.14078 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16562 0.20208 0.22000 0.22001 Eigenvalues --- 0.22012 0.22572 0.23000 0.23080 0.24049 Eigenvalues --- 0.24949 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25082 0.27925 0.34377 0.34377 0.35101 Eigenvalues --- 0.35249 0.35333 0.35450 0.35552 0.35650 Eigenvalues --- 0.35663 0.35738 0.35853 0.35910 0.35932 Eigenvalues --- 0.36589 0.37359 0.38386 0.41592 0.41940 Eigenvalues --- 0.42321 0.42438 0.42768 0.45544 0.45680 Eigenvalues --- 0.45812 0.46684 0.47000 0.47663 0.48819 Eigenvalues --- 0.49027 0.53233 0.55949 0.82424 0.91940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.44424253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25222 -0.25222 Iteration 1 RMS(Cart)= 0.00082414 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70167 0.00008 0.00110 0.00014 0.00124 2.70291 R2 2.05408 -0.00001 -0.00013 -0.00001 -0.00014 2.05394 R3 2.06414 0.00002 -0.00022 0.00007 -0.00015 2.06399 R4 2.06414 0.00002 -0.00022 0.00007 -0.00015 2.06399 R5 2.56580 -0.00022 -0.00024 -0.00036 -0.00060 2.56520 R6 2.65269 -0.00027 0.00005 -0.00054 -0.00049 2.65220 R7 2.63703 -0.00006 0.00018 -0.00013 0.00005 2.63708 R8 2.60519 -0.00009 0.00011 -0.00021 -0.00010 2.60509 R9 2.04683 -0.00005 0.00001 -0.00013 -0.00013 2.04671 R10 2.66427 -0.00020 0.00010 -0.00047 -0.00037 2.66390 R11 2.04597 -0.00002 -0.00008 -0.00003 -0.00011 2.04586 R12 2.64803 -0.00018 0.00019 -0.00039 -0.00020 2.64783 R13 2.75161 -0.00011 -0.00013 -0.00030 -0.00043 2.75117 R14 2.62758 -0.00013 -0.00003 -0.00028 -0.00032 2.62727 R15 2.04906 0.00001 -0.00005 0.00003 -0.00002 2.04905 R16 2.04182 0.00001 -0.00006 0.00004 -0.00002 2.04180 R17 2.54809 -0.00009 0.00044 -0.00023 0.00021 2.54829 R18 2.05175 -0.00003 -0.00017 -0.00002 -0.00019 2.05156 R19 2.75106 -0.00010 -0.00027 -0.00031 -0.00058 2.75048 R20 2.05031 -0.00002 -0.00017 -0.00002 -0.00019 2.05013 R21 2.66263 -0.00014 0.00039 -0.00040 -0.00001 2.66262 R22 2.66569 -0.00024 0.00036 -0.00066 -0.00030 2.66539 R23 2.61169 0.00007 -0.00019 0.00014 -0.00005 2.61164 R24 2.04688 0.00005 -0.00010 0.00017 0.00007 2.04695 R25 2.63079 0.00010 0.00031 0.00034 0.00066 2.63145 R26 2.04115 -0.00005 -0.00005 -0.00016 -0.00020 2.04094 R27 2.63709 0.00010 0.00028 0.00034 0.00062 2.63771 R28 2.74578 -0.00066 -0.00311 -0.00101 -0.00412 2.74166 R29 2.60697 0.00009 -0.00014 0.00017 0.00004 2.60701 R30 2.04118 -0.00004 -0.00005 -0.00014 -0.00019 2.04099 R31 2.04376 0.00003 -0.00012 0.00014 0.00002 2.04379 R32 2.32958 0.00068 0.00117 0.00051 0.00167 2.33125 R33 2.32986 0.00062 0.00108 0.00046 0.00154 2.33140 A1 1.84641 -0.00017 -0.00069 -0.00079 -0.00148 1.84492 A2 1.93853 -0.00011 -0.00041 -0.00062 -0.00103 1.93750 A3 1.93853 -0.00011 -0.00041 -0.00062 -0.00103 1.93750 A4 1.91185 0.00012 0.00046 0.00058 0.00104 1.91290 A5 1.91185 0.00012 0.00046 0.00058 0.00104 1.91290 A6 1.91540 0.00014 0.00056 0.00084 0.00140 1.91681 A7 2.06951 -0.00007 -0.00017 -0.00016 -0.00033 2.06918 A8 2.02157 -0.00006 -0.00006 -0.00017 -0.00023 2.02134 A9 2.17613 0.00021 0.00004 0.00078 0.00083 2.17696 A10 2.08549 -0.00015 0.00002 -0.00061 -0.00060 2.08489 A11 2.10244 0.00004 0.00003 0.00018 0.00021 2.10265 A12 2.07247 -0.00009 0.00030 -0.00055 -0.00025 2.07222 A13 2.10828 0.00005 -0.00034 0.00038 0.00004 2.10832 A14 2.11535 0.00013 -0.00009 0.00051 0.00042 2.11576 A15 2.06829 -0.00005 -0.00007 -0.00013 -0.00020 2.06809 A16 2.09955 -0.00008 0.00016 -0.00038 -0.00022 2.09933 A17 2.04785 -0.00016 0.00008 -0.00067 -0.00059 2.04726 A18 2.16009 0.00012 0.00009 0.00045 0.00053 2.16062 A19 2.07524 0.00004 -0.00017 0.00023 0.00006 2.07530 A20 2.13201 0.00006 -0.00004 0.00027 0.00023 2.13224 A21 2.07949 -0.00009 -0.00004 -0.00045 -0.00050 2.07899 A22 2.07168 0.00002 0.00009 0.00018 0.00027 2.07195 A23 2.08323 0.00008 0.00000 0.00033 0.00033 2.08357 A24 2.11604 -0.00007 -0.00003 -0.00033 -0.00036 2.11568 A25 2.08392 -0.00001 0.00003 -0.00001 0.00002 2.08394 A26 2.21936 0.00012 -0.00026 0.00060 0.00034 2.21970 A27 1.99077 0.00003 0.00009 0.00030 0.00038 1.99116 A28 2.07305 -0.00015 0.00017 -0.00089 -0.00072 2.07233 A29 2.20309 0.00015 -0.00039 0.00066 0.00027 2.20336 A30 2.08168 -0.00018 0.00020 -0.00096 -0.00076 2.08092 A31 1.99841 0.00003 0.00019 0.00030 0.00050 1.99890 A32 2.06803 0.00013 -0.00015 0.00063 0.00048 2.06852 A33 2.15865 0.00019 0.00025 0.00077 0.00103 2.15967 A34 2.05650 -0.00032 -0.00010 -0.00141 -0.00151 2.05500 A35 2.12257 0.00019 0.00009 0.00070 0.00079 2.12336 A36 2.08073 -0.00019 -0.00010 -0.00092 -0.00103 2.07970 A37 2.07989 -0.00000 0.00001 0.00022 0.00023 2.08013 A38 2.07342 0.00030 -0.00004 0.00149 0.00145 2.07487 A39 2.11245 0.00002 -0.00049 0.00038 -0.00010 2.11235 A40 2.09732 -0.00032 0.00052 -0.00187 -0.00135 2.09597 A41 2.11791 -0.00068 0.00000 -0.00301 -0.00301 2.11490 A42 2.08302 0.00036 0.00000 0.00156 0.00157 2.08458 A43 2.08226 0.00032 -0.00001 0.00145 0.00144 2.08370 A44 2.08051 0.00035 0.00003 0.00170 0.00173 2.08224 A45 2.09335 -0.00034 0.00051 -0.00193 -0.00142 2.09193 A46 2.10933 -0.00001 -0.00054 0.00023 -0.00031 2.10902 A47 2.11545 0.00015 0.00002 0.00053 0.00055 2.11600 A48 2.10090 -0.00015 0.00011 -0.00078 -0.00067 2.10023 A49 2.06683 0.00000 -0.00013 0.00025 0.00012 2.06695 A50 2.06754 0.00011 -0.00040 0.00126 0.00086 2.06841 A51 2.06720 0.00010 -0.00041 0.00126 0.00085 2.06805 A52 2.14844 -0.00021 0.00081 -0.00252 -0.00171 2.14673 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06848 -0.00002 -0.00007 -0.00011 -0.00018 -1.06866 D3 1.06848 0.00002 0.00007 0.00011 0.00018 1.06866 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 0.000679 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.003691 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-7.221570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006788 0.000000 -0.006716 2 8 0 0.004252 -0.000000 1.423600 3 6 0 1.195417 -0.000000 2.074585 4 6 0 1.125803 -0.000000 3.476343 5 6 0 2.277801 -0.000000 4.233518 6 6 0 3.550578 -0.000000 3.627527 7 6 0 3.595552 0.000000 2.227075 8 6 0 2.443058 0.000000 1.449476 9 1 0 2.529844 0.000000 0.372492 10 1 0 4.559278 0.000000 1.730128 11 6 0 4.801809 0.000000 4.371799 12 6 0 4.952912 -0.000000 5.711806 13 6 0 6.215816 -0.000000 6.435364 14 6 0 6.184032 -0.000000 7.844004 15 6 0 7.343722 -0.000000 8.595736 16 6 0 8.571324 0.000000 7.938429 17 6 0 8.644582 0.000000 6.544537 18 6 0 7.478638 0.000000 5.807117 19 1 0 7.551902 0.000000 4.728076 20 1 0 9.608189 0.000000 6.056726 21 7 0 9.796352 0.000000 8.715728 22 8 0 9.712775 -0.000000 9.946539 23 8 0 10.874202 0.000000 8.115463 24 1 0 7.307469 -0.000000 9.675148 25 1 0 5.226433 -0.000000 8.350289 26 1 0 4.071473 -0.000000 6.344287 27 1 0 5.689266 0.000000 3.746475 28 1 0 2.186779 -0.000000 5.312307 29 1 0 0.151405 -0.000000 3.949196 30 1 0 -1.039004 -0.000000 -0.302803 31 1 0 0.498218 0.893735 -0.397454 32 1 0 0.498218 -0.893735 -0.397454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430319 0.000000 3 C 2.396801 1.357445 0.000000 4 C 3.658401 2.339152 1.403485 0.000000 5 C 4.810103 3.614508 2.415066 1.378555 0.000000 6 C 5.076039 4.175371 2.821065 2.429483 1.409676 7 C 4.227180 3.680083 2.404974 2.767730 2.400475 8 C 2.838293 2.438943 1.395482 2.417302 2.788942 9 H 2.551394 2.735588 2.162826 3.406643 3.869244 10 H 4.872555 4.565328 3.381451 3.852015 3.387049 11 C 6.493353 5.631025 4.275893 3.783499 2.527794 12 C 7.560796 6.548126 5.229545 4.432162 3.056396 13 C 8.947202 7.981310 6.649872 5.887617 4.511772 14 C 9.989602 8.911300 7.627088 6.682975 5.319234 15 C 11.306317 10.261938 8.962537 8.054236 6.685246 16 C 11.682321 10.762794 9.422774 8.680208 7.303068 17 C 10.841145 10.043870 8.687378 8.120706 6.773235 18 C 9.467270 8.664968 7.308260 6.766907 5.433684 19 H 8.907694 8.239332 6.888100 6.546877 5.297239 20 H 11.355714 10.663089 9.307641 8.866186 7.553720 21 N 13.111698 12.209028 10.866502 10.130626 8.753218 22 O 13.902283 12.918820 11.597976 10.751722 9.376430 23 O 13.567258 12.764672 11.409255 10.795959 9.432265 24 H 12.125941 11.019303 9.753242 8.754324 7.410054 25 H 9.853134 8.674688 7.458790 6.369499 5.063817 26 H 7.540352 6.384000 5.148014 4.111214 2.769947 27 H 6.810066 6.141265 4.794778 4.571451 3.446056 28 H 5.748424 4.459313 3.386095 2.120480 1.082622 29 H 3.958555 2.529879 2.145722 1.083070 2.145320 30 H 1.086898 2.017138 3.262608 4.355264 5.619555 31 H 1.092218 2.087822 2.719527 4.024789 5.040990 32 H 1.092218 2.087822 2.719527 4.024789 5.040990 6 7 8 9 10 6 C 0.000000 7 C 1.401173 0.000000 8 C 2.443462 1.390289 0.000000 9 H 3.411326 2.138974 1.080475 0.000000 10 H 2.148860 1.084309 2.134749 2.441675 0.000000 11 C 1.455858 2.460670 3.755487 4.599596 2.652782 12 C 2.512123 3.739756 4.946395 5.863406 4.001088 13 C 3.871362 4.957366 6.252422 7.095407 4.988323 14 C 4.971294 6.184668 7.408433 8.317245 6.326081 15 C 6.250684 7.389765 8.665192 9.528650 7.408759 16 C 6.617536 7.574818 8.925366 9.682091 7.391855 17 C 5.870080 6.643281 8.026117 8.688162 6.314131 18 C 4.492246 5.281577 6.659287 7.350218 5.014429 19 H 4.149917 4.680568 6.070380 6.647720 4.235976 20 H 6.526535 7.128677 8.518560 9.078187 6.649132 21 N 8.056022 8.975107 10.337764 11.063983 8.730725 22 O 8.826244 9.849393 11.182525 11.968996 9.698863 23 O 8.589357 9.362257 10.748004 11.383405 8.980578 24 H 7.119548 8.321786 9.556368 10.457777 8.406896 25 H 5.011285 6.336681 7.440995 8.421213 6.653693 26 H 2.766246 4.144627 5.158576 6.167572 4.639872 27 H 2.141993 2.586931 3.976691 4.622305 2.311391 28 H 2.167587 3.391651 3.871323 4.951713 4.296599 29 H 3.414359 3.850694 3.391205 4.295321 4.934937 30 H 6.042495 5.280093 3.898106 3.632175 5.955969 31 H 5.129925 4.156970 2.827068 2.349273 4.670929 32 H 5.129925 4.156970 2.827068 2.349273 4.670929 11 12 13 14 15 11 C 0.000000 12 C 1.348499 0.000000 13 C 2.501542 1.455494 0.000000 14 C 3.737211 2.462098 1.408998 0.000000 15 C 4.929804 3.746068 2.437085 1.382021 0.000000 16 C 5.189421 4.248618 2.794213 2.389158 1.392501 17 C 4.414487 3.784425 2.431219 2.782610 2.428920 18 C 3.037359 2.527524 1.410466 2.413485 2.791881 19 H 2.773075 2.778934 2.167939 3.402951 3.873259 20 H 5.093158 4.668038 3.413438 3.862539 3.402115 21 N 6.619303 5.699339 4.245033 3.716014 2.455563 22 O 7.429354 6.370970 4.955509 4.107636 2.727101 23 O 7.133651 6.390559 4.952100 4.698019 3.562997 24 H 5.865478 4.609991 3.418758 2.148302 1.080020 25 H 4.001086 2.652623 2.155416 1.083200 2.131469 26 H 2.103354 1.084881 2.146276 2.590764 3.971982 27 H 1.085638 2.098748 2.739959 4.127291 5.123725 28 H 2.779018 2.794833 4.182630 4.731545 6.113507 29 H 4.669567 5.114808 6.554244 7.180677 8.562696 30 H 7.481109 8.489910 9.901277 10.887732 12.225142 31 H 6.485788 7.613549 8.954166 10.052307 11.337424 32 H 6.485788 7.613549 8.954166 10.052307 11.337424 16 17 18 19 20 16 C 0.000000 17 C 1.395816 0.000000 18 C 2.395090 1.379571 0.000000 19 H 3.368321 2.119783 1.081525 0.000000 20 H 2.148464 1.080045 2.144130 2.448188 0.000000 21 N 1.450823 2.457772 3.719115 4.575907 2.665652 22 O 2.309851 3.565761 4.703848 5.648161 3.891219 23 O 2.309673 2.727455 4.105888 4.744688 2.416855 24 H 2.147910 3.404202 3.871816 4.953107 4.287924 25 H 3.370152 3.865810 3.397080 4.304444 4.945727 26 H 4.773882 4.577491 3.449250 3.837385 5.544178 27 H 5.087115 4.069773 2.729120 2.105459 4.549200 28 H 6.903545 6.574315 5.314942 5.396840 7.458652 29 H 9.317136 8.880870 7.559115 7.441372 9.688779 30 H 12.660028 11.859928 10.482430 9.955572 12.401867 31 H 11.638761 10.740264 9.381990 8.764947 11.200303 32 H 11.638761 10.740264 9.381990 8.764947 11.200303 21 22 23 24 25 21 N 0.000000 22 O 1.233645 0.000000 23 O 1.233725 2.168352 0.000000 24 H 2.667400 2.420567 3.892839 0.000000 25 H 4.584507 4.761856 5.652649 2.466974 0.000000 26 H 6.196610 6.693318 7.029523 4.643954 2.314731 27 H 6.446831 7.391171 6.780238 6.145547 4.627021 28 H 8.335999 8.838366 9.128472 6.727247 4.297538 29 H 10.758477 11.286626 11.503746 9.164921 6.717554 30 H 14.097476 14.854284 14.587381 13.008578 10.683244 31 H 13.050064 13.881823 13.451007 12.191062 9.983877 32 H 13.050064 13.881823 13.451007 12.191062 9.983877 26 27 28 29 30 26 H 0.000000 27 H 3.060372 0.000000 28 H 2.148733 3.836567 0.000000 29 H 4.593843 5.541570 2.449657 0.000000 30 H 8.384555 7.852787 6.475734 4.415491 0.000000 31 H 7.682317 6.702081 6.020912 4.451113 1.780666 32 H 7.682317 6.702081 6.020912 4.451113 1.780666 31 32 31 H 0.000000 32 H 1.787469 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 6.630036 -3.018512 0.000000 2 8 0 6.133548 -1.677129 0.000000 3 6 0 4.790132 -1.482477 0.000000 4 6 0 4.366469 -0.144463 -0.000000 5 6 0 3.022724 0.163371 -0.000000 6 6 0 2.041229 -0.848486 0.000000 7 6 0 2.487528 -2.176681 0.000000 8 6 0 3.838862 -2.503484 0.000000 9 1 0 4.133156 -3.543108 0.000000 10 1 0 1.757645 -2.978551 0.000000 11 6 0 0.608981 -0.587354 0.000000 12 6 0 0.000000 0.615805 -0.000000 13 6 0 -1.435962 0.853451 -0.000000 14 6 0 -1.897480 2.184720 -0.000000 15 6 0 -3.246536 2.484771 -0.000000 16 6 0 -4.167794 1.440577 -0.000000 17 6 0 -3.750291 0.108664 0.000000 18 6 0 -2.400365 -0.175792 0.000000 19 1 0 -2.092681 -1.212628 0.000000 20 1 0 -4.483248 -0.684602 0.000000 21 7 0 -5.587003 1.741800 -0.000000 22 8 0 -5.937956 2.924471 -0.000000 23 8 0 -6.387808 0.803296 -0.000000 24 1 0 -3.589036 3.509044 -0.000000 25 1 0 -1.176595 2.993205 -0.000000 26 1 0 0.605492 1.515997 -0.000000 27 1 0 -0.004646 -1.482938 0.000000 28 1 0 2.731770 1.206164 -0.000000 29 1 0 5.114758 0.638547 -0.000000 30 1 0 7.713426 -2.931254 0.000000 31 1 0 6.305748 -3.556115 0.893735 32 1 0 6.305748 -3.556115 -0.893735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0877067 0.0989619 0.0945401 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 1219.7417188708 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.09D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.29D-07 NBFU= 417 169 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237239/Gau-2855676.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000115 Ang= -0.01 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= 20420643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1162 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1311 917. Error on total polarization charges = 0.01939 SCF Done: E(RB3LYP) = -860.007216369 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0040 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 -0.000021681 0.000000000 0.000120782 2 8 0.000089307 0.000000000 -0.000037686 3 6 -0.000115329 0.000000000 -0.000059017 4 6 0.000108607 0.000000000 0.000106091 5 6 -0.000029950 0.000000000 -0.000111783 6 6 0.000082953 -0.000000000 0.000040823 7 6 -0.000095298 -0.000000000 -0.000023431 8 6 0.000064776 0.000000000 0.000072215 9 1 0.000005222 -0.000000000 -0.000028794 10 1 0.000016674 -0.000000000 -0.000012716 11 6 -0.000195111 0.000000000 0.000102581 12 6 0.000215534 0.000000000 -0.000090584 13 6 -0.000076017 0.000000000 -0.000022161 14 6 0.000160690 0.000000000 0.000036923 15 6 -0.000324242 0.000000000 -0.000192839 16 6 0.000297487 0.000000000 0.000177509 17 6 -0.000299913 -0.000000000 -0.000176833 18 6 0.000064111 -0.000000000 0.000136732 19 1 0.000013050 0.000000000 -0.000038807 20 1 0.000087229 0.000000000 0.000038895 21 7 0.000196603 0.000000000 0.000123436 22 8 -0.000124293 0.000000000 -0.000145348 23 8 -0.000175588 0.000000000 -0.000038234 24 1 0.000065435 0.000000000 0.000063847 25 1 -0.000022386 0.000000000 0.000034863 26 1 -0.000053181 0.000000000 0.000014385 27 1 0.000059499 0.000000000 -0.000010774 28 1 0.000004761 0.000000000 0.000033390 29 1 -0.000014872 -0.000000000 -0.000034179 30 1 0.000000904 -0.000000000 -0.000038496 31 1 0.000007510 0.000015198 -0.000020395 32 1 0.000007510 -0.000015198 -0.000020395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324242 RMS 0.000091593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195792 RMS 0.000043361 Search for a local minimum. Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.20D-06 DEPred=-7.22D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-03 DXNew= 5.0454D-01 2.5525D-02 Trust test= 9.97D-01 RLast= 8.51D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00835 0.00835 0.01323 0.01338 0.01397 Eigenvalues --- 0.01762 0.01821 0.01830 0.02043 0.02051 Eigenvalues --- 0.02096 0.02102 0.02125 0.02136 0.02151 Eigenvalues --- 0.02157 0.02166 0.02183 0.02192 0.02208 Eigenvalues --- 0.02226 0.02232 0.02241 0.02266 0.02271 Eigenvalues --- 0.02277 0.02807 0.10119 0.10692 0.14724 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16018 0.16211 0.18930 0.22000 0.22001 Eigenvalues --- 0.22010 0.22128 0.22962 0.23288 0.24012 Eigenvalues --- 0.24975 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25093 0.26705 0.34369 0.34377 0.35101 Eigenvalues --- 0.35270 0.35363 0.35451 0.35534 0.35652 Eigenvalues --- 0.35672 0.35721 0.35886 0.35932 0.35968 Eigenvalues --- 0.36893 0.37348 0.38682 0.41594 0.41686 Eigenvalues --- 0.42276 0.42413 0.43355 0.45507 0.45652 Eigenvalues --- 0.45756 0.46673 0.46785 0.47659 0.48850 Eigenvalues --- 0.49539 0.53117 0.55945 0.85896 0.91940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.47127114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06504 -0.06945 0.00441 Iteration 1 RMS(Cart)= 0.00026609 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.65D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70291 -0.00005 0.00006 -0.00013 -0.00007 2.70284 R2 2.05394 0.00001 -0.00001 0.00004 0.00003 2.05397 R3 2.06399 0.00002 -0.00001 0.00006 0.00005 2.06405 R4 2.06399 0.00002 -0.00001 0.00006 0.00005 2.06405 R5 2.56520 -0.00007 -0.00004 -0.00011 -0.00015 2.56505 R6 2.65220 0.00002 -0.00003 0.00009 0.00006 2.65226 R7 2.63708 -0.00000 0.00000 0.00001 0.00001 2.63709 R8 2.60509 -0.00007 -0.00001 -0.00014 -0.00015 2.60495 R9 2.04671 0.00000 -0.00001 0.00001 -0.00000 2.04670 R10 2.66390 -0.00003 -0.00003 -0.00006 -0.00009 2.66381 R11 2.04586 0.00003 -0.00001 0.00010 0.00010 2.04596 R12 2.64783 0.00000 -0.00002 0.00002 0.00000 2.64784 R13 2.75117 -0.00008 -0.00003 -0.00021 -0.00024 2.75094 R14 2.62727 -0.00007 -0.00002 -0.00014 -0.00016 2.62711 R15 2.04905 0.00002 -0.00000 0.00005 0.00005 2.04910 R16 2.04180 0.00003 -0.00000 0.00008 0.00008 2.04188 R17 2.54829 -0.00010 0.00001 -0.00018 -0.00017 2.54812 R18 2.05156 0.00005 -0.00001 0.00016 0.00015 2.05171 R19 2.75048 -0.00011 -0.00003 -0.00030 -0.00034 2.75015 R20 2.05013 0.00005 -0.00001 0.00015 0.00014 2.05027 R21 2.66262 -0.00001 -0.00001 -0.00001 -0.00002 2.66260 R22 2.66539 -0.00004 -0.00003 -0.00007 -0.00009 2.66530 R23 2.61164 -0.00016 0.00000 -0.00035 -0.00035 2.61129 R24 2.04695 0.00003 0.00001 0.00009 0.00010 2.04705 R25 2.63145 0.00007 0.00004 0.00016 0.00020 2.63165 R26 2.04094 0.00006 -0.00001 0.00017 0.00016 2.04110 R27 2.63771 0.00005 0.00004 0.00011 0.00014 2.63785 R28 2.74166 -0.00012 -0.00021 -0.00021 -0.00042 2.74124 R29 2.60701 -0.00015 0.00000 -0.00032 -0.00031 2.60670 R30 2.04099 0.00006 -0.00001 0.00018 0.00017 2.04116 R31 2.04379 0.00004 0.00000 0.00012 0.00012 2.04391 R32 2.33125 -0.00014 0.00009 -0.00019 -0.00011 2.33114 R33 2.33140 -0.00013 0.00008 -0.00018 -0.00010 2.33130 A1 1.84492 0.00005 -0.00008 0.00036 0.00028 1.84520 A2 1.93750 0.00001 -0.00006 0.00006 0.00000 1.93751 A3 1.93750 0.00001 -0.00006 0.00006 0.00000 1.93751 A4 1.91290 -0.00002 0.00006 -0.00017 -0.00011 1.91278 A5 1.91290 -0.00002 0.00006 -0.00017 -0.00011 1.91278 A6 1.91681 -0.00001 0.00008 -0.00014 -0.00006 1.91675 A7 2.06918 0.00001 -0.00002 0.00004 0.00003 2.06921 A8 2.02134 0.00003 -0.00001 0.00015 0.00014 2.02147 A9 2.17696 -0.00000 0.00005 -0.00006 -0.00001 2.17695 A10 2.08489 -0.00003 -0.00004 -0.00009 -0.00013 2.08477 A11 2.10265 0.00001 0.00001 0.00004 0.00005 2.10270 A12 2.07222 -0.00004 -0.00002 -0.00023 -0.00025 2.07197 A13 2.10832 0.00003 0.00001 0.00019 0.00020 2.10852 A14 2.11576 0.00001 0.00003 0.00003 0.00006 2.11582 A15 2.06809 0.00000 -0.00001 0.00003 0.00002 2.06811 A16 2.09933 -0.00002 -0.00002 -0.00006 -0.00008 2.09925 A17 2.04726 -0.00002 -0.00004 -0.00004 -0.00008 2.04717 A18 2.16062 -0.00001 0.00003 -0.00007 -0.00004 2.16058 A19 2.07530 0.00003 0.00001 0.00012 0.00012 2.07543 A20 2.13224 0.00001 0.00002 0.00004 0.00006 2.13230 A21 2.07899 -0.00000 -0.00003 0.00002 -0.00001 2.07898 A22 2.07195 -0.00001 0.00002 -0.00007 -0.00005 2.07190 A23 2.08357 0.00001 0.00002 0.00002 0.00004 2.08361 A24 2.11568 -0.00000 -0.00002 0.00000 -0.00002 2.11566 A25 2.08394 -0.00000 0.00000 -0.00002 -0.00002 2.08392 A26 2.21970 0.00005 0.00003 0.00019 0.00022 2.21991 A27 1.99116 0.00000 0.00002 0.00004 0.00006 1.99122 A28 2.07233 -0.00005 -0.00005 -0.00023 -0.00028 2.07205 A29 2.20336 0.00003 0.00002 0.00010 0.00012 2.20348 A30 2.08092 -0.00003 -0.00005 -0.00014 -0.00019 2.08073 A31 1.99890 0.00000 0.00003 0.00004 0.00007 1.99897 A32 2.06852 0.00003 0.00003 0.00011 0.00014 2.06866 A33 2.15967 -0.00003 0.00006 -0.00016 -0.00010 2.15957 A34 2.05500 0.00001 -0.00010 0.00006 -0.00004 2.05496 A35 2.12336 -0.00000 0.00005 -0.00006 -0.00001 2.12335 A36 2.07970 0.00002 -0.00006 0.00019 0.00013 2.07983 A37 2.08013 -0.00002 0.00002 -0.00013 -0.00012 2.08001 A38 2.07487 0.00004 0.00010 0.00015 0.00024 2.07512 A39 2.11235 0.00005 0.00000 0.00033 0.00033 2.11268 A40 2.09597 -0.00009 -0.00010 -0.00048 -0.00058 2.09539 A41 2.11490 -0.00009 -0.00020 -0.00024 -0.00043 2.11447 A42 2.08458 0.00004 0.00010 0.00012 0.00022 2.08480 A43 2.08370 0.00004 0.00009 0.00012 0.00021 2.08392 A44 2.08224 0.00004 0.00011 0.00011 0.00023 2.08246 A45 2.09193 -0.00009 -0.00010 -0.00047 -0.00057 2.09135 A46 2.10902 0.00006 -0.00001 0.00036 0.00035 2.10937 A47 2.11600 0.00001 0.00004 -0.00002 0.00002 2.11602 A48 2.10023 0.00001 -0.00005 0.00010 0.00005 2.10028 A49 2.06695 -0.00001 0.00001 -0.00008 -0.00007 2.06689 A50 2.06841 -0.00011 0.00006 -0.00039 -0.00032 2.06809 A51 2.06805 -0.00009 0.00006 -0.00029 -0.00023 2.06782 A52 2.14673 0.00020 -0.00013 0.00068 0.00055 2.14728 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06866 0.00000 -0.00001 0.00004 0.00003 -1.06862 D3 1.06866 -0.00000 0.00001 -0.00004 -0.00003 1.06862 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 0.000196 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-4.235511D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 -DE/DX = -0.0001 ! ! R2 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3955 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3786 -DE/DX = -0.0001 ! ! R9 R(4,29) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4097 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4012 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4559 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3903 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3485 -DE/DX = -0.0001 ! ! R18 R(11,27) 1.0856 -DE/DX = 0.0001 ! ! R19 R(12,13) 1.4555 -DE/DX = -0.0001 ! ! R20 R(12,26) 1.0849 -DE/DX = 0.0001 ! ! R21 R(13,14) 1.409 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4105 -DE/DX = 0.0 ! ! R23 R(14,15) 1.382 -DE/DX = -0.0002 ! ! R24 R(14,25) 1.0832 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3925 -DE/DX = 0.0001 ! ! R26 R(15,24) 1.08 -DE/DX = 0.0001 ! ! R27 R(16,17) 1.3958 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4508 -DE/DX = -0.0001 ! ! R29 R(17,18) 1.3796 -DE/DX = -0.0001 ! ! R30 R(17,20) 1.08 -DE/DX = 0.0001 ! ! R31 R(18,19) 1.0815 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2336 -DE/DX = -0.0001 ! ! R33 R(21,23) 1.2337 -DE/DX = -0.0001 ! ! A1 A(2,1,30) 105.7064 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0108 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.0108 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.6008 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.6008 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.8249 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5555 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.814 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.7305 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4555 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4727 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.7293 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.798 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2243 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.4929 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.2828 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2993 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.7945 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.9062 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.1686 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.1174 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7141 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3797 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.2195 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4008 -DE/DX = 0.0 ! ! A26 A(6,11,12) 127.1792 -DE/DX = 0.0 ! ! A27 A(6,11,27) 114.085 -DE/DX = 0.0 ! ! A28 A(12,11,27) 118.7358 -DE/DX = 0.0 ! ! A29 A(11,12,13) 126.2434 -DE/DX = 0.0 ! ! A30 A(11,12,26) 119.2279 -DE/DX = 0.0 ! ! A31 A(13,12,26) 114.5287 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.5172 -DE/DX = 0.0 ! ! A33 A(12,13,18) 123.7401 -DE/DX = 0.0 ! ! A34 A(14,13,18) 117.7427 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.6595 -DE/DX = 0.0 ! ! A36 A(13,14,25) 119.1581 -DE/DX = 0.0 ! ! A37 A(15,14,25) 119.1824 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.8816 -DE/DX = 0.0 ! ! A39 A(14,15,24) 121.0285 -DE/DX = 0.0001 ! ! A40 A(16,15,24) 120.09 -DE/DX = -0.0001 ! ! A41 A(15,16,17) 121.1749 -DE/DX = -0.0001 ! ! A42 A(15,16,21) 119.4379 -DE/DX = 0.0 ! ! A43 A(17,16,21) 119.3872 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.3035 -DE/DX = 0.0 ! ! A45 A(16,17,20) 119.8586 -DE/DX = -0.0001 ! ! A46 A(18,17,20) 120.8379 -DE/DX = 0.0001 ! ! A47 A(13,18,17) 121.2379 -DE/DX = 0.0 ! ! A48 A(13,18,19) 120.3344 -DE/DX = 0.0 ! ! A49 A(17,18,19) 118.4277 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.5111 -DE/DX = -0.0001 ! ! A51 A(16,21,23) 118.4904 -DE/DX = -0.0001 ! ! A52 A(22,21,23) 122.9985 -DE/DX = 0.0002 ! ! D1 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2295 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2295 -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 0.006788 0.000000 -0.006716 2 8 0 0.004252 -0.000000 1.423600 3 6 0 1.195417 -0.000000 2.074585 4 6 0 1.125803 -0.000000 3.476343 5 6 0 2.277801 -0.000000 4.233518 6 6 0 3.550578 -0.000000 3.627527 7 6 0 3.595552 0.000000 2.227075 8 6 0 2.443058 0.000000 1.449476 9 1 0 2.529844 0.000000 0.372492 10 1 0 4.559278 0.000000 1.730128 11 6 0 4.801809 0.000000 4.371799 12 6 0 4.952912 -0.000000 5.711806 13 6 0 6.215816 -0.000000 6.435364 14 6 0 6.184032 -0.000000 7.844004 15 6 0 7.343722 -0.000000 8.595736 16 6 0 8.571324 0.000000 7.938429 17 6 0 8.644582 0.000000 6.544537 18 6 0 7.478638 0.000000 5.807117 19 1 0 7.551902 0.000000 4.728076 20 1 0 9.608189 0.000000 6.056726 21 7 0 9.796352 0.000000 8.715728 22 8 0 9.712775 -0.000000 9.946539 23 8 0 10.874202 0.000000 8.115463 24 1 0 7.307469 -0.000000 9.675148 25 1 0 5.226433 -0.000000 8.350289 26 1 0 4.071473 -0.000000 6.344287 27 1 0 5.689266 0.000000 3.746475 28 1 0 2.186779 -0.000000 5.312307 29 1 0 0.151405 -0.000000 3.949196 30 1 0 -1.039004 -0.000000 -0.302803 31 1 0 0.498218 0.893735 -0.397454 32 1 0 0.498218 -0.893735 -0.397454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430319 0.000000 3 C 2.396801 1.357445 0.000000 4 C 3.658401 2.339152 1.403485 0.000000 5 C 4.810103 3.614508 2.415066 1.378555 0.000000 6 C 5.076039 4.175371 2.821065 2.429483 1.409676 7 C 4.227180 3.680083 2.404974 2.767730 2.400475 8 C 2.838293 2.438943 1.395482 2.417302 2.788942 9 H 2.551394 2.735588 2.162826 3.406643 3.869244 10 H 4.872555 4.565328 3.381451 3.852015 3.387049 11 C 6.493353 5.631025 4.275893 3.783499 2.527794 12 C 7.560796 6.548126 5.229545 4.432162 3.056396 13 C 8.947202 7.981310 6.649872 5.887617 4.511772 14 C 9.989602 8.911300 7.627088 6.682975 5.319234 15 C 11.306317 10.261938 8.962537 8.054236 6.685246 16 C 11.682321 10.762794 9.422774 8.680208 7.303068 17 C 10.841145 10.043870 8.687378 8.120706 6.773235 18 C 9.467270 8.664968 7.308260 6.766907 5.433684 19 H 8.907694 8.239332 6.888100 6.546877 5.297239 20 H 11.355714 10.663089 9.307641 8.866186 7.553720 21 N 13.111698 12.209028 10.866502 10.130626 8.753218 22 O 13.902283 12.918820 11.597976 10.751722 9.376430 23 O 13.567258 12.764672 11.409255 10.795959 9.432265 24 H 12.125941 11.019303 9.753242 8.754324 7.410054 25 H 9.853134 8.674688 7.458790 6.369499 5.063817 26 H 7.540352 6.384000 5.148014 4.111214 2.769947 27 H 6.810066 6.141265 4.794778 4.571451 3.446056 28 H 5.748424 4.459313 3.386095 2.120480 1.082622 29 H 3.958555 2.529879 2.145722 1.083070 2.145320 30 H 1.086898 2.017138 3.262608 4.355264 5.619555 31 H 1.092218 2.087822 2.719527 4.024789 5.040990 32 H 1.092218 2.087822 2.719527 4.024789 5.040990 6 7 8 9 10 6 C 0.000000 7 C 1.401173 0.000000 8 C 2.443462 1.390289 0.000000 9 H 3.411326 2.138974 1.080475 0.000000 10 H 2.148860 1.084309 2.134749 2.441675 0.000000 11 C 1.455858 2.460670 3.755487 4.599596 2.652782 12 C 2.512123 3.739756 4.946395 5.863406 4.001088 13 C 3.871362 4.957366 6.252422 7.095407 4.988323 14 C 4.971294 6.184668 7.408433 8.317245 6.326081 15 C 6.250684 7.389765 8.665192 9.528650 7.408759 16 C 6.617536 7.574818 8.925366 9.682091 7.391855 17 C 5.870080 6.643281 8.026117 8.688162 6.314131 18 C 4.492246 5.281577 6.659287 7.350218 5.014429 19 H 4.149917 4.680568 6.070380 6.647720 4.235976 20 H 6.526535 7.128677 8.518560 9.078187 6.649132 21 N 8.056022 8.975107 10.337764 11.063983 8.730725 22 O 8.826244 9.849393 11.182525 11.968996 9.698863 23 O 8.589357 9.362257 10.748004 11.383405 8.980578 24 H 7.119548 8.321786 9.556368 10.457777 8.406896 25 H 5.011285 6.336681 7.440995 8.421213 6.653693 26 H 2.766246 4.144627 5.158576 6.167572 4.639872 27 H 2.141993 2.586931 3.976691 4.622305 2.311391 28 H 2.167587 3.391651 3.871323 4.951713 4.296599 29 H 3.414359 3.850694 3.391205 4.295321 4.934937 30 H 6.042495 5.280093 3.898106 3.632175 5.955969 31 H 5.129925 4.156970 2.827068 2.349273 4.670929 32 H 5.129925 4.156970 2.827068 2.349273 4.670929 11 12 13 14 15 11 C 0.000000 12 C 1.348499 0.000000 13 C 2.501542 1.455494 0.000000 14 C 3.737211 2.462098 1.408998 0.000000 15 C 4.929804 3.746068 2.437085 1.382021 0.000000 16 C 5.189421 4.248618 2.794213 2.389158 1.392501 17 C 4.414487 3.784425 2.431219 2.782610 2.428920 18 C 3.037359 2.527524 1.410466 2.413485 2.791881 19 H 2.773075 2.778934 2.167939 3.402951 3.873259 20 H 5.093158 4.668038 3.413438 3.862539 3.402115 21 N 6.619303 5.699339 4.245033 3.716014 2.455563 22 O 7.429354 6.370970 4.955509 4.107636 2.727101 23 O 7.133651 6.390559 4.952100 4.698019 3.562997 24 H 5.865478 4.609991 3.418758 2.148302 1.080020 25 H 4.001086 2.652623 2.155416 1.083200 2.131469 26 H 2.103354 1.084881 2.146276 2.590764 3.971982 27 H 1.085638 2.098748 2.739959 4.127291 5.123725 28 H 2.779018 2.794833 4.182630 4.731545 6.113507 29 H 4.669567 5.114808 6.554244 7.180677 8.562696 30 H 7.481109 8.489910 9.901277 10.887732 12.225142 31 H 6.485788 7.613549 8.954166 10.052307 11.337424 32 H 6.485788 7.613549 8.954166 10.052307 11.337424 16 17 18 19 20 16 C 0.000000 17 C 1.395816 0.000000 18 C 2.395090 1.379571 0.000000 19 H 3.368321 2.119783 1.081525 0.000000 20 H 2.148464 1.080045 2.144130 2.448188 0.000000 21 N 1.450823 2.457772 3.719115 4.575907 2.665652 22 O 2.309851 3.565761 4.703848 5.648161 3.891219 23 O 2.309673 2.727455 4.105888 4.744688 2.416855 24 H 2.147910 3.404202 3.871816 4.953107 4.287924 25 H 3.370152 3.865810 3.397080 4.304444 4.945727 26 H 4.773882 4.577491 3.449250 3.837385 5.544178 27 H 5.087115 4.069773 2.729120 2.105459 4.549200 28 H 6.903545 6.574315 5.314942 5.396840 7.458652 29 H 9.317136 8.880870 7.559115 7.441372 9.688779 30 H 12.660028 11.859928 10.482430 9.955572 12.401867 31 H 11.638761 10.740264 9.381990 8.764947 11.200303 32 H 11.638761 10.740264 9.381990 8.764947 11.200303 21 22 23 24 25 21 N 0.000000 22 O 1.233645 0.000000 23 O 1.233725 2.168352 0.000000 24 H 2.667400 2.420567 3.892839 0.000000 25 H 4.584507 4.761856 5.652649 2.466974 0.000000 26 H 6.196610 6.693318 7.029523 4.643954 2.314731 27 H 6.446831 7.391171 6.780238 6.145547 4.627021 28 H 8.335999 8.838366 9.128472 6.727247 4.297538 29 H 10.758477 11.286626 11.503746 9.164921 6.717554 30 H 14.097476 14.854284 14.587381 13.008578 10.683244 31 H 13.050064 13.881823 13.451007 12.191062 9.983877 32 H 13.050064 13.881823 13.451007 12.191062 9.983877 26 27 28 29 30 26 H 0.000000 27 H 3.060372 0.000000 28 H 2.148733 3.836567 0.000000 29 H 4.593843 5.541570 2.449657 0.000000 30 H 8.384555 7.852787 6.475734 4.415491 0.000000 31 H 7.682317 6.702081 6.020912 4.451113 1.780666 32 H 7.682317 6.702081 6.020912 4.451113 1.780666 31 32 31 H 0.000000 32 H 1.787469 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 6.630036 -3.018512 0.000000 2 8 0 6.133548 -1.677129 0.000000 3 6 0 4.790132 -1.482477 0.000000 4 6 0 4.366469 -0.144463 0.000000 5 6 0 3.022724 0.163371 0.000000 6 6 0 2.041229 -0.848486 0.000000 7 6 0 2.487528 -2.176681 0.000000 8 6 0 3.838862 -2.503484 0.000000 9 1 0 4.133156 -3.543108 0.000000 10 1 0 1.757645 -2.978551 0.000000 11 6 0 0.608981 -0.587354 0.000000 12 6 0 0.000000 0.615805 0.000000 13 6 0 -1.435962 0.853451 0.000000 14 6 0 -1.897480 2.184720 0.000000 15 6 0 -3.246536 2.484771 0.000000 16 6 0 -4.167794 1.440577 0.000000 17 6 0 -3.750291 0.108664 0.000000 18 6 0 -2.400365 -0.175792 0.000000 19 1 0 -2.092681 -1.212628 0.000000 20 1 0 -4.483248 -0.684602 0.000000 21 7 0 -5.587003 1.741800 0.000000 22 8 0 -5.937956 2.924471 0.000000 23 8 0 -6.387808 0.803296 0.000000 24 1 0 -3.589036 3.509044 0.000000 25 1 0 -1.176595 2.993205 0.000000 26 1 0 0.605492 1.515997 0.000000 27 1 0 -0.004646 -1.482938 0.000000 28 1 0 2.731770 1.206164 0.000000 29 1 0 5.114758 0.638547 0.000000 30 1 0 7.713426 -2.931254 0.000000 31 1 0 6.305748 -3.556115 0.893735 32 1 0 6.305748 -3.556115 -0.893735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0877067 0.0989619 0.0945401 ********************************************************************** 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 -- -19.16897 -19.16738 -19.16729 -14.56173 -10.24874 Alpha occ. eigenvalues -- -10.23937 -10.22500 -10.21348 -10.20353 -10.20337 Alpha occ. eigenvalues -- -10.19511 -10.19507 -10.19452 -10.19159 -10.18838 Alpha occ. eigenvalues -- -10.18773 -10.18655 -10.18253 -10.18211 -1.23945 Alpha occ. eigenvalues -- -1.08145 -1.06427 -0.90004 -0.87550 -0.83739 Alpha occ. eigenvalues -- -0.80114 -0.77785 -0.76869 -0.75689 -0.72196 Alpha occ. eigenvalues -- -0.69132 -0.64276 -0.62873 -0.62619 -0.60033 Alpha occ. eigenvalues -- -0.57586 -0.57082 -0.54722 -0.54666 -0.53302 Alpha occ. eigenvalues -- -0.51784 -0.50310 -0.48455 -0.47859 -0.47238 Alpha occ. eigenvalues -- -0.46454 -0.45939 -0.44851 -0.43687 -0.42773 Alpha occ. eigenvalues -- -0.40629 -0.40597 -0.40508 -0.39717 -0.37380 Alpha occ. eigenvalues -- -0.37303 -0.36045 -0.35589 -0.34085 -0.33186 Alpha occ. eigenvalues -- -0.33112 -0.32227 -0.30957 -0.28366 -0.27414 Alpha occ. eigenvalues -- -0.27116 -0.21701 Alpha virt. eigenvalues -- -0.11411 -0.05899 -0.03453 -0.02674 -0.00147 Alpha virt. eigenvalues -- 0.00236 0.00849 0.01401 0.02212 0.02535 Alpha virt. eigenvalues -- 0.03655 0.03810 0.03923 0.04095 0.04547 Alpha virt. eigenvalues -- 0.04849 0.05374 0.05996 0.06178 0.06901 Alpha virt. eigenvalues -- 0.07602 0.07940 0.08496 0.08834 0.08918 Alpha virt. eigenvalues -- 0.09164 0.10488 0.10874 0.11402 0.11925 Alpha virt. eigenvalues -- 0.11970 0.12376 0.13045 0.13163 0.13439 Alpha virt. eigenvalues -- 0.13863 0.13894 0.14219 0.14443 0.14661 Alpha virt. eigenvalues -- 0.15422 0.15525 0.15630 0.15673 0.16159 Alpha virt. eigenvalues -- 0.16949 0.17156 0.17811 0.18215 0.18345 Alpha virt. eigenvalues -- 0.18487 0.18770 0.19267 0.19563 0.19947 Alpha virt. eigenvalues -- 0.20065 0.20309 0.20639 0.20872 0.21034 Alpha virt. eigenvalues -- 0.21266 0.21651 0.22400 0.22609 0.22670 Alpha virt. eigenvalues -- 0.22877 0.23074 0.23722 0.24009 0.24144 Alpha virt. eigenvalues -- 0.24425 0.25112 0.25652 0.25965 0.26653 Alpha virt. eigenvalues -- 0.27486 0.27877 0.28028 0.28214 0.28309 Alpha virt. eigenvalues -- 0.28587 0.29455 0.29508 0.30265 0.30733 Alpha virt. eigenvalues -- 0.31077 0.31363 0.32452 0.32865 0.33403 Alpha virt. eigenvalues -- 0.33750 0.33932 0.34430 0.35137 0.35477 Alpha virt. eigenvalues -- 0.36383 0.37186 0.38734 0.39124 0.40215 Alpha virt. eigenvalues -- 0.40678 0.41422 0.41979 0.42483 0.43883 Alpha virt. eigenvalues -- 0.44529 0.45348 0.46362 0.47057 0.47521 Alpha virt. eigenvalues -- 0.47678 0.48152 0.48615 0.49683 0.50104 Alpha virt. eigenvalues -- 0.50791 0.51176 0.51633 0.51846 0.52044 Alpha virt. eigenvalues -- 0.52147 0.52321 0.52782 0.53853 0.54033 Alpha virt. eigenvalues -- 0.54390 0.55236 0.55365 0.56544 0.56670 Alpha virt. eigenvalues -- 0.57148 0.57660 0.59016 0.59040 0.59687 Alpha virt. eigenvalues -- 0.60152 0.61104 0.61307 0.62098 0.62133 Alpha virt. eigenvalues -- 0.62705 0.62876 0.62919 0.64498 0.65206 Alpha virt. eigenvalues -- 0.65745 0.66002 0.66270 0.67676 0.68210 Alpha virt. eigenvalues -- 0.68487 0.68706 0.69199 0.69893 0.69981 Alpha virt. eigenvalues -- 0.70293 0.70536 0.72738 0.73628 0.74356 Alpha virt. eigenvalues -- 0.74433 0.75181 0.75309 0.76134 0.76570 Alpha virt. eigenvalues -- 0.77188 0.77690 0.78536 0.78652 0.80117 Alpha virt. eigenvalues -- 0.80897 0.81618 0.81951 0.82210 0.82756 Alpha virt. eigenvalues -- 0.83038 0.83092 0.83633 0.84010 0.84743 Alpha virt. eigenvalues -- 0.84917 0.85671 0.85945 0.86267 0.86360 Alpha virt. eigenvalues -- 0.87910 0.88619 0.89814 0.90550 0.90733 Alpha virt. eigenvalues -- 0.91087 0.93882 0.95693 0.96411 0.97650 Alpha virt. eigenvalues -- 0.99666 1.00183 1.00560 1.00998 1.01660 Alpha virt. eigenvalues -- 1.03658 1.05124 1.05141 1.06480 1.06572 Alpha virt. eigenvalues -- 1.07108 1.07885 1.08962 1.09556 1.11281 Alpha virt. eigenvalues -- 1.11638 1.11671 1.13726 1.14408 1.15274 Alpha virt. eigenvalues -- 1.15598 1.15821 1.16177 1.17261 1.17724 Alpha virt. eigenvalues -- 1.18510 1.20190 1.20387 1.20432 1.21301 Alpha virt. eigenvalues -- 1.21673 1.23129 1.23705 1.23838 1.24902 Alpha virt. eigenvalues -- 1.26388 1.28352 1.28761 1.28770 1.29750 Alpha virt. eigenvalues -- 1.32091 1.32180 1.32706 1.33673 1.34597 Alpha virt. eigenvalues -- 1.34875 1.35255 1.36244 1.37732 1.38130 Alpha virt. eigenvalues -- 1.38371 1.38762 1.39371 1.41590 1.42817 Alpha virt. eigenvalues -- 1.43449 1.43929 1.48524 1.49378 1.50894 Alpha virt. eigenvalues -- 1.51109 1.51972 1.52802 1.54747 1.55899 Alpha virt. eigenvalues -- 1.59801 1.61036 1.61546 1.62178 1.62742 Alpha virt. eigenvalues -- 1.64447 1.64494 1.65698 1.67359 1.67854 Alpha virt. eigenvalues -- 1.69034 1.70872 1.71261 1.73476 1.74639 Alpha virt. eigenvalues -- 1.75727 1.76823 1.77255 1.77510 1.77850 Alpha virt. eigenvalues -- 1.80119 1.80548 1.82943 1.84235 1.84241 Alpha virt. eigenvalues -- 1.85018 1.85109 1.86603 1.88924 1.89492 Alpha virt. eigenvalues -- 1.90490 1.92347 1.93835 1.95829 1.97259 Alpha virt. eigenvalues -- 1.98953 2.01661 2.02832 2.04366 2.06726 Alpha virt. eigenvalues -- 2.13608 2.16637 2.18147 2.18413 2.19345 Alpha virt. eigenvalues -- 2.22298 2.24235 2.25351 2.25385 2.28566 Alpha virt. eigenvalues -- 2.31962 2.32787 2.34331 2.35897 2.38327 Alpha virt. eigenvalues -- 2.39184 2.40490 2.46345 2.49380 2.51094 Alpha virt. eigenvalues -- 2.52420 2.54436 2.58199 2.58764 2.61775 Alpha virt. eigenvalues -- 2.61976 2.62184 2.62294 2.63309 2.64893 Alpha virt. eigenvalues -- 2.66390 2.69523 2.70533 2.71528 2.74555 Alpha virt. eigenvalues -- 2.74615 2.76107 2.76678 2.76911 2.78090 Alpha virt. eigenvalues -- 2.78984 2.79906 2.81027 2.81814 2.82070 Alpha virt. eigenvalues -- 2.83725 2.83955 2.85350 2.85744 2.85942 Alpha virt. eigenvalues -- 2.86869 2.88181 2.94211 2.95632 2.96588 Alpha virt. eigenvalues -- 2.97837 3.03942 3.04212 3.05405 3.07304 Alpha virt. eigenvalues -- 3.07711 3.07926 3.09414 3.09540 3.10525 Alpha virt. eigenvalues -- 3.11916 3.12583 3.12939 3.14011 3.14499 Alpha virt. eigenvalues -- 3.17616 3.18149 3.20858 3.20966 3.22690 Alpha virt. eigenvalues -- 3.25613 3.26619 3.27428 3.28360 3.29314 Alpha virt. eigenvalues -- 3.29888 3.31157 3.33221 3.33354 3.34243 Alpha virt. eigenvalues -- 3.34288 3.34899 3.35074 3.36868 3.37265 Alpha virt. eigenvalues -- 3.38934 3.41453 3.41831 3.43294 3.44456 Alpha virt. eigenvalues -- 3.46529 3.46784 3.48625 3.48971 3.50660 Alpha virt. eigenvalues -- 3.51906 3.53392 3.54398 3.55660 3.56192 Alpha virt. eigenvalues -- 3.57108 3.57489 3.57907 3.58351 3.58945 Alpha virt. eigenvalues -- 3.59389 3.60786 3.61106 3.61896 3.61967 Alpha virt. eigenvalues -- 3.63084 3.65035 3.66563 3.66686 3.68956 Alpha virt. eigenvalues -- 3.69126 3.71414 3.72335 3.73057 3.74946 Alpha virt. eigenvalues -- 3.75838 3.77542 3.78274 3.78772 3.79618 Alpha virt. eigenvalues -- 3.80462 3.80968 3.83952 3.85111 3.85360 Alpha virt. eigenvalues -- 3.88421 3.89729 3.92641 3.93228 3.94835 Alpha virt. eigenvalues -- 3.96065 3.96673 3.99137 4.00302 4.02340 Alpha virt. eigenvalues -- 4.05011 4.09459 4.09908 4.11303 4.14903 Alpha virt. eigenvalues -- 4.17431 4.18744 4.21210 4.22567 4.25198 Alpha virt. eigenvalues -- 4.29073 4.33886 4.41006 4.47705 4.55072 Alpha virt. eigenvalues -- 4.55942 4.62311 4.65259 4.68760 4.75875 Alpha virt. eigenvalues -- 4.79513 4.81159 4.81851 4.83386 4.88468 Alpha virt. eigenvalues -- 5.00069 5.01292 5.02592 5.03879 5.06382 Alpha virt. eigenvalues -- 5.10393 5.23945 5.25888 5.29261 5.49141 Alpha virt. eigenvalues -- 5.49768 5.51788 5.89345 5.98903 6.31692 Alpha virt. eigenvalues -- 6.71707 6.73238 6.80383 6.83795 6.91142 Alpha virt. eigenvalues -- 6.94905 6.97213 7.02573 7.04183 7.07223 Alpha virt. eigenvalues -- 7.15676 7.25364 7.28713 7.43854 7.51072 Alpha virt. eigenvalues -- 23.68014 23.73239 23.91267 23.97022 23.99675 Alpha virt. eigenvalues -- 24.03356 24.04501 24.05758 24.07777 24.10653 Alpha virt. eigenvalues -- 24.14045 24.16531 24.17390 24.19578 24.26218 Alpha virt. eigenvalues -- 35.55143 49.93735 50.04052 50.05347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879990 0.196859 -0.052858 0.144470 0.034187 -0.009822 2 O 0.196859 8.458277 0.399480 -0.560075 -0.044337 -0.027780 3 C -0.052858 0.399480 6.083610 0.190813 -0.014000 -0.567785 4 C 0.144470 -0.560075 0.190813 7.092883 0.003176 0.254041 5 C 0.034187 -0.044337 -0.014000 0.003176 6.912954 -0.212771 6 C -0.009822 -0.027780 -0.567785 0.254041 -0.212771 5.599156 7 C -0.071934 0.002208 -0.109174 -0.010553 -0.895711 0.959211 8 C -0.189028 0.151495 0.159551 -0.916659 -0.238715 -0.256730 9 H -0.001884 -0.007220 -0.128917 -0.000907 -0.010022 0.025797 10 H 0.000300 -0.000390 0.003055 -0.009775 0.020187 -0.053902 11 C 0.003738 0.006884 -0.074077 -0.142208 0.167417 0.287146 12 C 0.000151 0.000403 -0.037770 -0.114926 0.270104 -0.224279 13 C 0.000520 0.000244 -0.005906 0.026731 0.085714 -0.205603 14 C 0.000099 0.000039 -0.002165 -0.000838 0.059366 -0.340838 15 C 0.000002 -0.000002 0.001078 -0.003017 -0.034429 0.071018 16 C 0.000005 0.000001 0.000404 0.001927 0.007993 -0.014191 17 C -0.000017 -0.000005 -0.002753 0.008043 -0.052738 0.069809 18 C -0.000061 -0.000028 0.002897 -0.012475 -0.030006 0.126910 19 H 0.000000 0.000000 -0.000004 -0.000357 -0.000871 -0.001007 20 H 0.000000 0.000000 0.000001 0.000001 0.000056 0.000186 21 N -0.000000 -0.000000 -0.000001 -0.000002 -0.000000 0.000312 22 O -0.000000 -0.000000 -0.000000 -0.000002 -0.000057 0.000036 23 O -0.000000 0.000000 -0.000000 -0.000002 -0.000043 -0.000025 24 H -0.000000 0.000000 -0.000001 0.000001 -0.000041 -0.000028 25 H -0.000000 0.000000 -0.000022 -0.000244 0.000702 -0.002958 26 H 0.000008 -0.000002 0.002699 -0.005278 0.021745 -0.018605 27 H 0.000025 -0.000007 0.003601 -0.006950 -0.003470 -0.081168 28 H -0.000049 -0.000656 0.004773 -0.049334 0.444375 -0.078272 29 H -0.001278 0.008403 -0.095344 0.427158 -0.033172 0.027367 30 H 0.406988 -0.044859 0.012489 -0.004527 -0.001226 -0.000672 31 H 0.413585 -0.032043 -0.028654 0.010379 -0.002085 0.000713 32 H 0.413585 -0.032043 -0.028654 0.010379 -0.002085 0.000713 7 8 9 10 11 12 1 C -0.071934 -0.189028 -0.001884 0.000300 0.003738 0.000151 2 O 0.002208 0.151495 -0.007220 -0.000390 0.006884 0.000403 3 C -0.109174 0.159551 -0.128917 0.003055 -0.074077 -0.037770 4 C -0.010553 -0.916659 -0.000907 -0.009775 -0.142208 -0.114926 5 C -0.895711 -0.238715 -0.010022 0.020187 0.167417 0.270104 6 C 0.959211 -0.256730 0.025797 -0.053902 0.287146 -0.224279 7 C 7.471033 -0.246642 0.033640 0.418854 -0.496774 -0.327255 8 C -0.246642 6.755696 0.434444 -0.032308 0.191910 0.027732 9 H 0.033640 0.434444 0.544003 -0.005872 0.003164 -0.000708 10 H 0.418854 -0.032308 -0.005872 0.551163 -0.011716 0.003843 11 C -0.496774 0.191910 0.003164 -0.011716 5.412842 0.932534 12 C -0.327255 0.027732 -0.000708 0.003843 0.932534 5.435741 13 C -0.363983 0.147716 -0.000062 -0.002227 -0.230511 0.325328 14 C -0.130615 0.071313 -0.000028 -0.000270 -0.628050 -0.665893 15 C 0.036967 0.001729 -0.000000 -0.000022 0.147695 0.127795 16 C -0.011751 0.001368 -0.000001 -0.000000 -0.230926 -0.280633 17 C 0.035259 -0.014173 0.000008 -0.000277 -0.033895 -0.083115 18 C 0.087414 -0.077728 -0.000016 0.000931 0.249345 0.260422 19 H -0.000185 0.000477 0.000000 -0.000054 0.002863 -0.006748 20 H 0.000028 -0.000006 -0.000000 0.000000 0.003548 0.003581 21 N 0.000083 -0.000017 0.000000 -0.000000 0.001739 0.007820 22 O 0.000018 -0.000000 0.000000 -0.000000 0.001805 0.001289 23 O 0.000038 0.000002 -0.000000 -0.000000 0.001933 -0.000982 24 H -0.000011 0.000001 0.000000 0.000000 -0.000401 0.003985 25 H -0.000134 -0.000012 0.000000 -0.000000 0.004582 -0.018025 26 H 0.003964 -0.000122 -0.000000 0.000069 -0.026287 0.392791 27 H 0.018961 0.014632 -0.000059 0.007320 0.386044 -0.027819 28 H -0.005737 0.003591 0.000102 -0.000450 -0.002624 0.011894 29 H -0.004877 0.019339 -0.000312 0.000088 0.002615 0.002724 30 H 0.000998 0.002207 0.000254 -0.000002 -0.000023 -0.000009 31 H 0.008210 0.007137 -0.001300 0.000039 -0.000320 -0.000019 32 H 0.008210 0.007137 -0.001300 0.000039 -0.000320 -0.000019 13 14 15 16 17 18 1 C 0.000520 0.000099 0.000002 0.000005 -0.000017 -0.000061 2 O 0.000244 0.000039 -0.000002 0.000001 -0.000005 -0.000028 3 C -0.005906 -0.002165 0.001078 0.000404 -0.002753 0.002897 4 C 0.026731 -0.000838 -0.003017 0.001927 0.008043 -0.012475 5 C 0.085714 0.059366 -0.034429 0.007993 -0.052738 -0.030006 6 C -0.205603 -0.340838 0.071018 -0.014191 0.069809 0.126910 7 C -0.363983 -0.130615 0.036967 -0.011751 0.035259 0.087414 8 C 0.147716 0.071313 0.001729 0.001368 -0.014173 -0.077728 9 H -0.000062 -0.000028 -0.000000 -0.000001 0.000008 -0.000016 10 H -0.002227 -0.000270 -0.000022 -0.000000 -0.000277 0.000931 11 C -0.230511 -0.628050 0.147695 -0.230926 -0.033895 0.249345 12 C 0.325328 -0.665893 0.127795 -0.280633 -0.083115 0.260422 13 C 6.641359 0.453377 -0.075734 -1.672450 -0.429647 0.485668 14 C 0.453377 9.226632 0.014233 0.022746 -0.501577 -1.576261 15 C -0.075734 0.014233 8.394735 -0.467398 -2.028605 -0.567057 16 C -1.672450 0.022746 -0.467398 10.032786 0.426267 -1.423800 17 C -0.429647 -0.501577 -2.028605 0.426267 7.736261 0.802223 18 C 0.485668 -1.576261 -0.567057 -1.423800 0.802223 7.679540 19 H -0.064094 0.003663 0.005189 0.011013 -0.045202 0.428872 20 H 0.028090 -0.005885 -0.004240 -0.110237 0.440361 -0.000449 21 N -0.051616 0.065410 -0.087522 0.111386 -0.046491 -0.012549 22 O 0.072337 0.025931 0.263607 -0.496174 0.030373 0.048454 23 O 0.056531 0.010693 0.048708 -0.482399 0.210933 0.100673 24 H 0.011930 0.005454 0.445608 -0.097992 -0.007461 -0.006221 25 H -0.076676 0.426795 -0.021520 0.023295 0.001895 0.002854 26 H -0.078246 0.005449 0.015928 0.002602 -0.006586 -0.002244 27 H -0.015541 0.004008 0.001358 0.000503 -0.006739 0.015723 28 H 0.002070 0.001485 0.000130 0.000002 -0.000312 -0.001307 29 H 0.000113 0.000001 -0.000009 0.000000 0.000001 0.000004 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 0.000001 32 H -0.000006 -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 -0.000004 0.000001 -0.000001 -0.000000 -0.000000 -0.000001 4 C -0.000357 0.000001 -0.000002 -0.000002 -0.000002 0.000001 5 C -0.000871 0.000056 -0.000000 -0.000057 -0.000043 -0.000041 6 C -0.001007 0.000186 0.000312 0.000036 -0.000025 -0.000028 7 C -0.000185 0.000028 0.000083 0.000018 0.000038 -0.000011 8 C 0.000477 -0.000006 -0.000017 -0.000000 0.000002 0.000001 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000054 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.002863 0.003548 0.001739 0.001805 0.001933 -0.000401 12 C -0.006748 0.003581 0.007820 0.001289 -0.000982 0.003985 13 C -0.064094 0.028090 -0.051616 0.072337 0.056531 0.011930 14 C 0.003663 -0.005885 0.065410 0.025931 0.010693 0.005454 15 C 0.005189 -0.004240 -0.087522 0.263607 0.048708 0.445608 16 C 0.011013 -0.110237 0.111386 -0.496174 -0.482399 -0.097992 17 C -0.045202 0.440361 -0.046491 0.030373 0.210933 -0.007461 18 C 0.428872 -0.000449 -0.012549 0.048454 0.100673 -0.006221 19 H 0.550635 -0.005360 -0.000298 0.000049 0.000101 0.000084 20 H -0.005360 0.513064 -0.009139 0.000045 0.002693 -0.000282 21 N -0.000298 -0.009139 6.224022 0.418596 0.420223 -0.009202 22 O 0.000049 0.000045 0.418596 7.916411 -0.070980 0.001969 23 O 0.000101 0.002693 0.420223 -0.070980 7.912899 -0.000056 24 H 0.000084 -0.000282 -0.009202 0.001969 -0.000056 0.513083 25 H -0.000379 0.000074 -0.000316 0.000120 0.000052 -0.005315 26 H -0.000244 0.000025 -0.000037 0.000002 0.000000 -0.000062 27 H 0.003923 0.000038 -0.000020 0.000000 0.000001 0.000000 28 H 0.000014 -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 0.000008 0.000025 -0.000049 -0.001278 0.406988 2 O 0.000000 -0.000002 -0.000007 -0.000656 0.008403 -0.044859 3 C -0.000022 0.002699 0.003601 0.004773 -0.095344 0.012489 4 C -0.000244 -0.005278 -0.006950 -0.049334 0.427158 -0.004527 5 C 0.000702 0.021745 -0.003470 0.444375 -0.033172 -0.001226 6 C -0.002958 -0.018605 -0.081168 -0.078272 0.027367 -0.000672 7 C -0.000134 0.003964 0.018961 -0.005737 -0.004877 0.000998 8 C -0.000012 -0.000122 0.014632 0.003591 0.019339 0.002207 9 H 0.000000 -0.000000 -0.000059 0.000102 -0.000312 0.000254 10 H -0.000000 0.000069 0.007320 -0.000450 0.000088 -0.000002 11 C 0.004582 -0.026287 0.386044 -0.002624 0.002615 -0.000023 12 C -0.018025 0.392791 -0.027819 0.011894 0.002724 -0.000009 13 C -0.076676 -0.078246 -0.015541 0.002070 0.000113 0.000000 14 C 0.426795 0.005449 0.004008 0.001485 0.000001 0.000000 15 C -0.021520 0.015928 0.001358 0.000130 -0.000009 0.000000 16 C 0.023295 0.002602 0.000503 0.000002 0.000000 -0.000000 17 C 0.001895 -0.006586 -0.006739 -0.000312 0.000001 -0.000000 18 C 0.002854 -0.002244 0.015723 -0.001307 0.000004 -0.000000 19 H -0.000379 -0.000244 0.003923 0.000014 -0.000000 0.000000 20 H 0.000074 0.000025 0.000038 -0.000000 0.000000 0.000000 21 N -0.000316 -0.000037 -0.000020 0.000000 -0.000000 -0.000000 22 O 0.000120 0.000002 0.000000 0.000000 -0.000000 -0.000000 23 O 0.000052 0.000000 0.000001 0.000000 -0.000000 0.000000 24 H -0.005315 -0.000062 0.000000 0.000000 0.000000 0.000000 25 H 0.539408 0.007018 0.000071 -0.000041 0.000000 0.000000 26 H 0.007018 0.566471 0.007834 0.003397 0.000037 -0.000000 27 H 0.000071 0.007834 0.567729 -0.000228 0.000024 -0.000000 28 H -0.000041 0.003397 -0.000228 0.561655 -0.006135 -0.000000 29 H 0.000000 0.000037 0.000024 -0.006135 0.543315 -0.000040 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000040 0.527406 31 H -0.000000 0.000000 0.000000 -0.000002 0.000081 -0.024782 32 H -0.000000 0.000000 0.000000 -0.000002 0.000081 -0.024782 31 32 1 C 0.413585 0.413585 2 O -0.032043 -0.032043 3 C -0.028654 -0.028654 4 C 0.010379 0.010379 5 C -0.002085 -0.002085 6 C 0.000713 0.000713 7 C 0.008210 0.008210 8 C 0.007137 0.007137 9 H -0.001300 -0.001300 10 H 0.000039 0.000039 11 C -0.000320 -0.000320 12 C -0.000019 -0.000019 13 C -0.000006 -0.000006 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 0.000081 0.000081 30 H -0.024782 -0.024782 31 H 0.542717 -0.043962 32 H -0.043962 0.542717 Mulliken charges: 1 1 C -0.167583 2 O -0.474846 3 C 0.283632 4 C -0.331872 5 C -0.452195 6 C 0.674024 7 C -0.409761 8 C -0.025337 9 H 0.117194 10 H 0.111378 11 C 0.070329 12 C -0.019938 13 C 0.934577 14 C -0.544273 15 C -0.286225 16 C 0.645655 17 C -0.501841 18 C -0.581732 19 H 0.117919 20 H 0.143807 21 N -0.032381 22 O -0.213829 23 O -0.210993 24 H 0.144958 25 H 0.118775 26 H 0.107674 27 H 0.110205 28 H 0.111660 29 H 0.109817 30 H 0.150581 31 H 0.150311 32 H 0.150311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283620 2 O -0.474846 3 C 0.283632 4 C -0.222056 5 C -0.340536 6 C 0.674024 7 C -0.298383 8 C 0.091857 11 C 0.180534 12 C 0.087736 13 C 0.934577 14 C -0.425499 15 C -0.141267 16 C 0.645655 17 C -0.358033 18 C -0.463813 21 N -0.032381 22 O -0.213829 23 O -0.210993 Electronic spatial extent (au): = 10388.7233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.2112 Y= -4.5219 Z= -0.0000 Tot= 11.1676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.9134 YY= -94.6890 ZZ= -115.6159 XY= 3.4441 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1739 YY= 27.0504 ZZ= 6.1236 XY= 3.4441 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 558.2665 YYY= -53.5874 ZZZ= -0.0000 XYY= 114.6477 XXY= -231.0179 XXZ= -0.0000 XZZ= -14.7743 YZZ= 2.6873 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13610.2367 YYYY= -1963.9463 ZZZZ= -135.2745 XXXY= 2052.4730 XXXZ= -0.0000 YYYX= 1760.7255 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2095.9068 XXZZ= -1937.6239 YYZZ= -391.0064 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 632.6454 N-N= 1.219741718871D+03 E-N=-4.443986607719D+03 KE= 8.565622505352D+02 Symmetry A' KE= 8.259515047551D+02 Symmetry A" KE= 3.061074578010D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\29- Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\ C15H13O3N trans-Knoevenagel 1 Cs (H2O)\\0,1\C,0.0067879069,0.,-0.00671 65\O,0.0042517113,0.,1.4235997758\C,1.1954167643,0.,2.0745853171\C,1.1 258027557,0.,3.476342741\C,2.2778006518,0.,4.233518063\C,3.5505775261, 0.,3.6275265844\C,3.5955516711,0.,2.2270753916\C,2.4430575013,0.,1.449 4761113\H,2.5298440929,0.,0.3724923698\H,4.5592778856,0.,1.7301278849\ C,4.8018092598,0.,4.3717994123\C,4.9529118422,0.,5.7118060244\C,6.2158 158539,0.,6.4353638915\C,6.1840323414,0.,7.8440036478\C,7.3437221739,0 .,8.5957363385\C,8.5713238707,0.,7.9384294282\C,8.6445822957,0.,6.5445 373969\C,7.4786380432,0.,5.8071167727\H,7.5519023618,0.,4.7280760718\H ,9.6081889613,0.,6.0567258569\N,9.7963521466,0.,8.7157283052\O,9.71277 47028,0.,9.9465389301\O,10.8742020819,0.,8.115463401\H,7.3074693826,0. ,9.6751478052\H,5.2264328338,0.,8.350289388\H,4.071473172,0.,6.3442867 853\H,5.6892657465,0.,3.7464751504\H,2.1867788223,0.,5.3123072779\H,0. 1514050737,0.,3.9491956093\H,-1.039003671,0.,-0.3028025458\H,0.4982176 382,0.8937346856,-0.3974543074\H,0.4982176382,-0.8937346856,-0.3974543 074\\Version=ES64L-G16RevC.01\State=1-A'\HF=-860.0072164\RMSD=1.044e-0 9\RMSF=9.159e-05\Dipole=-3.1446208,0.,-3.0685021\Quadrupole=-17.543204 6,4.5527099,12.9904948,0.,-16.5736843,0.\PG=CS [SG(C15H11N1O3),X(H2)]\ \@ The archive entry for this job was punched. The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 1 hours 52 minutes 37.1 seconds. Elapsed time: 0 days 1 hours 52 minutes 53.6 seconds. File lengths (MBytes): RWF= 355 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 29 20:25:42 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-1704971/237239/Gau-2855676.chk" -------------------------------------- C15H13O3N trans-Knoevenagel 1 Cs (H2O) -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0067879069,0.,-0.0067165 O,0,0.0042517113,0.,1.4235997758 C,0,1.1954167643,0.,2.0745853171 C,0,1.1258027557,0.,3.476342741 C,0,2.2778006518,0.,4.233518063 C,0,3.5505775261,0.,3.6275265844 C,0,3.5955516711,0.,2.2270753916 C,0,2.4430575013,0.,1.4494761113 H,0,2.5298440929,0.,0.3724923698 H,0,4.5592778856,0.,1.7301278849 C,0,4.8018092598,0.,4.3717994123 C,0,4.9529118422,0.,5.7118060244 C,0,6.2158158539,0.,6.4353638915 C,0,6.1840323414,0.,7.8440036478 C,0,7.3437221739,0.,8.5957363385 C,0,8.5713238707,0.,7.9384294282 C,0,8.6445822957,0.,6.5445373969 C,0,7.4786380432,0.,5.8071167727 H,0,7.5519023618,0.,4.7280760718 H,0,9.6081889613,0.,6.0567258569 N,0,9.7963521466,0.,8.7157283052 O,0,9.7127747028,0.,9.9465389301 O,0,10.8742020819,0.,8.115463401 H,0,7.3074693826,0.,9.6751478052 H,0,5.2264328338,0.,8.350289388 H,0,4.071473172,0.,6.3442867853 H,0,5.6892657465,0.,3.7464751504 H,0,2.1867788223,0.,5.3123072779 H,0,0.1514050737,0.,3.9491956093 H,0,-1.039003671,0.,-0.3028025458 H,0,0.4982176382,0.8937346856,-0.3974543074 H,0,0.4982176382,-0.8937346856,-0.3974543074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3574 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3955 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3786 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4097 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4012 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3903 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3485 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4555 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0849 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.409 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4105 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.382 calculate D2E/DX2 analytically ! ! R24 R(14,25) 1.0832 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3925 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.08 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3958 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.4508 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3796 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.08 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0815 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.2336 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2337 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7064 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.0108 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.0108 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.6008 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.6008 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.8249 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5555 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.814 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.7305 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.4555 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4727 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 118.7293 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.798 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.2243 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.4929 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 120.2828 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.2993 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.7945 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 118.9062 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.1686 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.1174 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7141 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3797 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.2195 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.4008 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 127.1792 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 114.085 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 118.7358 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 126.2434 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 119.2279 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 114.5287 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 118.5172 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 123.7401 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 117.7427 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 121.6595 calculate D2E/DX2 analytically ! ! A36 A(13,14,25) 119.1581 calculate D2E/DX2 analytically ! ! A37 A(15,14,25) 119.1824 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 118.8816 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 121.0285 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 120.09 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 121.1749 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 119.4379 calculate D2E/DX2 analytically ! ! A43 A(17,16,21) 119.3872 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.3035 calculate D2E/DX2 analytically ! ! A45 A(16,17,20) 119.8586 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 120.8379 calculate D2E/DX2 analytically ! ! A47 A(13,18,17) 121.2379 calculate D2E/DX2 analytically ! ! A48 A(13,18,19) 120.3344 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 118.4277 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 118.5111 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 118.4904 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 122.9985 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.2295 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.2295 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 0.006788 0.000000 -0.006716 2 8 0 0.004252 0.000000 1.423600 3 6 0 1.195417 0.000000 2.074585 4 6 0 1.125803 0.000000 3.476343 5 6 0 2.277801 0.000000 4.233518 6 6 0 3.550578 0.000000 3.627527 7 6 0 3.595552 0.000000 2.227075 8 6 0 2.443058 0.000000 1.449476 9 1 0 2.529844 0.000000 0.372492 10 1 0 4.559278 0.000000 1.730128 11 6 0 4.801809 0.000000 4.371799 12 6 0 4.952912 0.000000 5.711806 13 6 0 6.215816 0.000000 6.435364 14 6 0 6.184032 0.000000 7.844004 15 6 0 7.343722 0.000000 8.595736 16 6 0 8.571324 0.000000 7.938429 17 6 0 8.644582 0.000000 6.544537 18 6 0 7.478638 0.000000 5.807117 19 1 0 7.551902 0.000000 4.728076 20 1 0 9.608189 0.000000 6.056726 21 7 0 9.796352 0.000000 8.715728 22 8 0 9.712775 0.000000 9.946539 23 8 0 10.874202 0.000000 8.115463 24 1 0 7.307469 0.000000 9.675148 25 1 0 5.226433 0.000000 8.350289 26 1 0 4.071473 0.000000 6.344287 27 1 0 5.689266 0.000000 3.746475 28 1 0 2.186779 0.000000 5.312307 29 1 0 0.151405 0.000000 3.949196 30 1 0 -1.039004 0.000000 -0.302803 31 1 0 0.498218 0.893735 -0.397454 32 1 0 0.498218 -0.893735 -0.397454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430319 0.000000 3 C 2.396801 1.357445 0.000000 4 C 3.658401 2.339152 1.403485 0.000000 5 C 4.810103 3.614508 2.415066 1.378555 0.000000 6 C 5.076039 4.175371 2.821065 2.429483 1.409676 7 C 4.227180 3.680083 2.404974 2.767730 2.400475 8 C 2.838293 2.438943 1.395482 2.417302 2.788942 9 H 2.551394 2.735588 2.162826 3.406643 3.869244 10 H 4.872555 4.565328 3.381451 3.852015 3.387049 11 C 6.493353 5.631025 4.275893 3.783499 2.527794 12 C 7.560796 6.548126 5.229545 4.432162 3.056396 13 C 8.947202 7.981310 6.649872 5.887617 4.511772 14 C 9.989602 8.911300 7.627088 6.682975 5.319234 15 C 11.306317 10.261938 8.962537 8.054236 6.685246 16 C 11.682321 10.762794 9.422774 8.680208 7.303068 17 C 10.841145 10.043870 8.687378 8.120706 6.773235 18 C 9.467270 8.664968 7.308260 6.766907 5.433684 19 H 8.907694 8.239332 6.888100 6.546877 5.297239 20 H 11.355714 10.663089 9.307641 8.866186 7.553720 21 N 13.111698 12.209028 10.866502 10.130626 8.753218 22 O 13.902283 12.918820 11.597976 10.751722 9.376430 23 O 13.567258 12.764672 11.409255 10.795959 9.432265 24 H 12.125941 11.019303 9.753242 8.754324 7.410054 25 H 9.853134 8.674688 7.458790 6.369499 5.063817 26 H 7.540352 6.384000 5.148014 4.111214 2.769947 27 H 6.810066 6.141265 4.794778 4.571451 3.446056 28 H 5.748424 4.459313 3.386095 2.120480 1.082622 29 H 3.958555 2.529879 2.145722 1.083070 2.145320 30 H 1.086898 2.017138 3.262608 4.355264 5.619555 31 H 1.092218 2.087822 2.719527 4.024789 5.040990 32 H 1.092218 2.087822 2.719527 4.024789 5.040990 6 7 8 9 10 6 C 0.000000 7 C 1.401173 0.000000 8 C 2.443462 1.390289 0.000000 9 H 3.411326 2.138974 1.080475 0.000000 10 H 2.148860 1.084309 2.134749 2.441675 0.000000 11 C 1.455858 2.460670 3.755487 4.599596 2.652782 12 C 2.512123 3.739756 4.946395 5.863406 4.001088 13 C 3.871362 4.957366 6.252422 7.095407 4.988323 14 C 4.971294 6.184668 7.408433 8.317245 6.326081 15 C 6.250684 7.389765 8.665192 9.528650 7.408759 16 C 6.617536 7.574818 8.925366 9.682091 7.391855 17 C 5.870080 6.643281 8.026117 8.688162 6.314131 18 C 4.492246 5.281577 6.659287 7.350218 5.014429 19 H 4.149917 4.680568 6.070380 6.647720 4.235976 20 H 6.526535 7.128677 8.518560 9.078187 6.649132 21 N 8.056022 8.975107 10.337764 11.063983 8.730725 22 O 8.826244 9.849393 11.182525 11.968996 9.698863 23 O 8.589357 9.362257 10.748004 11.383405 8.980578 24 H 7.119548 8.321786 9.556368 10.457777 8.406896 25 H 5.011285 6.336681 7.440995 8.421213 6.653693 26 H 2.766246 4.144627 5.158576 6.167572 4.639872 27 H 2.141993 2.586931 3.976691 4.622305 2.311391 28 H 2.167587 3.391651 3.871323 4.951713 4.296599 29 H 3.414359 3.850694 3.391205 4.295321 4.934937 30 H 6.042495 5.280093 3.898106 3.632175 5.955969 31 H 5.129925 4.156970 2.827068 2.349273 4.670929 32 H 5.129925 4.156970 2.827068 2.349273 4.670929 11 12 13 14 15 11 C 0.000000 12 C 1.348499 0.000000 13 C 2.501542 1.455494 0.000000 14 C 3.737211 2.462098 1.408998 0.000000 15 C 4.929804 3.746068 2.437085 1.382021 0.000000 16 C 5.189421 4.248618 2.794213 2.389158 1.392501 17 C 4.414487 3.784425 2.431219 2.782610 2.428920 18 C 3.037359 2.527524 1.410466 2.413485 2.791881 19 H 2.773075 2.778934 2.167939 3.402951 3.873259 20 H 5.093158 4.668038 3.413438 3.862539 3.402115 21 N 6.619303 5.699339 4.245033 3.716014 2.455563 22 O 7.429354 6.370970 4.955509 4.107636 2.727101 23 O 7.133651 6.390559 4.952100 4.698019 3.562997 24 H 5.865478 4.609991 3.418758 2.148302 1.080020 25 H 4.001086 2.652623 2.155416 1.083200 2.131469 26 H 2.103354 1.084881 2.146276 2.590764 3.971982 27 H 1.085638 2.098748 2.739959 4.127291 5.123725 28 H 2.779018 2.794833 4.182630 4.731545 6.113507 29 H 4.669567 5.114808 6.554244 7.180677 8.562696 30 H 7.481109 8.489910 9.901277 10.887732 12.225142 31 H 6.485788 7.613549 8.954166 10.052307 11.337424 32 H 6.485788 7.613549 8.954166 10.052307 11.337424 16 17 18 19 20 16 C 0.000000 17 C 1.395816 0.000000 18 C 2.395090 1.379571 0.000000 19 H 3.368321 2.119783 1.081525 0.000000 20 H 2.148464 1.080045 2.144130 2.448188 0.000000 21 N 1.450823 2.457772 3.719115 4.575907 2.665652 22 O 2.309851 3.565761 4.703848 5.648161 3.891219 23 O 2.309673 2.727455 4.105888 4.744688 2.416855 24 H 2.147910 3.404202 3.871816 4.953107 4.287924 25 H 3.370152 3.865810 3.397080 4.304444 4.945727 26 H 4.773882 4.577491 3.449250 3.837385 5.544178 27 H 5.087115 4.069773 2.729120 2.105459 4.549200 28 H 6.903545 6.574315 5.314942 5.396840 7.458652 29 H 9.317136 8.880870 7.559115 7.441372 9.688779 30 H 12.660028 11.859928 10.482430 9.955572 12.401867 31 H 11.638761 10.740264 9.381990 8.764947 11.200303 32 H 11.638761 10.740264 9.381990 8.764947 11.200303 21 22 23 24 25 21 N 0.000000 22 O 1.233645 0.000000 23 O 1.233725 2.168352 0.000000 24 H 2.667400 2.420567 3.892839 0.000000 25 H 4.584507 4.761856 5.652649 2.466974 0.000000 26 H 6.196610 6.693318 7.029523 4.643954 2.314731 27 H 6.446831 7.391171 6.780238 6.145547 4.627021 28 H 8.335999 8.838366 9.128472 6.727247 4.297538 29 H 10.758477 11.286626 11.503746 9.164921 6.717554 30 H 14.097476 14.854284 14.587381 13.008578 10.683244 31 H 13.050064 13.881823 13.451007 12.191062 9.983877 32 H 13.050064 13.881823 13.451007 12.191062 9.983877 26 27 28 29 30 26 H 0.000000 27 H 3.060372 0.000000 28 H 2.148733 3.836567 0.000000 29 H 4.593843 5.541570 2.449657 0.000000 30 H 8.384555 7.852787 6.475734 4.415491 0.000000 31 H 7.682317 6.702081 6.020912 4.451113 1.780666 32 H 7.682317 6.702081 6.020912 4.451113 1.780666 31 32 31 H 0.000000 32 H 1.787469 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 6.630036 -3.018512 0.000000 2 8 0 6.133548 -1.677129 0.000000 3 6 0 4.790132 -1.482477 0.000000 4 6 0 4.366469 -0.144463 0.000000 5 6 0 3.022724 0.163371 0.000000 6 6 0 2.041229 -0.848486 0.000000 7 6 0 2.487528 -2.176681 0.000000 8 6 0 3.838862 -2.503484 0.000000 9 1 0 4.133156 -3.543108 0.000000 10 1 0 1.757645 -2.978551 0.000000 11 6 0 0.608981 -0.587354 0.000000 12 6 0 0.000000 0.615805 0.000000 13 6 0 -1.435962 0.853451 0.000000 14 6 0 -1.897480 2.184720 0.000000 15 6 0 -3.246536 2.484771 0.000000 16 6 0 -4.167794 1.440577 0.000000 17 6 0 -3.750291 0.108664 0.000000 18 6 0 -2.400365 -0.175792 0.000000 19 1 0 -2.092681 -1.212628 0.000000 20 1 0 -4.483248 -0.684602 0.000000 21 7 0 -5.587003 1.741800 0.000000 22 8 0 -5.937956 2.924471 0.000000 23 8 0 -6.387808 0.803296 0.000000 24 1 0 -3.589036 3.509044 0.000000 25 1 0 -1.176595 2.993205 0.000000 26 1 0 0.605492 1.515997 0.000000 27 1 0 -0.004646 -1.482938 0.000000 28 1 0 2.731770 1.206164 0.000000 29 1 0 5.114758 0.638547 0.000000 30 1 0 7.713426 -2.931254 0.000000 31 1 0 6.305748 -3.556115 0.893735 32 1 0 6.305748 -3.556115 -0.893735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0877067 0.0989619 0.0945401 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 1219.7417188708 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.09D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.29D-07 NBFU= 417 169 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237239/Gau-2855676.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= 20420643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2249 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1718 298. Error on total polarization charges = 0.01939 SCF Done: E(RB3LYP) = -860.007216369 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 0.15438453D+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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) 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= 1.18D+03 2.98D+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= 1.22D+02 4.56D+00. 96 vectors produced by pass 2 Test12= 3.62D-14 1.04D-09 XBig12= 1.66D+00 2.12D-01. 96 vectors produced by pass 3 Test12= 3.62D-14 1.04D-09 XBig12= 8.66D-03 1.46D-02. 96 vectors produced by pass 4 Test12= 3.62D-14 1.04D-09 XBig12= 2.57D-05 5.06D-04. 92 vectors produced by pass 5 Test12= 3.62D-14 1.04D-09 XBig12= 5.40D-08 2.81D-05. 44 vectors produced by pass 6 Test12= 3.62D-14 1.04D-09 XBig12= 9.98D-11 1.05D-06. 3 vectors produced by pass 7 Test12= 3.62D-14 1.04D-09 XBig12= 1.43D-13 4.34D-08. 1 vectors produced by pass 8 Test12= 3.62D-14 1.04D-09 XBig12= 1.52D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 620 with 96 vectors. Isotropic polarizability for W= 0.000000 395.38 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 -- -19.16897 -19.16738 -19.16729 -14.56173 -10.24874 Alpha occ. eigenvalues -- -10.23937 -10.22500 -10.21348 -10.20353 -10.20337 Alpha occ. eigenvalues -- -10.19511 -10.19507 -10.19452 -10.19159 -10.18838 Alpha occ. eigenvalues -- -10.18773 -10.18655 -10.18253 -10.18211 -1.23945 Alpha occ. eigenvalues -- -1.08145 -1.06427 -0.90004 -0.87550 -0.83739 Alpha occ. eigenvalues -- -0.80114 -0.77785 -0.76869 -0.75689 -0.72196 Alpha occ. eigenvalues -- -0.69132 -0.64276 -0.62873 -0.62619 -0.60033 Alpha occ. eigenvalues -- -0.57586 -0.57082 -0.54722 -0.54666 -0.53302 Alpha occ. eigenvalues -- -0.51784 -0.50310 -0.48455 -0.47859 -0.47238 Alpha occ. eigenvalues -- -0.46454 -0.45939 -0.44851 -0.43687 -0.42773 Alpha occ. eigenvalues -- -0.40629 -0.40597 -0.40508 -0.39717 -0.37380 Alpha occ. eigenvalues -- -0.37303 -0.36045 -0.35589 -0.34085 -0.33186 Alpha occ. eigenvalues -- -0.33112 -0.32227 -0.30957 -0.28366 -0.27414 Alpha occ. eigenvalues -- -0.27116 -0.21701 Alpha virt. eigenvalues -- -0.11411 -0.05899 -0.03453 -0.02674 -0.00147 Alpha virt. eigenvalues -- 0.00236 0.00849 0.01401 0.02212 0.02535 Alpha virt. eigenvalues -- 0.03655 0.03810 0.03923 0.04095 0.04547 Alpha virt. eigenvalues -- 0.04849 0.05374 0.05996 0.06178 0.06901 Alpha virt. eigenvalues -- 0.07602 0.07940 0.08496 0.08834 0.08918 Alpha virt. eigenvalues -- 0.09164 0.10488 0.10874 0.11402 0.11925 Alpha virt. eigenvalues -- 0.11970 0.12376 0.13045 0.13163 0.13439 Alpha virt. eigenvalues -- 0.13863 0.13894 0.14219 0.14443 0.14661 Alpha virt. eigenvalues -- 0.15422 0.15525 0.15630 0.15673 0.16159 Alpha virt. eigenvalues -- 0.16949 0.17156 0.17811 0.18215 0.18345 Alpha virt. eigenvalues -- 0.18487 0.18770 0.19267 0.19563 0.19947 Alpha virt. eigenvalues -- 0.20065 0.20309 0.20639 0.20872 0.21034 Alpha virt. eigenvalues -- 0.21266 0.21651 0.22400 0.22609 0.22670 Alpha virt. eigenvalues -- 0.22877 0.23074 0.23722 0.24009 0.24144 Alpha virt. eigenvalues -- 0.24425 0.25112 0.25652 0.25965 0.26653 Alpha virt. eigenvalues -- 0.27486 0.27877 0.28028 0.28214 0.28309 Alpha virt. eigenvalues -- 0.28587 0.29455 0.29508 0.30265 0.30733 Alpha virt. eigenvalues -- 0.31077 0.31363 0.32452 0.32865 0.33403 Alpha virt. eigenvalues -- 0.33750 0.33932 0.34430 0.35137 0.35477 Alpha virt. eigenvalues -- 0.36383 0.37186 0.38734 0.39124 0.40215 Alpha virt. eigenvalues -- 0.40678 0.41422 0.41979 0.42483 0.43883 Alpha virt. eigenvalues -- 0.44529 0.45348 0.46362 0.47057 0.47521 Alpha virt. eigenvalues -- 0.47678 0.48152 0.48615 0.49683 0.50104 Alpha virt. eigenvalues -- 0.50791 0.51176 0.51633 0.51846 0.52044 Alpha virt. eigenvalues -- 0.52147 0.52321 0.52782 0.53853 0.54033 Alpha virt. eigenvalues -- 0.54390 0.55236 0.55365 0.56544 0.56670 Alpha virt. eigenvalues -- 0.57148 0.57660 0.59016 0.59040 0.59687 Alpha virt. eigenvalues -- 0.60152 0.61104 0.61307 0.62098 0.62133 Alpha virt. eigenvalues -- 0.62705 0.62876 0.62919 0.64498 0.65206 Alpha virt. eigenvalues -- 0.65745 0.66002 0.66270 0.67676 0.68210 Alpha virt. eigenvalues -- 0.68487 0.68706 0.69199 0.69893 0.69981 Alpha virt. eigenvalues -- 0.70293 0.70536 0.72738 0.73628 0.74356 Alpha virt. eigenvalues -- 0.74433 0.75181 0.75309 0.76134 0.76570 Alpha virt. eigenvalues -- 0.77188 0.77690 0.78536 0.78652 0.80117 Alpha virt. eigenvalues -- 0.80897 0.81618 0.81951 0.82210 0.82756 Alpha virt. eigenvalues -- 0.83038 0.83092 0.83633 0.84010 0.84743 Alpha virt. eigenvalues -- 0.84917 0.85671 0.85945 0.86267 0.86360 Alpha virt. eigenvalues -- 0.87910 0.88619 0.89814 0.90550 0.90733 Alpha virt. eigenvalues -- 0.91087 0.93882 0.95693 0.96411 0.97650 Alpha virt. eigenvalues -- 0.99666 1.00183 1.00560 1.00998 1.01660 Alpha virt. eigenvalues -- 1.03658 1.05124 1.05141 1.06480 1.06572 Alpha virt. eigenvalues -- 1.07108 1.07885 1.08962 1.09556 1.11281 Alpha virt. eigenvalues -- 1.11638 1.11671 1.13726 1.14408 1.15274 Alpha virt. eigenvalues -- 1.15598 1.15821 1.16177 1.17261 1.17724 Alpha virt. eigenvalues -- 1.18510 1.20190 1.20387 1.20432 1.21301 Alpha virt. eigenvalues -- 1.21673 1.23129 1.23705 1.23838 1.24902 Alpha virt. eigenvalues -- 1.26388 1.28352 1.28761 1.28770 1.29750 Alpha virt. eigenvalues -- 1.32091 1.32180 1.32706 1.33673 1.34597 Alpha virt. eigenvalues -- 1.34875 1.35255 1.36244 1.37732 1.38130 Alpha virt. eigenvalues -- 1.38371 1.38762 1.39371 1.41590 1.42817 Alpha virt. eigenvalues -- 1.43449 1.43929 1.48524 1.49378 1.50894 Alpha virt. eigenvalues -- 1.51109 1.51972 1.52802 1.54747 1.55899 Alpha virt. eigenvalues -- 1.59801 1.61036 1.61546 1.62178 1.62742 Alpha virt. eigenvalues -- 1.64447 1.64494 1.65698 1.67359 1.67854 Alpha virt. eigenvalues -- 1.69034 1.70872 1.71261 1.73476 1.74639 Alpha virt. eigenvalues -- 1.75727 1.76823 1.77255 1.77510 1.77850 Alpha virt. eigenvalues -- 1.80119 1.80548 1.82943 1.84235 1.84241 Alpha virt. eigenvalues -- 1.85018 1.85109 1.86603 1.88924 1.89492 Alpha virt. eigenvalues -- 1.90490 1.92347 1.93835 1.95829 1.97259 Alpha virt. eigenvalues -- 1.98953 2.01661 2.02832 2.04366 2.06726 Alpha virt. eigenvalues -- 2.13608 2.16637 2.18147 2.18413 2.19345 Alpha virt. eigenvalues -- 2.22298 2.24235 2.25351 2.25385 2.28566 Alpha virt. eigenvalues -- 2.31962 2.32787 2.34331 2.35897 2.38327 Alpha virt. eigenvalues -- 2.39184 2.40490 2.46345 2.49380 2.51094 Alpha virt. eigenvalues -- 2.52420 2.54436 2.58199 2.58764 2.61775 Alpha virt. eigenvalues -- 2.61976 2.62184 2.62294 2.63309 2.64893 Alpha virt. eigenvalues -- 2.66390 2.69523 2.70533 2.71528 2.74555 Alpha virt. eigenvalues -- 2.74615 2.76107 2.76678 2.76911 2.78090 Alpha virt. eigenvalues -- 2.78984 2.79906 2.81027 2.81814 2.82070 Alpha virt. eigenvalues -- 2.83725 2.83955 2.85350 2.85744 2.85942 Alpha virt. eigenvalues -- 2.86869 2.88181 2.94211 2.95632 2.96588 Alpha virt. eigenvalues -- 2.97837 3.03942 3.04212 3.05405 3.07304 Alpha virt. eigenvalues -- 3.07711 3.07926 3.09414 3.09540 3.10525 Alpha virt. eigenvalues -- 3.11916 3.12583 3.12939 3.14011 3.14499 Alpha virt. eigenvalues -- 3.17616 3.18149 3.20858 3.20966 3.22690 Alpha virt. eigenvalues -- 3.25613 3.26619 3.27428 3.28360 3.29314 Alpha virt. eigenvalues -- 3.29888 3.31157 3.33221 3.33354 3.34243 Alpha virt. eigenvalues -- 3.34288 3.34899 3.35074 3.36868 3.37265 Alpha virt. eigenvalues -- 3.38934 3.41453 3.41831 3.43294 3.44456 Alpha virt. eigenvalues -- 3.46529 3.46784 3.48625 3.48971 3.50660 Alpha virt. eigenvalues -- 3.51906 3.53392 3.54398 3.55660 3.56192 Alpha virt. eigenvalues -- 3.57108 3.57489 3.57907 3.58351 3.58945 Alpha virt. eigenvalues -- 3.59389 3.60786 3.61106 3.61896 3.61967 Alpha virt. eigenvalues -- 3.63084 3.65035 3.66563 3.66686 3.68956 Alpha virt. eigenvalues -- 3.69126 3.71414 3.72335 3.73057 3.74946 Alpha virt. eigenvalues -- 3.75838 3.77542 3.78274 3.78772 3.79618 Alpha virt. eigenvalues -- 3.80462 3.80968 3.83952 3.85111 3.85360 Alpha virt. eigenvalues -- 3.88421 3.89729 3.92641 3.93228 3.94835 Alpha virt. eigenvalues -- 3.96065 3.96673 3.99137 4.00302 4.02340 Alpha virt. eigenvalues -- 4.05011 4.09459 4.09908 4.11303 4.14903 Alpha virt. eigenvalues -- 4.17431 4.18744 4.21210 4.22567 4.25198 Alpha virt. eigenvalues -- 4.29073 4.33886 4.41006 4.47705 4.55072 Alpha virt. eigenvalues -- 4.55942 4.62311 4.65259 4.68760 4.75875 Alpha virt. eigenvalues -- 4.79513 4.81159 4.81851 4.83386 4.88468 Alpha virt. eigenvalues -- 5.00069 5.01292 5.02592 5.03879 5.06382 Alpha virt. eigenvalues -- 5.10393 5.23945 5.25888 5.29261 5.49141 Alpha virt. eigenvalues -- 5.49768 5.51788 5.89345 5.98903 6.31692 Alpha virt. eigenvalues -- 6.71707 6.73238 6.80383 6.83795 6.91142 Alpha virt. eigenvalues -- 6.94905 6.97213 7.02573 7.04183 7.07223 Alpha virt. eigenvalues -- 7.15676 7.25364 7.28713 7.43854 7.51072 Alpha virt. eigenvalues -- 23.68014 23.73239 23.91267 23.97022 23.99675 Alpha virt. eigenvalues -- 24.03356 24.04501 24.05758 24.07777 24.10653 Alpha virt. eigenvalues -- 24.14045 24.16531 24.17390 24.19578 24.26218 Alpha virt. eigenvalues -- 35.55143 49.93735 50.04052 50.05347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879990 0.196859 -0.052858 0.144470 0.034187 -0.009822 2 O 0.196859 8.458277 0.399480 -0.560075 -0.044337 -0.027780 3 C -0.052858 0.399480 6.083610 0.190813 -0.014000 -0.567785 4 C 0.144470 -0.560075 0.190813 7.092883 0.003177 0.254041 5 C 0.034187 -0.044337 -0.014000 0.003177 6.912953 -0.212771 6 C -0.009822 -0.027780 -0.567785 0.254041 -0.212771 5.599156 7 C -0.071934 0.002208 -0.109174 -0.010553 -0.895711 0.959211 8 C -0.189028 0.151495 0.159551 -0.916659 -0.238715 -0.256730 9 H -0.001884 -0.007220 -0.128917 -0.000907 -0.010022 0.025797 10 H 0.000300 -0.000390 0.003055 -0.009775 0.020187 -0.053902 11 C 0.003738 0.006884 -0.074077 -0.142208 0.167417 0.287146 12 C 0.000151 0.000403 -0.037770 -0.114926 0.270104 -0.224279 13 C 0.000520 0.000244 -0.005906 0.026731 0.085714 -0.205603 14 C 0.000099 0.000039 -0.002165 -0.000838 0.059366 -0.340838 15 C 0.000002 -0.000002 0.001078 -0.003017 -0.034429 0.071018 16 C 0.000005 0.000001 0.000404 0.001927 0.007993 -0.014191 17 C -0.000017 -0.000005 -0.002753 0.008043 -0.052738 0.069809 18 C -0.000061 -0.000028 0.002897 -0.012475 -0.030006 0.126910 19 H 0.000000 0.000000 -0.000004 -0.000357 -0.000871 -0.001007 20 H 0.000000 0.000000 0.000001 0.000001 0.000056 0.000186 21 N -0.000000 -0.000000 -0.000001 -0.000002 -0.000000 0.000312 22 O -0.000000 -0.000000 -0.000000 -0.000002 -0.000057 0.000036 23 O -0.000000 0.000000 -0.000000 -0.000002 -0.000043 -0.000025 24 H -0.000000 0.000000 -0.000001 0.000001 -0.000041 -0.000028 25 H -0.000000 0.000000 -0.000022 -0.000244 0.000702 -0.002958 26 H 0.000008 -0.000002 0.002699 -0.005278 0.021745 -0.018605 27 H 0.000025 -0.000007 0.003601 -0.006950 -0.003470 -0.081168 28 H -0.000049 -0.000656 0.004773 -0.049334 0.444375 -0.078272 29 H -0.001278 0.008403 -0.095344 0.427158 -0.033172 0.027367 30 H 0.406988 -0.044859 0.012489 -0.004527 -0.001226 -0.000672 31 H 0.413585 -0.032043 -0.028654 0.010379 -0.002085 0.000713 32 H 0.413585 -0.032043 -0.028654 0.010379 -0.002085 0.000713 7 8 9 10 11 12 1 C -0.071934 -0.189028 -0.001884 0.000300 0.003738 0.000151 2 O 0.002208 0.151495 -0.007220 -0.000390 0.006884 0.000403 3 C -0.109174 0.159551 -0.128917 0.003055 -0.074077 -0.037770 4 C -0.010553 -0.916659 -0.000907 -0.009775 -0.142208 -0.114926 5 C -0.895711 -0.238715 -0.010022 0.020187 0.167417 0.270104 6 C 0.959211 -0.256730 0.025797 -0.053902 0.287146 -0.224279 7 C 7.471033 -0.246641 0.033640 0.418854 -0.496774 -0.327255 8 C -0.246641 6.755696 0.434444 -0.032308 0.191910 0.027732 9 H 0.033640 0.434444 0.544003 -0.005872 0.003164 -0.000708 10 H 0.418854 -0.032308 -0.005872 0.551163 -0.011716 0.003843 11 C -0.496774 0.191910 0.003164 -0.011716 5.412842 0.932534 12 C -0.327255 0.027732 -0.000708 0.003843 0.932534 5.435741 13 C -0.363983 0.147716 -0.000062 -0.002227 -0.230511 0.325328 14 C -0.130615 0.071313 -0.000028 -0.000270 -0.628050 -0.665893 15 C 0.036967 0.001729 -0.000000 -0.000022 0.147695 0.127795 16 C -0.011751 0.001368 -0.000001 -0.000000 -0.230926 -0.280633 17 C 0.035259 -0.014173 0.000008 -0.000277 -0.033895 -0.083115 18 C 0.087414 -0.077728 -0.000016 0.000931 0.249345 0.260422 19 H -0.000185 0.000477 0.000000 -0.000054 0.002863 -0.006748 20 H 0.000028 -0.000006 -0.000000 0.000000 0.003548 0.003581 21 N 0.000083 -0.000017 0.000000 -0.000000 0.001739 0.007820 22 O 0.000018 -0.000000 0.000000 -0.000000 0.001805 0.001289 23 O 0.000038 0.000002 -0.000000 -0.000000 0.001933 -0.000982 24 H -0.000011 0.000001 0.000000 0.000000 -0.000401 0.003985 25 H -0.000134 -0.000012 0.000000 -0.000000 0.004582 -0.018025 26 H 0.003964 -0.000122 -0.000000 0.000069 -0.026287 0.392791 27 H 0.018961 0.014632 -0.000059 0.007320 0.386044 -0.027819 28 H -0.005737 0.003591 0.000102 -0.000450 -0.002624 0.011894 29 H -0.004877 0.019339 -0.000312 0.000088 0.002615 0.002724 30 H 0.000998 0.002207 0.000254 -0.000002 -0.000023 -0.000009 31 H 0.008210 0.007137 -0.001300 0.000039 -0.000320 -0.000019 32 H 0.008210 0.007137 -0.001300 0.000039 -0.000320 -0.000019 13 14 15 16 17 18 1 C 0.000520 0.000099 0.000002 0.000005 -0.000017 -0.000061 2 O 0.000244 0.000039 -0.000002 0.000001 -0.000005 -0.000028 3 C -0.005906 -0.002165 0.001078 0.000404 -0.002753 0.002897 4 C 0.026731 -0.000838 -0.003017 0.001927 0.008043 -0.012475 5 C 0.085714 0.059366 -0.034429 0.007993 -0.052738 -0.030006 6 C -0.205603 -0.340838 0.071018 -0.014191 0.069809 0.126910 7 C -0.363983 -0.130615 0.036967 -0.011751 0.035259 0.087414 8 C 0.147716 0.071313 0.001729 0.001368 -0.014173 -0.077728 9 H -0.000062 -0.000028 -0.000000 -0.000001 0.000008 -0.000016 10 H -0.002227 -0.000270 -0.000022 -0.000000 -0.000277 0.000931 11 C -0.230511 -0.628050 0.147695 -0.230926 -0.033895 0.249345 12 C 0.325328 -0.665893 0.127795 -0.280633 -0.083115 0.260422 13 C 6.641359 0.453377 -0.075734 -1.672450 -0.429647 0.485668 14 C 0.453377 9.226632 0.014234 0.022746 -0.501577 -1.576261 15 C -0.075734 0.014234 8.394735 -0.467398 -2.028605 -0.567057 16 C -1.672450 0.022746 -0.467398 10.032786 0.426266 -1.423800 17 C -0.429647 -0.501577 -2.028605 0.426266 7.736261 0.802223 18 C 0.485668 -1.576261 -0.567057 -1.423800 0.802223 7.679540 19 H -0.064094 0.003663 0.005189 0.011013 -0.045202 0.428872 20 H 0.028090 -0.005885 -0.004240 -0.110237 0.440361 -0.000449 21 N -0.051616 0.065410 -0.087522 0.111386 -0.046491 -0.012549 22 O 0.072337 0.025931 0.263607 -0.496174 0.030373 0.048454 23 O 0.056531 0.010693 0.048708 -0.482399 0.210933 0.100673 24 H 0.011930 0.005454 0.445608 -0.097992 -0.007461 -0.006221 25 H -0.076676 0.426795 -0.021520 0.023295 0.001895 0.002854 26 H -0.078246 0.005449 0.015928 0.002602 -0.006586 -0.002244 27 H -0.015541 0.004008 0.001358 0.000503 -0.006739 0.015723 28 H 0.002070 0.001485 0.000130 0.000002 -0.000312 -0.001307 29 H 0.000113 0.000001 -0.000009 0.000000 0.000001 0.000004 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 0.000001 32 H -0.000006 -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 -0.000004 0.000001 -0.000001 -0.000000 -0.000000 -0.000001 4 C -0.000357 0.000001 -0.000002 -0.000002 -0.000002 0.000001 5 C -0.000871 0.000056 -0.000000 -0.000057 -0.000043 -0.000041 6 C -0.001007 0.000186 0.000312 0.000036 -0.000025 -0.000028 7 C -0.000185 0.000028 0.000083 0.000018 0.000038 -0.000011 8 C 0.000477 -0.000006 -0.000017 -0.000000 0.000002 0.000001 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000054 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.002863 0.003548 0.001739 0.001805 0.001933 -0.000401 12 C -0.006748 0.003581 0.007820 0.001289 -0.000982 0.003985 13 C -0.064094 0.028090 -0.051616 0.072337 0.056531 0.011930 14 C 0.003663 -0.005885 0.065410 0.025931 0.010693 0.005454 15 C 0.005189 -0.004240 -0.087522 0.263607 0.048708 0.445608 16 C 0.011013 -0.110237 0.111386 -0.496174 -0.482399 -0.097992 17 C -0.045202 0.440361 -0.046491 0.030373 0.210933 -0.007461 18 C 0.428872 -0.000449 -0.012549 0.048454 0.100673 -0.006221 19 H 0.550635 -0.005360 -0.000298 0.000049 0.000101 0.000084 20 H -0.005360 0.513064 -0.009139 0.000045 0.002693 -0.000282 21 N -0.000298 -0.009139 6.224022 0.418596 0.420223 -0.009202 22 O 0.000049 0.000045 0.418596 7.916411 -0.070980 0.001969 23 O 0.000101 0.002693 0.420223 -0.070980 7.912899 -0.000056 24 H 0.000084 -0.000282 -0.009202 0.001969 -0.000056 0.513083 25 H -0.000379 0.000074 -0.000316 0.000120 0.000052 -0.005315 26 H -0.000244 0.000025 -0.000037 0.000002 0.000000 -0.000062 27 H 0.003923 0.000038 -0.000020 0.000000 0.000001 0.000000 28 H 0.000014 -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 0.000008 0.000025 -0.000049 -0.001278 0.406988 2 O 0.000000 -0.000002 -0.000007 -0.000656 0.008403 -0.044859 3 C -0.000022 0.002699 0.003601 0.004773 -0.095344 0.012489 4 C -0.000244 -0.005278 -0.006950 -0.049334 0.427158 -0.004527 5 C 0.000702 0.021745 -0.003470 0.444375 -0.033172 -0.001226 6 C -0.002958 -0.018605 -0.081168 -0.078272 0.027367 -0.000672 7 C -0.000134 0.003964 0.018961 -0.005737 -0.004877 0.000998 8 C -0.000012 -0.000122 0.014632 0.003591 0.019339 0.002207 9 H 0.000000 -0.000000 -0.000059 0.000102 -0.000312 0.000254 10 H -0.000000 0.000069 0.007320 -0.000450 0.000088 -0.000002 11 C 0.004582 -0.026287 0.386044 -0.002624 0.002615 -0.000023 12 C -0.018025 0.392791 -0.027819 0.011894 0.002724 -0.000009 13 C -0.076676 -0.078246 -0.015541 0.002070 0.000113 0.000000 14 C 0.426795 0.005449 0.004008 0.001485 0.000001 0.000000 15 C -0.021520 0.015928 0.001358 0.000130 -0.000009 0.000000 16 C 0.023295 0.002602 0.000503 0.000002 0.000000 -0.000000 17 C 0.001895 -0.006586 -0.006739 -0.000312 0.000001 -0.000000 18 C 0.002854 -0.002244 0.015723 -0.001307 0.000004 -0.000000 19 H -0.000379 -0.000244 0.003923 0.000014 -0.000000 0.000000 20 H 0.000074 0.000025 0.000038 -0.000000 0.000000 0.000000 21 N -0.000316 -0.000037 -0.000020 0.000000 -0.000000 -0.000000 22 O 0.000120 0.000002 0.000000 0.000000 -0.000000 -0.000000 23 O 0.000052 0.000000 0.000001 0.000000 -0.000000 0.000000 24 H -0.005315 -0.000062 0.000000 0.000000 0.000000 0.000000 25 H 0.539409 0.007018 0.000071 -0.000041 0.000000 0.000000 26 H 0.007018 0.566471 0.007834 0.003397 0.000037 -0.000000 27 H 0.000071 0.007834 0.567729 -0.000228 0.000024 -0.000000 28 H -0.000041 0.003397 -0.000228 0.561655 -0.006135 -0.000000 29 H 0.000000 0.000037 0.000024 -0.006135 0.543315 -0.000040 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000040 0.527406 31 H -0.000000 0.000000 0.000000 -0.000002 0.000081 -0.024782 32 H -0.000000 0.000000 0.000000 -0.000002 0.000081 -0.024782 31 32 1 C 0.413585 0.413585 2 O -0.032043 -0.032043 3 C -0.028654 -0.028654 4 C 0.010379 0.010379 5 C -0.002085 -0.002085 6 C 0.000713 0.000713 7 C 0.008210 0.008210 8 C 0.007137 0.007137 9 H -0.001300 -0.001300 10 H 0.000039 0.000039 11 C -0.000320 -0.000320 12 C -0.000019 -0.000019 13 C -0.000006 -0.000006 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 0.000081 0.000081 30 H -0.024782 -0.024782 31 H 0.542717 -0.043962 32 H -0.043962 0.542717 Mulliken charges: 1 1 C -0.167583 2 O -0.474846 3 C 0.283632 4 C -0.331872 5 C -0.452195 6 C 0.674024 7 C -0.409761 8 C -0.025337 9 H 0.117194 10 H 0.111378 11 C 0.070329 12 C -0.019938 13 C 0.934577 14 C -0.544273 15 C -0.286225 16 C 0.645656 17 C -0.501841 18 C -0.581732 19 H 0.117919 20 H 0.143807 21 N -0.032381 22 O -0.213829 23 O -0.210993 24 H 0.144958 25 H 0.118775 26 H 0.107674 27 H 0.110205 28 H 0.111660 29 H 0.109817 30 H 0.150581 31 H 0.150311 32 H 0.150311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283620 2 O -0.474846 3 C 0.283632 4 C -0.222056 5 C -0.340536 6 C 0.674024 7 C -0.298383 8 C 0.091857 11 C 0.180534 12 C 0.087736 13 C 0.934577 14 C -0.425499 15 C -0.141267 16 C 0.645656 17 C -0.358033 18 C -0.463813 21 N -0.032381 22 O -0.213829 23 O -0.210993 APT charges: 1 1 C 0.723144 2 O -1.629846 3 C 1.217104 4 C -0.428697 5 C 0.211655 6 C -0.588344 7 C 0.316010 8 C -0.444364 9 H 0.064342 10 H 0.060460 11 C 0.874476 12 C -0.888033 13 C 1.067755 14 C -0.585176 15 C 0.400899 16 C -1.006258 17 C 0.360841 18 C -0.479665 19 H 0.068856 20 H 0.113415 21 N 2.775781 22 O -1.285128 23 O -1.210370 24 H 0.115847 25 H 0.063706 26 H 0.026570 27 H 0.043289 28 H 0.069485 29 H 0.057053 30 H -0.013427 31 H -0.035689 32 H -0.035689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.638338 2 O -1.629846 3 C 1.217104 4 C -0.371644 5 C 0.281140 6 C -0.588344 7 C 0.376470 8 C -0.380022 11 C 0.917765 12 C -0.861463 13 C 1.067755 14 C -0.521470 15 C 0.516746 16 C -1.006258 17 C 0.474256 18 C -0.410809 21 N 2.775781 22 O -1.285128 23 O -1.210370 Electronic spatial extent (au): = 10388.7233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.2112 Y= -4.5219 Z= 0.0000 Tot= 11.1676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.9134 YY= -94.6890 ZZ= -115.6159 XY= 3.4441 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1739 YY= 27.0504 ZZ= 6.1235 XY= 3.4441 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 558.2665 YYY= -53.5874 ZZZ= 0.0000 XYY= 114.6477 XXY= -231.0179 XXZ= 0.0000 XZZ= -14.7743 YZZ= 2.6873 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13610.2368 YYYY= -1963.9463 ZZZZ= -135.2745 XXXY= 2052.4731 XXXZ= 0.0000 YYYX= 1760.7255 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -2095.9069 XXZZ= -1937.6239 YYZZ= -391.0064 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 632.6454 N-N= 1.219741718871D+03 E-N=-4.443986607392D+03 KE= 8.565622505785D+02 Symmetry A' KE= 8.259515047984D+02 Symmetry A" KE= 3.061074578010D+01 Exact polarizability: 699.798 -162.400 339.733 -0.000 0.000 146.604 Approx polarizability: 711.906 -142.429 411.228 0.000 0.000 171.651 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 --- -0.0010 -0.0007 0.0008 1.4446 2.8351 4.3825 Low frequencies --- 21.0458 31.0405 49.3265 Diagonal vibrational polarizability: 156.6471455 39.2738393 100.1881046 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 20.8368 31.0393 49.3257 Red. masses -- 4.2857 6.3096 6.0275 Frc consts -- 0.0011 0.0036 0.0086 IR Inten -- 0.0590 1.3298 0.9225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.18 0.00 0.00 0.19 0.14 0.21 0.00 2 8 0.00 -0.00 0.01 0.00 0.00 0.21 0.03 0.17 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.08 0.01 0.06 -0.00 4 6 0.00 -0.00 -0.17 -0.00 0.00 0.13 -0.08 0.03 -0.00 5 6 0.00 0.00 -0.19 -0.00 -0.00 0.03 -0.10 -0.07 -0.00 6 6 0.00 0.00 -0.05 -0.00 -0.00 -0.15 -0.04 -0.14 -0.00 7 6 -0.00 0.00 0.11 0.00 -0.00 -0.22 0.06 -0.11 -0.00 8 6 -0.00 0.00 0.14 0.00 -0.00 -0.11 0.09 -0.01 -0.00 9 1 -0.00 -0.00 0.26 0.00 -0.00 -0.17 0.16 0.01 0.00 10 1 -0.00 0.00 0.22 0.00 -0.00 -0.35 0.12 -0.16 0.00 11 6 0.00 0.00 -0.04 -0.00 -0.00 -0.21 -0.05 -0.21 -0.00 12 6 0.00 0.00 -0.07 -0.00 -0.00 -0.19 -0.05 -0.21 0.00 13 6 0.00 0.00 -0.06 -0.00 -0.00 -0.16 -0.04 -0.15 0.00 14 6 -0.00 0.00 0.08 0.00 -0.00 -0.17 0.04 -0.12 0.00 15 6 -0.00 0.00 0.12 0.00 -0.00 -0.08 0.06 -0.03 0.00 16 6 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.03 0.00 17 6 0.00 -0.00 -0.15 -0.00 0.00 0.00 -0.09 -0.00 -0.00 18 6 0.00 0.00 -0.18 -0.00 -0.00 -0.08 -0.10 -0.09 0.00 19 1 0.00 0.00 -0.31 -0.00 -0.00 -0.08 -0.17 -0.11 -0.00 20 1 0.00 -0.00 -0.24 -0.00 0.00 0.07 -0.14 0.05 -0.00 21 7 -0.00 -0.00 0.05 0.00 0.00 0.14 0.02 0.13 -0.00 22 8 -0.00 -0.00 0.23 0.00 0.00 0.12 0.11 0.15 -0.00 23 8 0.00 -0.00 -0.09 -0.00 0.00 0.26 -0.05 0.19 0.00 24 1 -0.00 0.00 0.24 0.00 -0.00 -0.08 0.13 -0.01 0.00 25 1 -0.00 0.00 0.17 0.00 -0.00 -0.23 0.10 -0.17 0.00 26 1 0.00 0.00 -0.08 -0.00 -0.00 -0.16 -0.04 -0.22 0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.26 -0.03 -0.22 -0.00 28 1 0.00 0.00 -0.33 -0.00 -0.00 0.09 -0.17 -0.09 -0.00 29 1 0.00 -0.00 -0.29 -0.00 0.00 0.28 -0.14 0.08 -0.00 30 1 -0.00 -0.00 0.15 0.00 0.00 0.33 0.13 0.30 0.00 31 1 0.01 0.12 0.25 -0.11 -0.06 0.12 0.18 0.18 0.00 32 1 -0.01 -0.12 0.25 0.11 0.06 0.12 0.18 0.18 -0.00 4 5 6 A" A" A" Frequencies -- 54.5628 60.3169 105.8819 Red. masses -- 5.9658 5.3731 3.5508 Frc consts -- 0.0105 0.0115 0.0235 IR Inten -- 1.7212 1.9492 2.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 -0.19 -0.00 0.00 -0.23 2 8 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.23 3 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.13 4 6 -0.00 0.00 0.11 -0.00 0.00 0.07 0.00 0.00 -0.02 5 6 -0.00 -0.00 0.14 -0.00 -0.00 0.10 0.00 0.00 -0.14 6 6 -0.00 -0.00 0.13 -0.00 -0.00 0.12 0.00 -0.00 -0.11 7 6 0.00 -0.00 0.11 0.00 -0.00 0.15 0.00 0.00 0.03 8 6 0.00 -0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.15 9 1 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.27 10 1 0.00 -0.00 0.12 0.00 -0.00 0.18 0.00 -0.00 0.06 11 6 -0.00 -0.00 0.10 -0.00 -0.00 0.08 0.00 -0.00 -0.15 12 6 -0.00 -0.00 -0.11 -0.00 -0.00 -0.07 -0.00 -0.00 -0.02 13 6 -0.00 -0.00 -0.12 -0.00 -0.00 -0.11 -0.00 -0.00 0.01 14 6 0.00 -0.00 -0.24 0.00 -0.00 0.02 0.00 -0.00 0.03 15 6 0.00 -0.00 -0.19 0.00 -0.00 0.05 0.00 -0.00 0.03 16 6 -0.00 0.00 -0.05 0.00 0.00 -0.05 -0.00 -0.00 0.04 17 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.22 -0.00 -0.00 0.06 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.00 -0.00 0.05 19 1 -0.00 -0.00 0.07 -0.00 -0.00 -0.44 -0.00 -0.00 0.07 20 1 -0.00 0.00 0.12 -0.00 0.00 -0.33 -0.00 -0.00 0.08 21 7 0.00 0.00 0.05 0.00 0.00 0.04 -0.00 0.00 -0.01 22 8 0.00 0.00 0.35 0.00 0.00 -0.13 0.00 0.00 -0.03 23 8 -0.00 0.00 -0.18 -0.00 0.00 0.30 -0.00 0.00 -0.03 24 1 0.00 -0.00 -0.25 0.00 -0.00 0.17 0.00 -0.00 0.03 25 1 0.00 -0.00 -0.36 0.00 -0.00 0.13 0.00 -0.00 0.02 26 1 -0.00 -0.00 -0.27 -0.00 -0.00 -0.14 -0.00 -0.00 0.09 27 1 -0.00 -0.00 0.25 -0.00 -0.00 0.17 0.00 -0.00 -0.25 28 1 -0.00 -0.00 0.19 -0.00 -0.00 0.10 -0.00 0.00 -0.28 29 1 -0.00 0.00 0.12 -0.00 0.00 0.04 -0.00 0.00 -0.06 30 1 0.00 0.00 -0.28 0.00 0.00 -0.30 -0.00 -0.00 -0.32 31 1 0.08 -0.08 -0.21 0.10 -0.07 -0.19 0.11 -0.28 -0.36 32 1 -0.08 0.08 -0.21 -0.10 0.07 -0.19 -0.11 0.28 -0.36 7 8 9 A" A' A" Frequencies -- 147.7248 151.2193 180.5290 Red. masses -- 3.6010 7.5115 2.3712 Frc consts -- 0.0463 0.1012 0.0455 IR Inten -- 3.7607 3.5648 2.8340 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 0.01 -0.15 0.12 0.00 0.00 -0.00 0.17 3 6 0.00 -0.00 0.00 -0.16 0.01 -0.00 0.00 -0.00 -0.05 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 -0.07 6 6 0.00 0.00 -0.01 -0.15 -0.13 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 -0.03 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 -0.01 -0.09 -0.15 0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 -0.03 -0.11 -0.06 0.00 0.00 0.00 0.21 12 6 -0.00 -0.00 0.32 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 0.02 14 6 -0.00 -0.00 -0.05 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 -0.02 16 6 -0.00 -0.00 -0.18 0.14 0.05 -0.00 -0.00 0.00 -0.03 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 0.07 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 -0.07 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 0.01 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 -0.26 0.06 0.07 -0.00 -0.00 0.00 -0.03 25 1 -0.00 -0.00 -0.02 0.10 0.12 -0.00 -0.00 0.00 0.00 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 -0.41 -0.19 -0.00 0.00 -0.00 0.00 0.46 28 1 0.00 0.00 -0.10 -0.26 -0.10 -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 -0.14 30 1 0.00 -0.00 -0.02 -0.03 0.28 0.00 0.00 0.00 0.37 31 1 0.01 -0.00 -0.00 0.03 0.15 -0.00 -0.29 -0.24 -0.27 32 1 -0.01 0.00 -0.00 0.03 0.15 0.00 0.29 0.24 -0.27 10 11 12 A' A" A' Frequencies -- 186.4791 240.1545 248.1376 Red. masses -- 5.6265 1.2597 4.7349 Frc consts -- 0.1153 0.0428 0.1718 IR Inten -- 2.0956 1.0695 7.6872 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.06 0.00 0.00 0.00 -0.00 0.22 0.11 0.00 2 8 0.10 -0.02 -0.00 -0.00 -0.00 -0.07 -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 0.02 -0.02 -0.09 -0.00 5 6 0.04 -0.12 0.00 0.00 0.00 0.03 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 0.04 -0.10 0.00 -0.00 0.00 0.06 -0.10 0.01 -0.00 8 6 0.06 -0.11 0.00 -0.00 -0.00 0.05 -0.11 -0.08 -0.00 9 1 0.06 -0.12 0.00 -0.00 -0.00 0.03 -0.15 -0.10 -0.00 10 1 0.06 -0.12 0.00 -0.00 0.00 0.08 -0.16 0.06 -0.00 11 6 -0.00 -0.01 -0.00 0.00 0.00 -0.08 0.00 0.14 0.00 12 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.02 0.15 -0.00 13 6 -0.02 0.11 -0.00 0.00 0.00 -0.02 0.01 0.05 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 0.02 -0.02 -0.15 -0.00 17 6 -0.04 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 0.00 0.00 20 1 -0.03 0.12 0.00 0.00 -0.00 0.04 0.10 -0.19 -0.00 21 7 -0.12 0.01 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 22 8 -0.25 -0.03 -0.00 0.00 0.00 -0.01 0.21 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 0.12 0.00 -0.00 -0.00 0.02 -0.16 -0.13 -0.00 25 1 -0.07 0.13 -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 -0.01 0.17 -0.00 27 1 -0.04 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 0.07 0.01 -0.00 29 1 0.04 -0.12 0.00 0.00 -0.00 0.00 0.04 -0.15 0.00 30 1 0.30 0.25 -0.00 0.00 0.00 0.57 0.20 0.36 -0.00 31 1 0.40 0.01 0.00 -0.45 -0.14 -0.25 0.34 0.03 0.00 32 1 0.40 0.01 -0.00 0.45 0.14 -0.25 0.34 0.03 -0.00 13 14 15 A" A' A" Frequencies -- 302.5705 315.0056 374.0431 Red. masses -- 3.9888 4.6585 4.3704 Frc consts -- 0.2152 0.2724 0.3603 IR Inten -- 0.0274 5.2408 0.1873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.16 0.03 -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 0.12 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 0.14 -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 0.09 9 1 0.00 -0.00 -0.12 -0.21 -0.04 -0.00 0.00 0.00 0.07 10 1 0.00 -0.00 0.00 -0.19 0.22 -0.00 0.00 -0.00 -0.10 11 6 -0.00 -0.00 0.02 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 -0.07 15 6 -0.00 -0.00 0.06 0.10 0.05 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 0.11 -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 -0.19 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 -0.05 -0.01 -0.00 -0.00 0.00 -0.03 23 8 -0.00 0.00 -0.07 0.20 -0.08 -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 0.16 -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 0.09 -0.02 -0.00 0.00 -0.00 0.48 28 1 -0.00 -0.00 -0.01 0.15 0.14 -0.00 -0.00 0.00 -0.34 29 1 -0.00 0.00 -0.19 0.12 -0.12 -0.00 0.00 0.00 0.37 30 1 -0.00 -0.00 -0.16 0.14 0.25 -0.00 -0.00 0.00 0.14 31 1 0.13 0.00 0.06 0.27 -0.03 0.00 -0.12 0.04 -0.03 32 1 -0.13 -0.00 0.06 0.27 -0.03 -0.00 0.12 -0.04 -0.03 16 17 18 A' A" A" Frequencies -- 396.2284 419.6316 428.3610 Red. masses -- 7.9026 2.9326 2.9606 Frc consts -- 0.7310 0.3043 0.3201 IR Inten -- 29.6928 0.0151 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.17 -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 0.23 9 1 0.07 0.12 -0.00 -0.00 -0.00 -0.00 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 -0.14 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 -0.01 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 0.08 -0.00 0.00 -0.00 -0.42 0.00 0.00 -0.08 20 1 -0.12 0.00 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 -0.01 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 -0.08 -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 0.07 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 -- 454.4832 485.5790 495.5220 Red. masses -- 5.0566 4.9332 2.7710 Frc consts -- 0.6154 0.6853 0.4009 IR Inten -- 1.6814 0.4543 1.9130 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 -0.06 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 0.14 10 1 0.04 -0.14 -0.00 0.06 -0.16 0.00 -0.00 0.00 0.33 11 6 0.08 0.22 0.00 -0.04 0.18 -0.00 -0.00 -0.00 -0.08 12 6 -0.02 0.19 0.00 0.07 0.22 -0.00 -0.00 -0.00 -0.03 13 6 -0.10 -0.05 0.00 0.05 -0.10 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 0.07 -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 -0.12 -0.00 0.00 0.00 0.01 19 1 -0.14 -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 -0.45 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 -0.02 23 8 0.16 -0.03 0.00 0.05 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 -0.17 0.00 0.00 0.00 -0.29 26 1 -0.19 0.31 -0.00 -0.05 0.29 -0.00 -0.00 -0.00 -0.21 27 1 -0.02 0.29 0.00 -0.22 0.31 -0.00 0.00 -0.00 0.05 28 1 0.05 -0.14 0.00 -0.24 -0.11 -0.00 0.00 0.00 0.27 29 1 0.06 -0.13 -0.00 -0.24 0.24 -0.00 0.00 -0.00 0.21 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 -- 541.1070 541.7527 565.8487 Red. masses -- 2.3640 6.1883 5.2773 Frc consts -- 0.4078 1.0701 0.9956 IR Inten -- 51.0826 3.9599 87.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.05 0.04 -0.00 2 8 0.00 -0.00 -0.05 -0.00 0.01 -0.00 0.26 0.15 -0.00 3 6 0.00 0.00 0.20 -0.01 -0.03 0.00 0.13 -0.13 -0.00 4 6 -0.00 0.00 -0.02 0.01 -0.03 -0.00 -0.05 -0.22 -0.00 5 6 -0.00 -0.00 -0.02 0.03 0.04 -0.00 -0.02 -0.03 -0.00 6 6 -0.00 -0.00 0.19 0.01 0.04 0.00 -0.16 0.12 -0.00 7 6 -0.00 -0.00 -0.04 0.02 0.05 -0.00 -0.05 0.17 -0.00 8 6 0.00 0.00 -0.03 -0.00 -0.03 -0.00 -0.04 -0.02 0.00 9 1 0.00 0.00 -0.42 -0.05 -0.04 -0.00 -0.33 -0.11 0.00 10 1 0.00 -0.00 -0.40 -0.01 0.07 -0.00 -0.05 0.17 -0.00 11 6 0.00 0.00 -0.06 -0.03 -0.11 -0.00 -0.19 -0.00 0.00 12 6 0.00 0.00 -0.08 -0.01 -0.09 -0.00 -0.07 0.01 0.00 13 6 -0.00 -0.00 0.10 0.01 0.11 0.00 0.00 -0.01 -0.00 14 6 0.00 -0.00 0.03 -0.09 0.06 0.00 0.10 -0.02 -0.00 15 6 0.00 0.00 -0.06 -0.14 -0.19 -0.00 0.11 -0.01 0.00 16 6 0.00 0.00 0.09 -0.04 -0.16 0.00 0.07 -0.01 -0.00 17 6 -0.00 0.00 -0.06 0.02 -0.22 -0.00 0.08 -0.02 0.00 18 6 -0.00 -0.00 0.03 0.08 0.03 0.00 0.07 -0.05 0.00 19 1 -0.00 -0.00 -0.12 0.26 0.08 -0.00 0.09 -0.04 0.00 20 1 -0.00 0.00 -0.26 0.17 -0.36 -0.00 0.07 -0.02 0.00 21 7 -0.00 -0.00 0.03 0.05 0.21 0.00 -0.03 -0.00 -0.00 22 8 0.00 -0.00 -0.01 -0.22 0.17 -0.00 -0.07 -0.02 0.00 23 8 -0.00 -0.00 -0.01 0.29 0.06 -0.00 -0.08 0.04 0.00 24 1 0.00 0.00 -0.27 -0.34 -0.25 -0.00 0.13 -0.00 0.00 25 1 0.00 -0.00 -0.12 -0.22 0.19 -0.00 0.15 -0.06 0.00 26 1 -0.00 0.00 -0.05 0.10 -0.17 -0.00 -0.01 -0.04 -0.00 27 1 -0.00 0.00 -0.12 0.05 -0.17 -0.00 -0.17 -0.01 0.00 28 1 -0.00 -0.00 -0.41 0.08 0.06 -0.00 0.22 0.04 0.00 29 1 -0.00 0.00 -0.44 0.05 -0.07 -0.00 -0.06 -0.21 0.00 30 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.36 0.00 31 1 -0.01 0.03 0.01 -0.03 0.03 -0.00 -0.26 0.15 -0.01 32 1 0.01 -0.03 0.01 -0.03 0.03 0.00 -0.26 0.15 0.01 25 26 27 A' A' A' Frequencies -- 644.1128 651.2055 681.2612 Red. masses -- 7.1644 7.0647 6.7815 Frc consts -- 1.7513 1.7652 1.8544 IR Inten -- 3.7969 2.4960 16.4248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 -0.02 0.08 -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 0.11 -0.14 -0.00 0.23 -0.23 -0.00 -0.03 -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 -0.28 -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 -0.11 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 -0.09 0.13 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 -0.07 0.19 -0.00 18 6 -0.22 0.23 0.00 0.14 -0.14 0.00 -0.04 0.17 0.00 19 1 -0.09 0.26 -0.00 0.14 -0.13 -0.00 -0.31 0.09 0.00 20 1 -0.22 -0.20 -0.00 0.14 0.07 -0.00 0.06 0.09 0.00 21 7 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.06 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 -0.08 0.14 -0.00 0.10 -0.07 -0.00 25 1 0.25 0.19 -0.00 -0.07 -0.07 -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 0.06 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 0.11 0.09 0.00 0.26 0.13 0.00 -0.08 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 -- 708.2180 739.7691 773.9538 Red. masses -- 3.4726 3.2497 4.5840 Frc consts -- 1.0262 1.0478 1.6178 IR Inten -- 23.6322 9.7720 19.0416 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 0.23 0.00 0.00 -0.10 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 -0.23 -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 -0.11 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 -0.25 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 -0.03 0.00 -0.00 0.22 14 6 0.00 0.00 0.13 0.00 0.00 -0.01 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 -0.02 -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 -0.10 19 1 0.00 -0.00 0.59 0.00 0.00 0.22 0.00 -0.00 -0.01 20 1 -0.00 -0.00 -0.06 -0.00 -0.00 0.16 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 0.17 0.00 0.00 0.53 25 1 0.00 0.00 0.55 0.00 0.00 0.25 0.00 0.00 0.03 26 1 -0.00 0.00 0.16 -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 0.19 -0.00 -0.00 -0.44 -0.00 -0.00 0.09 30 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 31 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 32 1 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.01 0.00 31 32 33 A' A" A" Frequencies -- 774.9803 816.4616 829.8503 Red. masses -- 5.1044 1.2828 1.2853 Frc consts -- 1.8062 0.5038 0.5215 IR Inten -- 8.5221 6.8208 2.8312 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 0.22 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.03 4 6 -0.12 0.08 0.00 0.00 0.00 0.06 -0.00 0.00 0.02 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 -0.00 7 6 -0.20 -0.13 -0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 8 6 -0.16 -0.08 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 0.66 0.00 -0.00 -0.01 10 1 -0.37 0.02 -0.00 -0.00 -0.00 0.49 -0.00 -0.00 -0.04 11 6 0.25 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.02 12 6 0.04 -0.08 0.00 -0.00 0.00 -0.02 -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 0.01 17 6 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.07 18 6 -0.03 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 19 1 0.06 -0.03 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.46 20 1 -0.12 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.47 21 7 0.05 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.01 22 8 -0.04 -0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 -0.01 0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 24 1 -0.17 0.06 0.00 0.00 -0.00 -0.02 0.00 0.00 0.47 25 1 0.01 0.09 -0.00 0.00 -0.00 -0.07 0.00 0.00 0.53 26 1 -0.05 -0.02 -0.00 0.00 0.00 0.05 -0.00 0.00 -0.08 27 1 0.35 -0.06 0.00 -0.00 0.00 -0.07 0.00 -0.00 0.05 28 1 -0.30 0.07 -0.00 0.00 0.00 -0.33 -0.00 0.00 -0.12 29 1 -0.13 0.10 0.00 0.00 0.00 -0.42 0.00 -0.00 -0.11 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 -0.00 0.00 -0.00 0.00 32 1 -0.08 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 34 35 36 A' A" A" Frequencies -- 835.9345 839.6397 861.9299 Red. masses -- 6.1237 1.6703 1.8745 Frc consts -- 2.5212 0.6938 0.8205 IR Inten -- 21.9180 39.9418 89.3953 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 -0.03 0.00 0.00 -0.02 3 6 0.04 -0.01 -0.00 0.00 -0.00 0.13 -0.00 0.00 0.07 4 6 -0.07 -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 0.00 -0.00 -0.00 -0.00 0.05 0.00 0.00 0.10 7 6 0.06 0.18 -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 -0.06 0.00 -0.00 -0.06 9 1 -0.14 0.16 -0.00 -0.00 0.00 0.23 0.00 -0.00 0.33 10 1 0.14 0.11 0.00 0.00 0.00 0.23 -0.00 -0.00 0.11 11 6 0.08 -0.07 -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 0.04 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 -0.08 15 6 -0.09 0.13 -0.00 -0.00 0.00 0.00 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 0.04 0.00 0.00 -0.08 19 1 -0.18 -0.10 0.00 -0.00 -0.00 -0.34 -0.00 0.00 0.43 20 1 -0.34 0.08 0.00 -0.00 0.00 -0.23 0.00 0.00 0.30 21 7 0.18 -0.04 -0.00 0.00 -0.00 0.06 0.00 -0.00 -0.10 22 8 -0.08 -0.18 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 23 8 -0.00 0.20 0.00 -0.00 0.00 -0.02 0.00 0.00 0.02 24 1 -0.26 0.07 0.00 -0.00 0.00 0.04 0.00 -0.00 0.31 25 1 -0.10 0.08 0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.45 26 1 0.39 -0.06 -0.00 0.00 -0.00 0.25 -0.00 0.00 -0.33 27 1 0.01 -0.02 0.00 0.00 -0.00 -0.24 -0.00 0.00 0.10 28 1 0.12 -0.12 -0.00 0.00 -0.00 0.51 -0.00 0.00 0.18 29 1 -0.17 -0.06 -0.00 -0.00 -0.00 0.53 0.00 0.00 0.29 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 -- 864.7119 888.4532 906.0646 Red. masses -- 7.4392 4.5870 2.1098 Frc consts -- 3.2773 2.1333 1.0205 IR Inten -- 22.7517 17.4174 11.2482 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 0.04 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 0.12 0.16 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 -0.04 -0.00 0.00 0.00 -0.10 11 6 -0.22 -0.04 0.00 -0.21 -0.11 -0.00 0.00 0.00 -0.16 12 6 -0.01 0.07 0.00 0.22 0.11 0.00 -0.00 -0.00 0.19 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 -0.13 -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 -0.21 0.13 -0.00 -0.10 -0.22 0.00 0.00 0.00 -0.17 20 1 0.05 0.12 -0.00 -0.27 0.00 0.00 0.00 -0.00 -0.19 21 7 0.24 -0.05 0.00 -0.07 0.01 -0.00 -0.00 0.00 0.04 22 8 -0.10 -0.25 -0.00 0.03 0.08 -0.00 0.00 0.00 -0.01 23 8 0.01 0.27 -0.00 -0.01 -0.09 0.00 0.00 -0.00 -0.01 24 1 0.06 -0.12 -0.00 -0.09 0.13 0.00 -0.00 -0.00 -0.35 25 1 -0.21 -0.10 -0.00 0.08 0.07 0.00 0.00 -0.00 -0.23 26 1 0.06 0.01 0.00 0.45 -0.05 -0.00 -0.00 0.00 -0.60 27 1 -0.35 0.06 0.00 -0.43 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 -- 959.4022 976.5264 986.6021 Red. masses -- 1.3637 1.3537 1.3326 Frc consts -- 0.7395 0.7606 0.7642 IR Inten -- 4.1778 3.0186 14.0712 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 0.03 -0.00 -0.00 0.11 -0.00 -0.00 0.02 5 6 0.00 0.00 -0.04 -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 0.05 -0.00 -0.00 -0.02 8 6 0.00 -0.00 0.09 -0.00 0.00 -0.03 -0.00 0.00 0.01 9 1 0.00 -0.00 -0.50 0.00 0.00 0.18 0.00 0.00 -0.05 10 1 -0.00 -0.00 0.73 0.00 -0.00 -0.27 0.00 -0.00 0.11 11 6 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.05 12 6 0.00 0.00 0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.03 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 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.07 19 1 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.37 20 1 -0.00 -0.00 -0.05 -0.00 0.00 -0.03 0.00 0.00 0.47 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 0.46 25 1 0.00 -0.00 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.38 26 1 0.00 -0.00 -0.28 0.00 -0.00 -0.09 -0.00 0.00 0.26 27 1 -0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 -0.00 0.39 28 1 0.00 0.00 0.21 0.00 0.00 0.68 0.00 0.00 0.14 29 1 0.00 -0.00 -0.16 0.00 -0.00 -0.61 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 -- 990.9766 999.8032 1022.2761 Red. masses -- 1.3665 1.1707 2.7517 Frc consts -- 0.7907 0.6895 1.6943 IR Inten -- 1.4520 43.5841 0.1217 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 0.02 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -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 -0.18 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 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 -0.00 0.00 0.00 -0.08 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.00 0.00 13 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.10 0.00 0.00 -0.03 0.01 0.03 -0.00 15 6 0.00 -0.00 0.09 -0.00 -0.00 0.03 -0.00 -0.03 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 17 6 0.00 0.00 -0.09 0.00 0.00 0.05 0.01 0.03 -0.00 18 6 0.00 0.00 0.08 0.00 -0.00 -0.04 -0.00 -0.03 0.00 19 1 0.00 0.00 -0.45 -0.00 -0.00 0.26 -0.05 -0.05 -0.00 20 1 -0.00 0.00 0.47 0.00 0.00 -0.29 -0.02 0.07 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 -0.51 -0.00 -0.00 -0.17 -0.05 -0.05 -0.00 25 1 0.00 -0.00 0.52 -0.00 0.00 0.16 -0.02 0.06 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 0.06 0.00 -0.00 0.66 -0.03 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 0.21 -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 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 46 47 48 A' A' A' Frequencies -- 1023.5642 1035.9762 1115.7759 Red. masses -- 2.7664 6.8650 2.9827 Frc consts -- 1.7076 4.3410 2.1878 IR Inten -- 2.8885 156.8218 1383.1934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 -0.03 0.00 -0.00 4 6 -0.01 -0.03 0.00 -0.01 -0.09 -0.00 0.00 -0.00 0.00 5 6 0.00 0.03 -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 -0.03 0.00 0.08 0.04 0.00 0.01 0.02 0.00 8 6 0.01 0.03 -0.00 0.01 0.04 -0.00 -0.01 0.01 -0.00 9 1 0.06 0.05 0.00 0.19 0.11 0.00 -0.00 0.02 0.00 10 1 0.02 -0.06 -0.00 0.14 -0.01 -0.00 -0.02 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 -0.06 0.02 0.00 14 6 -0.07 -0.18 0.00 -0.00 -0.01 -0.00 -0.07 -0.10 0.00 15 6 0.02 0.20 -0.00 0.01 0.01 0.00 -0.01 -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 0.33 0.29 -0.00 0.01 0.00 -0.00 0.09 0.14 -0.00 20 1 0.18 -0.42 0.00 0.01 -0.02 0.00 -0.43 0.47 -0.00 21 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.08 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 -0.03 -0.06 -0.00 24 1 0.37 0.32 0.00 0.05 0.02 -0.00 -0.53 -0.24 0.00 25 1 0.16 -0.39 -0.00 0.01 -0.02 0.00 -0.01 -0.16 -0.00 26 1 -0.01 0.01 0.00 0.05 -0.02 0.00 0.06 -0.01 0.00 27 1 -0.01 0.00 0.00 -0.04 -0.01 -0.00 -0.06 0.02 0.00 28 1 0.04 0.05 0.00 0.30 -0.06 -0.00 -0.09 -0.02 0.00 29 1 0.04 -0.07 -0.00 0.22 -0.31 0.00 0.07 -0.07 -0.00 30 1 -0.01 0.01 -0.00 0.12 -0.22 0.00 0.01 -0.03 -0.00 31 1 0.00 0.00 -0.00 0.08 -0.26 0.04 -0.00 -0.00 -0.01 32 1 0.00 0.00 0.00 0.08 -0.26 -0.04 -0.00 -0.00 0.01 49 50 51 A' A' A" Frequencies -- 1134.8926 1139.5261 1168.2575 Red. masses -- 1.3315 1.3823 1.2708 Frc consts -- 1.0104 1.0576 1.0219 IR Inten -- 26.4479 4.3287 1.3450 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 0.02 -0.00 0.03 0.03 0.00 0.00 -0.00 0.00 4 6 -0.03 -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 0.00 0.03 -0.00 -0.02 0.07 -0.00 -0.00 0.00 0.00 7 6 -0.03 -0.02 0.00 -0.07 -0.03 -0.00 -0.00 -0.00 0.00 8 6 0.02 -0.02 0.00 0.06 -0.06 -0.00 0.00 -0.00 -0.00 9 1 0.19 0.02 -0.00 0.41 0.04 -0.00 -0.00 -0.00 0.02 10 1 -0.13 0.07 -0.00 -0.29 0.15 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 12 6 -0.00 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 -0.03 0.00 0.00 -0.00 0.00 14 6 -0.07 -0.02 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.05 -0.05 -0.00 -0.03 0.03 -0.00 0.00 -0.00 0.00 16 6 0.01 0.03 -0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 17 6 -0.05 -0.01 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 18 6 0.04 -0.05 0.00 -0.02 0.03 0.00 0.00 0.00 -0.00 19 1 0.36 0.05 0.00 -0.18 -0.02 -0.00 0.00 0.00 0.00 20 1 -0.37 0.28 -0.00 0.14 -0.10 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.52 0.09 0.00 -0.31 -0.06 0.00 -0.00 -0.00 -0.00 25 1 -0.31 0.19 0.00 0.16 -0.11 0.00 -0.00 0.00 -0.00 26 1 0.13 -0.08 -0.00 0.05 -0.05 0.00 -0.00 0.00 0.00 27 1 0.13 -0.09 -0.00 0.03 -0.01 0.00 0.00 -0.00 -0.00 28 1 0.20 0.03 0.00 0.44 0.08 0.00 0.00 0.00 0.00 29 1 -0.20 0.15 -0.00 -0.40 0.31 -0.00 -0.00 0.00 0.01 30 1 -0.02 0.05 -0.00 -0.04 0.13 -0.00 0.00 -0.00 0.29 31 1 0.03 -0.02 0.01 0.07 -0.04 0.02 -0.17 0.62 0.17 32 1 0.03 -0.02 -0.01 0.07 -0.04 -0.02 0.17 -0.62 0.17 52 53 54 A' A' A' Frequencies -- 1190.8812 1202.9055 1206.9519 Red. masses -- 1.4277 1.3879 1.4056 Frc consts -- 1.1930 1.1832 1.2064 IR Inten -- 1040.6161 8.8701 131.7194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.00 -0.12 -0.06 -0.00 -0.01 -0.01 -0.00 2 8 0.04 -0.03 0.00 0.04 0.04 0.00 0.00 0.01 0.00 3 6 -0.09 0.02 0.00 0.07 0.02 0.00 0.01 0.00 0.00 4 6 -0.01 -0.03 -0.00 0.04 -0.02 0.00 0.01 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.00 6 6 0.08 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 7 6 -0.02 0.05 0.00 -0.03 -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 -0.02 -0.04 0.00 -0.10 -0.03 -0.00 10 1 -0.42 0.42 -0.00 -0.13 0.09 -0.00 0.09 -0.09 0.00 11 6 -0.04 -0.01 0.00 0.00 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 -0.01 0.00 -0.03 0.02 0.00 14 6 0.02 -0.00 0.00 -0.01 0.00 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 -0.04 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 0.03 -0.01 -0.00 -0.03 -0.01 -0.00 0.54 0.12 0.00 20 1 0.06 -0.04 -0.00 -0.02 0.00 -0.00 -0.28 0.23 -0.00 21 7 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 22 8 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.05 -0.00 23 8 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.00 24 1 0.04 0.01 0.00 0.01 0.01 0.00 -0.33 -0.09 -0.00 25 1 0.12 -0.09 -0.00 -0.08 0.07 0.00 0.46 -0.37 0.00 26 1 0.08 -0.02 0.00 -0.06 0.02 -0.00 0.10 -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 -0.32 -0.13 0.00 -0.28 -0.06 0.00 0.02 0.01 0.00 29 1 0.23 -0.26 0.00 0.22 -0.18 0.00 0.00 0.01 0.00 30 1 0.02 -0.15 0.00 -0.18 0.64 -0.00 -0.02 0.09 -0.00 31 1 -0.02 0.01 -0.02 0.34 -0.19 0.09 0.04 -0.03 0.01 32 1 -0.02 0.01 0.02 0.34 -0.19 -0.09 0.04 -0.03 -0.01 55 56 57 A' A' A' Frequencies -- 1216.6971 1253.3564 1273.0738 Red. masses -- 2.3884 1.8481 3.2650 Frc consts -- 2.0832 1.7105 3.1177 IR Inten -- 123.2885 164.2616 845.0052 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 -0.06 0.00 2 8 -0.02 -0.02 -0.00 0.07 -0.03 0.00 -0.16 0.05 -0.00 3 6 -0.03 0.01 -0.00 -0.10 0.08 0.00 0.23 -0.11 -0.00 4 6 0.06 0.02 -0.00 0.03 -0.00 -0.00 0.05 0.02 0.00 5 6 -0.05 -0.03 -0.00 -0.05 -0.06 0.00 -0.05 0.05 -0.00 6 6 -0.17 0.08 0.00 -0.07 0.12 -0.00 -0.12 -0.00 0.00 7 6 -0.03 0.01 -0.00 0.04 -0.04 0.00 -0.12 0.00 0.00 8 6 0.06 -0.04 0.00 -0.05 -0.05 0.00 0.12 0.01 0.00 9 1 0.43 0.06 -0.00 0.10 -0.01 0.00 0.08 -0.01 -0.00 10 1 0.03 -0.06 0.00 0.32 -0.29 -0.00 -0.21 0.07 0.00 11 6 0.05 0.07 -0.00 0.02 0.04 0.00 0.07 0.01 -0.00 12 6 -0.06 -0.07 0.00 0.01 0.02 -0.00 0.05 0.01 0.00 13 6 0.19 -0.09 -0.00 -0.04 0.08 0.00 -0.11 0.08 0.00 14 6 0.01 0.01 -0.00 -0.01 -0.03 0.00 -0.02 -0.02 -0.00 15 6 -0.03 0.05 0.00 -0.00 -0.02 -0.00 0.01 -0.04 -0.00 16 6 0.00 -0.01 0.00 0.03 0.02 -0.00 0.01 0.02 0.00 17 6 -0.07 -0.02 0.00 0.04 0.00 0.00 0.05 0.01 0.00 18 6 0.06 0.03 -0.00 -0.06 -0.02 0.00 -0.06 -0.02 0.00 19 1 0.12 0.04 0.00 -0.21 -0.07 -0.00 -0.04 -0.02 -0.00 20 1 -0.29 0.17 -0.00 0.18 -0.12 -0.00 0.15 -0.07 0.00 21 7 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.01 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 -0.02 0.00 24 1 -0.21 -0.00 -0.00 0.08 0.00 0.00 0.09 -0.02 0.00 25 1 -0.19 0.21 0.00 0.07 -0.11 -0.00 0.17 -0.20 0.00 26 1 -0.26 0.05 -0.00 0.44 -0.26 0.00 0.35 -0.18 -0.00 27 1 0.21 -0.04 0.00 0.46 -0.26 -0.00 0.33 -0.17 0.00 28 1 -0.16 -0.06 0.00 0.05 -0.03 0.00 -0.40 -0.04 -0.00 29 1 0.33 -0.24 0.00 0.16 -0.13 0.00 0.19 -0.08 -0.00 30 1 0.07 -0.27 0.00 -0.02 -0.01 0.00 0.05 -0.06 -0.00 31 1 -0.12 0.07 -0.03 0.08 -0.05 -0.00 -0.22 0.14 -0.00 32 1 -0.12 0.07 0.03 0.08 -0.05 0.00 -0.22 0.14 0.00 58 59 60 A' A' A' Frequencies -- 1296.2341 1310.2489 1333.8818 Red. masses -- 3.6337 5.8127 1.9853 Frc consts -- 3.5972 5.8795 2.0812 IR Inten -- 699.2302 2426.9600 4.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.03 0.02 -0.00 0.02 -0.01 0.00 2 8 -0.05 0.00 -0.00 0.06 -0.02 0.00 -0.04 0.00 -0.00 3 6 0.09 0.05 -0.00 -0.08 0.02 -0.00 0.06 0.06 -0.00 4 6 -0.00 -0.09 -0.00 -0.02 0.03 -0.00 0.04 -0.06 0.00 5 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.04 -0.01 -0.00 6 6 0.22 0.09 0.00 -0.06 -0.05 0.00 0.05 0.10 -0.00 7 6 0.04 -0.10 -0.00 0.02 0.04 -0.00 0.02 -0.06 0.00 8 6 -0.07 0.03 -0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.00 9 1 -0.13 0.01 0.00 0.11 0.03 0.00 0.02 -0.00 -0.00 10 1 -0.13 0.06 0.00 -0.05 0.11 0.00 -0.03 -0.02 -0.00 11 6 -0.14 0.01 -0.00 0.04 -0.11 -0.00 -0.07 -0.07 0.00 12 6 -0.14 0.06 0.00 0.06 0.09 -0.00 0.06 0.08 -0.00 13 6 0.21 0.11 -0.00 -0.08 -0.04 -0.00 -0.06 -0.11 0.00 14 6 0.05 -0.08 -0.00 -0.04 0.03 0.00 -0.01 0.01 -0.00 15 6 -0.07 0.02 0.00 0.07 -0.02 0.00 0.08 0.00 -0.00 16 6 -0.02 0.05 0.00 -0.11 0.00 0.00 0.02 0.05 -0.00 17 6 -0.00 -0.07 -0.00 0.02 0.04 -0.00 -0.05 0.05 0.00 18 6 -0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 19 1 -0.33 -0.13 0.00 0.38 0.14 0.00 0.43 0.13 -0.00 20 1 -0.28 0.17 0.00 -0.04 0.10 0.00 0.32 -0.29 0.00 21 7 0.11 -0.02 -0.00 0.40 -0.09 -0.00 -0.03 0.01 0.00 22 8 -0.02 0.05 0.00 -0.11 0.22 0.00 0.01 -0.03 -0.00 23 8 -0.06 -0.05 0.00 -0.19 -0.15 0.00 0.01 0.01 -0.00 24 1 -0.16 -0.00 -0.00 -0.22 -0.12 -0.00 -0.33 -0.13 0.00 25 1 0.11 -0.14 0.00 0.19 -0.19 0.00 -0.29 0.26 -0.00 26 1 0.13 -0.12 -0.00 -0.22 0.28 -0.00 -0.15 0.23 0.00 27 1 0.17 -0.20 0.00 0.14 -0.18 0.00 0.22 -0.27 -0.00 28 1 -0.47 -0.14 -0.00 0.25 0.05 -0.00 -0.16 -0.05 -0.00 29 1 -0.22 0.12 0.00 0.13 -0.12 0.00 -0.09 0.06 -0.00 30 1 0.03 -0.06 0.00 -0.02 0.02 0.00 0.02 -0.04 0.00 31 1 -0.10 0.07 -0.01 0.08 -0.04 0.01 -0.06 0.04 -0.01 32 1 -0.10 0.07 0.01 0.08 -0.04 -0.01 -0.06 0.04 0.01 61 62 63 A' A' A' Frequencies -- 1338.3196 1347.1282 1358.3109 Red. masses -- 1.8691 2.2270 1.4957 Frc consts -- 1.9724 2.3812 1.6259 IR Inten -- 38.3643 38.0188 3.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 2 8 -0.04 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 3 6 0.08 0.19 -0.00 -0.02 0.00 0.00 -0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 -0.00 -0.02 -0.10 0.00 0.04 0.06 -0.00 7 6 0.06 -0.08 0.00 0.00 0.02 -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 -0.38 -0.14 0.00 -0.21 -0.05 0.00 0.14 0.04 0.00 10 1 -0.36 0.30 -0.00 -0.15 0.16 0.00 0.17 -0.16 -0.00 11 6 0.02 0.03 0.00 0.02 0.06 -0.00 -0.01 0.10 -0.00 12 6 0.01 -0.04 -0.00 -0.06 -0.03 0.00 0.01 -0.10 -0.00 13 6 -0.02 -0.03 -0.00 0.05 0.07 -0.00 -0.04 -0.07 -0.00 14 6 -0.02 0.03 -0.00 0.06 -0.11 0.00 -0.02 0.02 0.00 15 6 0.01 0.00 -0.00 -0.03 -0.03 0.00 0.04 0.01 -0.00 16 6 -0.01 -0.05 0.00 0.04 0.21 -0.00 -0.02 -0.01 0.00 17 6 0.00 0.01 0.00 0.00 -0.05 -0.00 -0.03 0.03 -0.00 18 6 0.02 0.02 0.00 -0.08 -0.06 -0.00 0.02 0.01 0.00 19 1 -0.02 0.01 -0.00 0.34 0.06 0.00 0.19 0.06 -0.00 20 1 -0.05 0.06 -0.00 0.23 -0.26 0.00 0.08 -0.07 0.00 21 7 0.01 -0.01 -0.00 0.02 0.03 -0.00 0.06 -0.02 -0.00 22 8 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.02 0.03 0.00 23 8 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 -0.00 24 1 0.09 0.03 -0.00 -0.41 -0.15 -0.00 -0.09 -0.04 0.00 25 1 0.06 -0.04 -0.00 -0.35 0.26 0.00 -0.10 0.09 -0.00 26 1 0.12 -0.13 0.00 0.16 -0.18 -0.00 0.46 -0.41 0.00 27 1 -0.22 0.20 0.00 -0.03 0.09 0.00 -0.41 0.39 0.00 28 1 0.43 0.12 -0.00 0.26 0.07 0.00 -0.27 -0.07 -0.00 29 1 0.28 -0.28 -0.00 0.15 -0.15 0.00 -0.14 0.13 -0.00 30 1 0.04 -0.06 0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 31 1 -0.10 0.05 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.00 32 1 -0.10 0.05 0.03 0.01 -0.01 0.01 0.01 -0.00 -0.00 64 65 66 A' A' A' Frequencies -- 1381.6023 1444.2938 1457.3932 Red. masses -- 2.3153 3.2569 2.8032 Frc consts -- 2.6039 4.0029 3.5080 IR Inten -- 15.6238 52.0239 84.8106 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 0.07 -0.01 -0.00 -0.15 0.02 0.00 5 6 0.06 0.00 0.00 -0.06 0.02 -0.00 0.14 -0.06 0.00 6 6 0.04 -0.11 0.00 -0.04 -0.03 0.00 0.04 0.13 -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 -0.29 -0.06 -0.00 0.24 0.10 0.00 -0.39 -0.22 -0.00 10 1 -0.13 0.11 -0.00 -0.03 0.10 0.00 0.20 -0.33 -0.00 11 6 -0.07 0.06 -0.00 0.07 -0.03 0.00 -0.01 -0.03 -0.00 12 6 -0.08 0.07 0.00 -0.04 -0.01 0.00 0.05 -0.05 0.00 13 6 0.03 -0.11 -0.00 0.04 0.12 0.00 -0.01 0.05 0.00 14 6 -0.06 0.04 0.00 -0.18 0.02 -0.00 -0.06 0.01 0.00 15 6 0.09 0.04 0.00 0.17 -0.04 -0.00 0.04 -0.03 -0.00 16 6 -0.02 -0.09 0.00 0.01 0.09 0.00 0.00 0.04 0.00 17 6 -0.09 0.06 -0.00 -0.16 0.01 0.00 -0.04 -0.01 0.00 18 6 0.09 0.02 -0.00 0.18 -0.05 -0.00 0.06 -0.02 0.00 19 1 -0.12 -0.04 -0.00 -0.41 -0.24 0.00 -0.12 -0.07 -0.00 20 1 0.05 -0.07 0.00 0.10 -0.26 -0.00 0.03 -0.08 -0.00 21 7 -0.01 -0.02 -0.00 0.01 0.11 -0.00 0.02 0.06 -0.00 22 8 -0.01 0.01 0.00 0.02 -0.07 -0.00 0.01 -0.03 0.00 23 8 0.02 0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.03 0.00 24 1 -0.14 -0.03 -0.00 -0.30 -0.21 -0.00 -0.05 -0.06 0.00 25 1 -0.03 0.02 -0.00 0.23 -0.37 0.00 0.10 -0.13 -0.00 26 1 0.48 -0.31 -0.00 -0.11 0.03 -0.00 -0.24 0.15 0.00 27 1 0.49 -0.33 0.00 -0.14 0.11 -0.00 -0.22 0.11 -0.00 28 1 0.07 0.00 0.00 0.12 0.08 0.00 -0.25 -0.19 0.00 29 1 0.12 -0.14 0.00 -0.05 0.12 -0.00 0.14 -0.28 0.00 30 1 -0.01 0.04 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.00 31 1 0.01 -0.02 -0.01 0.03 0.05 0.05 -0.09 -0.14 -0.13 32 1 0.01 -0.02 0.01 0.03 0.05 -0.05 -0.09 -0.14 0.13 67 68 69 A' A" A' Frequencies -- 1473.9944 1486.5619 1495.8665 Red. masses -- 1.1885 1.0445 2.7271 Frc consts -- 1.5213 1.3600 3.5953 IR Inten -- 18.2013 13.8161 352.4253 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 -0.04 -0.01 -0.00 2 8 0.03 -0.03 -0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 3 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 6 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 5 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 6 6 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 7 6 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 8 6 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.12 0.03 -0.00 0.00 0.00 -0.02 -0.08 -0.02 -0.00 10 1 0.09 -0.07 0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 11 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.00 12 6 -0.00 0.00 -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 -0.02 -0.10 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.05 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.02 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.06 0.00 20 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.05 0.08 -0.00 21 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.27 -0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.11 -0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.10 0.00 24 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.17 0.07 -0.00 25 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.06 0.02 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.04 -0.00 27 1 -0.03 0.01 0.00 0.00 -0.00 0.00 0.09 -0.06 -0.00 28 1 0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 29 1 0.08 -0.09 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 30 1 -0.02 0.52 0.00 -0.00 0.00 0.72 0.01 -0.40 0.00 31 1 -0.25 0.47 0.22 0.47 -0.12 0.07 0.36 0.29 0.31 32 1 -0.25 0.47 -0.22 -0.47 0.12 0.07 0.36 0.29 -0.31 70 71 72 A' A' A' Frequencies -- 1496.3206 1524.4710 1542.6507 Red. masses -- 1.4700 2.2337 2.3605 Frc consts -- 1.9392 3.0585 3.3097 IR Inten -- 213.2600 4.1586 247.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 2 8 0.02 0.01 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 -0.04 0.00 4 6 0.02 -0.01 -0.00 0.01 -0.02 0.00 -0.08 0.12 0.00 5 6 -0.02 0.01 -0.00 0.03 0.02 -0.00 -0.09 -0.07 0.00 6 6 -0.01 -0.02 0.00 -0.03 -0.00 0.00 0.15 -0.01 -0.00 7 6 0.02 0.00 -0.00 0.02 -0.03 0.00 -0.06 0.09 -0.00 8 6 -0.02 0.01 -0.00 0.02 0.02 -0.00 -0.11 -0.06 -0.00 9 1 0.08 0.04 0.00 -0.10 -0.01 0.00 0.43 0.08 -0.00 10 1 -0.02 0.04 -0.00 -0.10 0.08 -0.00 0.34 -0.26 -0.00 11 6 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 -0.01 -0.00 12 6 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.03 0.02 0.00 13 6 -0.01 -0.05 0.00 0.14 -0.01 0.00 0.04 -0.01 0.00 14 6 0.01 0.02 0.00 -0.06 0.10 -0.00 -0.00 0.02 0.00 15 6 -0.04 -0.01 0.00 -0.11 -0.08 -0.00 -0.04 -0.01 0.00 16 6 0.00 -0.01 0.00 0.13 -0.01 -0.00 0.03 -0.01 0.00 17 6 0.02 -0.01 -0.00 -0.10 0.12 0.00 -0.03 0.03 -0.00 18 6 -0.01 0.02 -0.00 -0.07 -0.08 0.00 -0.01 -0.02 0.00 19 1 0.01 0.03 -0.00 0.45 0.07 -0.00 0.12 0.02 -0.00 20 1 -0.03 0.04 -0.00 0.36 -0.29 -0.00 0.08 -0.06 -0.00 21 7 0.03 0.13 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 22 8 0.01 -0.05 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 23 8 -0.04 -0.05 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.08 0.03 -0.00 0.41 0.08 0.00 0.10 0.03 0.00 25 1 0.03 0.02 0.00 0.39 -0.29 -0.00 0.08 -0.04 0.00 26 1 0.05 -0.03 -0.00 -0.09 0.02 -0.00 0.00 0.00 0.00 27 1 0.07 -0.04 -0.00 0.02 0.01 -0.00 -0.08 0.02 0.00 28 1 0.02 0.02 0.00 -0.10 -0.02 0.00 0.44 0.07 0.00 29 1 -0.04 0.05 0.00 -0.08 0.06 -0.00 0.34 -0.26 -0.00 30 1 -0.01 0.46 -0.00 -0.00 0.05 -0.00 -0.00 -0.13 0.00 31 1 -0.40 -0.30 -0.33 -0.02 0.04 0.02 0.06 -0.15 -0.08 32 1 -0.40 -0.30 0.33 -0.02 0.04 -0.02 0.06 -0.15 0.08 73 74 75 A' A' A' Frequencies -- 1592.8445 1609.3234 1612.6028 Red. masses -- 5.2979 5.5006 5.7299 Frc consts -- 7.9196 8.3936 8.7791 IR Inten -- 481.0625 432.6601 803.0547 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 -0.02 -0.01 -0.00 0.01 0.00 0.00 3 6 0.11 0.29 0.00 0.02 0.15 -0.00 0.03 -0.07 -0.00 4 6 -0.05 -0.15 0.00 0.07 -0.11 0.00 -0.10 0.08 -0.00 5 6 0.20 0.13 -0.00 -0.02 0.08 0.00 0.09 -0.03 0.00 6 6 -0.11 -0.21 0.00 0.03 -0.17 -0.00 -0.04 0.08 0.00 7 6 -0.02 0.16 0.00 -0.08 0.13 -0.00 0.09 -0.08 0.00 8 6 -0.15 -0.17 -0.00 -0.01 -0.08 0.00 -0.06 0.03 -0.00 9 1 0.35 -0.04 -0.00 0.09 -0.07 -0.00 0.05 0.07 0.00 10 1 0.25 -0.08 -0.00 0.20 -0.12 0.00 -0.13 0.12 -0.00 11 6 0.10 -0.06 0.00 -0.08 0.10 0.00 0.03 -0.04 -0.00 12 6 -0.11 0.10 0.00 0.07 -0.05 -0.00 -0.04 0.06 -0.00 13 6 0.07 0.01 0.00 -0.13 -0.14 -0.00 0.08 -0.20 -0.00 14 6 -0.04 -0.01 -0.00 0.07 0.08 0.00 -0.21 0.20 0.00 15 6 0.07 0.05 0.00 -0.19 -0.14 -0.00 0.10 -0.13 0.00 16 6 -0.03 -0.09 0.00 0.10 0.27 -0.00 -0.01 0.27 -0.00 17 6 0.05 0.03 0.00 -0.09 -0.11 -0.00 0.19 -0.23 -0.00 18 6 -0.10 -0.02 -0.00 0.22 0.10 0.00 -0.12 0.10 -0.00 19 1 0.21 0.08 -0.00 -0.46 -0.11 -0.00 0.04 0.17 -0.00 20 1 0.02 0.07 -0.00 -0.12 -0.12 0.00 -0.30 0.21 0.00 21 7 -0.02 0.05 -0.00 0.02 -0.11 0.00 -0.08 -0.08 -0.00 22 8 0.01 -0.03 -0.00 -0.01 0.05 -0.00 0.02 -0.00 0.00 23 8 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.04 0.00 24 1 -0.10 -0.00 -0.00 0.28 -0.00 0.00 -0.01 -0.18 -0.00 25 1 -0.02 -0.03 0.00 0.11 0.04 -0.00 0.35 -0.30 0.00 26 1 0.26 -0.15 -0.00 -0.03 0.01 0.00 0.22 -0.12 0.00 27 1 -0.08 0.04 -0.00 0.33 -0.18 0.00 -0.12 0.05 0.00 28 1 -0.46 -0.06 0.00 -0.02 0.08 -0.00 -0.11 -0.09 -0.00 29 1 -0.17 -0.07 -0.00 -0.15 0.09 0.00 0.10 -0.12 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 -- 1639.4814 1667.2432 3024.6248 Red. masses -- 5.5474 4.7387 1.0326 Frc consts -- 8.7852 7.7608 5.5656 IR Inten -- 50.4304 67.6981 109.0503 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 -0.00 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 -0.23 0.12 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 0.22 -0.14 -0.00 0.08 -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 0.20 0.14 -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 0.03 -0.02 -0.00 -0.22 0.27 -0.00 0.00 -0.00 -0.00 12 6 0.02 0.01 0.00 0.22 -0.27 -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 -0.10 0.01 0.00 -0.00 0.00 0.00 15 6 -0.15 -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 -0.13 0.05 -0.00 0.07 -0.01 0.00 0.00 -0.00 -0.00 18 6 0.17 0.01 -0.00 -0.10 -0.03 0.00 -0.00 -0.00 -0.00 19 1 -0.21 -0.11 -0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 20 1 0.07 -0.14 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 0.13 0.09 -0.00 -0.13 -0.06 0.00 0.00 -0.00 0.00 25 1 -0.12 0.18 0.00 0.03 -0.11 -0.00 -0.00 -0.00 0.00 26 1 0.04 -0.01 -0.00 -0.51 0.19 0.00 0.00 0.00 -0.00 27 1 -0.04 0.03 -0.00 0.51 -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 0.16 -0.26 -0.00 0.02 -0.07 -0.00 0.00 -0.00 0.00 30 1 -0.01 -0.04 -0.00 0.00 -0.02 0.00 0.34 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 -- 3089.6191 3144.5153 3146.4668 Red. masses -- 1.1073 1.1018 1.0898 Frc consts -- 6.2277 6.4190 6.3568 IR Inten -- 40.9795 25.4555 1.8731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.09 -0.02 -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 -0.01 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.04 -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 0.01 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.09 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 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 0.00 0.00 -0.00 0.01 0.01 -0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.28 -0.42 0.00 27 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.48 0.70 0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.08 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 30 1 -0.00 -0.00 -0.02 0.94 0.09 -0.00 -0.01 -0.00 0.00 31 1 -0.23 -0.34 0.57 0.06 0.10 -0.19 -0.00 -0.00 0.00 32 1 0.23 0.34 0.57 0.06 0.10 0.19 -0.00 -0.00 -0.00 82 83 84 A' A' A' Frequencies -- 3157.3072 3167.6318 3177.7390 Red. masses -- 1.0856 1.0895 1.0872 Frc consts -- 6.3762 6.4411 6.4684 IR Inten -- 36.0504 12.6561 6.5106 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 0.04 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 0.01 0.00 0.04 -0.15 0.00 -0.00 0.01 -0.00 10 1 -0.05 -0.05 0.00 0.66 0.72 -0.00 0.05 0.05 -0.00 11 6 -0.03 -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 0.00 0.01 -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 0.01 -0.05 -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 -0.00 0.01 -0.00 25 1 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.05 -0.06 0.00 26 1 0.47 0.69 -0.00 0.02 0.02 0.00 0.08 0.12 -0.00 27 1 0.29 0.42 -0.00 0.04 0.06 0.00 0.01 0.01 -0.00 28 1 0.04 -0.14 -0.00 0.01 -0.04 -0.00 -0.19 0.66 -0.00 29 1 0.03 0.03 -0.00 0.05 0.05 -0.00 -0.48 -0.51 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 -- 3180.9755 3191.7008 3196.1296 Red. masses -- 1.0903 1.0942 1.0890 Frc consts -- 6.4998 6.5671 6.5544 IR Inten -- 9.3794 19.9023 6.3729 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 -0.04 -0.04 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.02 -0.06 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 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 -0.00 -0.01 -0.00 12 6 -0.00 -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 -0.06 -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 -0.13 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 25 1 0.65 0.73 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 26 1 0.04 0.06 -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 0.06 0.09 0.00 28 1 -0.01 0.03 0.00 -0.19 0.67 -0.00 0.00 -0.01 -0.00 29 1 -0.05 -0.05 -0.00 0.48 0.51 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 89 90 A' A' A' Frequencies -- 3211.5833 3223.6333 3224.0177 Red. masses -- 1.0915 1.0924 1.0931 Frc consts -- 6.6331 6.6886 6.6946 IR Inten -- 17.2156 0.1829 0.5255 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 0.10 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 -0.01 -0.01 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.03 -0.08 0.00 -0.01 0.02 -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 -0.01 -0.01 -0.00 -0.06 -0.06 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 19 1 -0.00 0.00 0.00 -0.01 0.03 0.00 -0.06 0.20 -0.00 20 1 -0.00 -0.00 0.00 0.15 0.17 -0.00 0.64 0.70 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 -0.30 0.91 -0.00 0.07 -0.21 0.00 25 1 -0.00 -0.00 -0.00 0.09 0.09 0.00 -0.03 -0.03 -0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 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 -- 864.461083 18236.725422 19089.687504 X 0.943904 0.330221 0.000000 Y -0.330221 0.943904 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) 0.10019 0.00475 0.00454 Rotational constants (GHZ): 2.08771 0.09896 0.09454 Zero-point vibrational energy 652294.1 (Joules/Mol) 155.90202 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.98 44.66 70.97 78.50 86.78 (Kelvin) 152.34 212.54 217.57 259.74 268.30 345.53 357.01 435.33 453.22 538.16 570.08 603.76 616.32 653.90 698.64 712.95 778.53 779.46 814.13 926.73 936.94 980.18 1018.97 1064.36 1113.55 1115.02 1174.71 1193.97 1202.72 1208.05 1240.12 1244.13 1278.29 1303.62 1380.37 1405.00 1419.50 1425.79 1438.49 1470.83 1472.68 1490.54 1605.35 1632.86 1639.52 1680.86 1713.41 1730.71 1736.53 1750.56 1803.30 1831.67 1864.99 1885.16 1919.16 1925.54 1938.22 1954.31 1987.82 2078.02 2096.86 2120.75 2138.83 2152.22 2152.87 2193.37 2219.53 2291.75 2315.46 2320.18 2358.85 2398.79 4351.76 4445.27 4524.26 4527.06 4542.66 4557.52 4572.06 4576.71 4592.15 4598.52 4620.75 4638.09 4638.64 Zero-point correction= 0.248446 (Hartree/Particle) Thermal correction to Energy= 0.264917 Thermal correction to Enthalpy= 0.265861 Thermal correction to Gibbs Free Energy= 0.201764 Sum of electronic and zero-point Energies= -859.758771 Sum of electronic and thermal Energies= -859.742300 Sum of electronic and thermal Enthalpies= -859.741355 Sum of electronic and thermal Free Energies= -859.805452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.238 62.501 134.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.509 Rotational 0.889 2.981 34.064 Vibrational 164.460 56.539 58.329 Vibration 1 0.593 1.986 6.553 Vibration 2 0.594 1.983 5.762 Vibration 3 0.595 1.978 4.844 Vibration 4 0.596 1.976 4.645 Vibration 5 0.597 1.973 4.447 Vibration 6 0.605 1.945 3.343 Vibration 7 0.617 1.905 2.701 Vibration 8 0.619 1.901 2.657 Vibration 9 0.629 1.866 2.323 Vibration 10 0.632 1.858 2.263 Vibration 11 0.657 1.779 1.802 Vibration 12 0.662 1.766 1.744 Vibration 13 0.694 1.669 1.403 Vibration 14 0.702 1.645 1.336 Vibration 15 0.745 1.525 1.063 Vibration 16 0.763 1.478 0.977 Vibration 17 0.782 1.428 0.893 Vibration 18 0.790 1.408 0.864 Vibration 19 0.813 1.351 0.782 Vibration 20 0.842 1.282 0.695 Vibration 21 0.851 1.260 0.669 Vibration 22 0.896 1.159 0.563 Vibration 23 0.897 1.158 0.562 Vibration 24 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.156639D-92 -92.805100 -213.691640 Total V=0 0.296401D+22 21.471880 49.440830 Vib (Bot) 0.157513-107 -107.802684 -248.224854 Vib (Bot) 1 0.994094D+01 0.997428 2.296662 Vib (Bot) 2 0.666995D+01 0.824123 1.897613 Vib (Bot) 3 0.419125D+01 0.622344 1.432999 Vib (Bot) 4 0.378696D+01 0.578291 1.331564 Vib (Bot) 5 0.342350D+01 0.534470 1.230663 Vib (Bot) 6 0.193600D+01 0.286905 0.660624 Vib (Bot) 7 0.137351D+01 0.137831 0.317367 Vib (Bot) 8 0.134042D+01 0.127240 0.292982 Vib (Bot) 9 0.111236D+01 0.046246 0.106486 Vib (Bot) 10 0.107462D+01 0.031255 0.071967 Vib (Bot) 11 0.816419D+00 -0.088087 -0.202827 Vib (Bot) 12 0.787237D+00 -0.103894 -0.239226 Vib (Bot) 13 0.627624D+00 -0.202300 -0.465814 Vib (Bot) 14 0.598529D+00 -0.222915 -0.513280 Vib (Bot) 15 0.485384D+00 -0.313914 -0.722815 Vib (Bot) 16 0.451070D+00 -0.345756 -0.796133 Vib (Bot) 17 0.418554D+00 -0.378248 -0.870949 Vib (Bot) 18 0.407276D+00 -0.390111 -0.898265 Vib (Bot) 19 0.375947D+00 -0.424873 -0.978307 Vib (Bot) 20 0.342775D+00 -0.464991 -1.070682 Vib (Bot) 21 0.332992D+00 -0.477566 -1.099637 Vib (Bot) 22 0.292491D+00 -0.533888 -1.229322 Vib (Bot) 23 0.291963D+00 -0.534672 -1.231127 Vib (Bot) 24 0.273104D+00 -0.563672 -1.297902 Vib (V=0) 0.298055D+07 6.474296 14.907617 Vib (V=0) 1 0.104535D+02 1.019262 2.346938 Vib (V=0) 2 0.718867D+01 0.856648 1.972506 Vib (V=0) 3 0.472097D+01 0.674031 1.552014 Vib (V=0) 4 0.431983D+01 0.635466 1.463215 Vib (V=0) 5 0.395982D+01 0.597675 1.376198 Vib (V=0) 6 0.249952D+01 0.397857 0.916101 Vib (V=0) 7 0.196168D+01 0.292629 0.673803 Vib (V=0) 8 0.193064D+01 0.285701 0.657850 Vib (V=0) 9 0.171957D+01 0.235420 0.542074 Vib (V=0) 10 0.168525D+01 0.226663 0.521912 Vib (V=0) 11 0.145736D+01 0.163567 0.376627 Vib (V=0) 12 0.143260D+01 0.156125 0.359491 Vib (V=0) 13 0.130244D+01 0.114758 0.264240 Vib (V=0) 14 0.127990D+01 0.107175 0.246779 Vib (V=0) 15 0.119685D+01 0.078039 0.179692 Vib (V=0) 16 0.117340D+01 0.069445 0.159903 Vib (V=0) 17 0.115206D+01 0.061477 0.141555 Vib (V=0) 18 0.114488D+01 0.058761 0.135302 Vib (V=0) 19 0.112557D+01 0.051372 0.118288 Vib (V=0) 20 0.110621D+01 0.043839 0.100943 Vib (V=0) 21 0.110074D+01 0.041683 0.095979 Vib (V=0) 22 0.107927D+01 0.033129 0.076283 Vib (V=0) 23 0.107900D+01 0.033022 0.076036 Vib (V=0) 24 0.106972D+01 0.029272 0.067401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160137D+09 8.204493 18.891543 Rotational 0.620999D+07 6.793091 15.641670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021682 -0.000000000 0.000120778 2 8 0.000089319 -0.000000000 -0.000037675 3 6 -0.000115330 -0.000000000 -0.000059009 4 6 0.000108607 0.000000000 0.000106076 5 6 -0.000029973 -0.000000000 -0.000111778 6 6 0.000082957 -0.000000000 0.000040824 7 6 -0.000095312 -0.000000000 -0.000023454 8 6 0.000064763 -0.000000000 0.000072218 9 1 0.000005223 0.000000000 -0.000028791 10 1 0.000016679 -0.000000000 -0.000012718 11 6 -0.000195100 0.000000000 0.000102594 12 6 0.000215540 0.000000000 -0.000090569 13 6 -0.000076016 -0.000000000 -0.000022157 14 6 0.000160696 -0.000000000 0.000036919 15 6 -0.000324239 -0.000000000 -0.000192852 16 6 0.000297476 -0.000000000 0.000177506 17 6 -0.000299914 -0.000000000 -0.000176818 18 6 0.000064107 0.000000000 0.000136740 19 1 0.000013051 0.000000000 -0.000038808 20 1 0.000087227 0.000000000 0.000038896 21 7 0.000196590 0.000000000 0.000123416 22 8 -0.000124290 -0.000000000 -0.000145334 23 8 -0.000175582 0.000000000 -0.000038232 24 1 0.000065435 0.000000000 0.000063843 25 1 -0.000022383 0.000000000 0.000034861 26 1 -0.000053176 -0.000000000 0.000014380 27 1 0.000059507 0.000000000 -0.000010782 28 1 0.000004763 -0.000000000 0.000033392 29 1 -0.000014867 0.000000000 -0.000034180 30 1 0.000000903 0.000000000 -0.000038497 31 1 0.000007510 0.000015198 -0.000020395 32 1 0.000007510 -0.000015198 -0.000020395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324239 RMS 0.000091591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195785 RMS 0.000043360 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 --- 0.00192 0.00278 0.00303 0.00426 0.01278 Eigenvalues --- 0.01453 0.01584 0.01685 0.01737 0.01742 Eigenvalues --- 0.01801 0.01977 0.02068 0.02094 0.02156 Eigenvalues --- 0.02168 0.02272 0.02371 0.02436 0.02605 Eigenvalues --- 0.02667 0.02773 0.02776 0.02806 0.02881 Eigenvalues --- 0.03157 0.08496 0.08542 0.10875 0.10959 Eigenvalues --- 0.11154 0.11430 0.11609 0.11688 0.11895 Eigenvalues --- 0.12120 0.12676 0.12731 0.12824 0.13747 Eigenvalues --- 0.16484 0.17002 0.17361 0.18178 0.18300 Eigenvalues --- 0.18682 0.18906 0.19395 0.19883 0.19918 Eigenvalues --- 0.21561 0.22309 0.22848 0.23521 0.24314 Eigenvalues --- 0.27302 0.28998 0.31244 0.32208 0.32610 Eigenvalues --- 0.33028 0.33836 0.34200 0.34285 0.35209 Eigenvalues --- 0.35396 0.35514 0.35633 0.35811 0.35972 Eigenvalues --- 0.36306 0.36421 0.36612 0.36901 0.37601 Eigenvalues --- 0.39211 0.40076 0.40850 0.41593 0.43786 Eigenvalues --- 0.43996 0.44814 0.45093 0.45715 0.49118 Eigenvalues --- 0.51058 0.51953 0.52513 0.55839 0.71533 Angle between quadratic step and forces= 30.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023245 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.20D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70291 -0.00005 0.00000 -0.00027 -0.00027 2.70264 R2 2.05394 0.00001 0.00000 0.00004 0.00004 2.05398 R3 2.06399 0.00002 0.00000 0.00008 0.00008 2.06407 R4 2.06399 0.00002 0.00000 0.00008 0.00008 2.06407 R5 2.56520 -0.00007 0.00000 -0.00025 -0.00025 2.56495 R6 2.65220 0.00002 0.00000 0.00011 0.00011 2.65231 R7 2.63708 -0.00000 0.00000 0.00005 0.00005 2.63713 R8 2.60509 -0.00007 0.00000 -0.00019 -0.00019 2.60490 R9 2.04671 0.00000 0.00000 0.00001 0.00001 2.04672 R10 2.66390 -0.00003 0.00000 -0.00004 -0.00004 2.66386 R11 2.04586 0.00003 0.00000 0.00010 0.00010 2.04596 R12 2.64783 0.00000 0.00000 0.00002 0.00002 2.64786 R13 2.75117 -0.00008 0.00000 -0.00033 -0.00033 2.75084 R14 2.62727 -0.00007 0.00000 -0.00018 -0.00018 2.62709 R15 2.04905 0.00002 0.00000 0.00006 0.00006 2.04911 R16 2.04180 0.00003 0.00000 0.00008 0.00008 2.04188 R17 2.54829 -0.00010 0.00000 -0.00013 -0.00013 2.54816 R18 2.05156 0.00005 0.00000 0.00018 0.00018 2.05174 R19 2.75048 -0.00011 0.00000 -0.00040 -0.00040 2.75008 R20 2.05013 0.00005 0.00000 0.00018 0.00018 2.05030 R21 2.66262 -0.00001 0.00000 0.00002 0.00002 2.66264 R22 2.66539 -0.00004 0.00000 -0.00004 -0.00004 2.66535 R23 2.61164 -0.00016 0.00000 -0.00044 -0.00044 2.61121 R24 2.04695 0.00003 0.00000 0.00010 0.00010 2.04705 R25 2.63145 0.00007 0.00000 0.00029 0.00029 2.63173 R26 2.04094 0.00006 0.00000 0.00019 0.00019 2.04113 R27 2.63771 0.00005 0.00000 0.00021 0.00021 2.63792 R28 2.74166 -0.00012 0.00000 -0.00043 -0.00043 2.74123 R29 2.60701 -0.00015 0.00000 -0.00038 -0.00038 2.60663 R30 2.04099 0.00006 0.00000 0.00020 0.00020 2.04119 R31 2.04379 0.00004 0.00000 0.00012 0.00012 2.04391 R32 2.33125 -0.00014 0.00000 -0.00019 -0.00019 2.33106 R33 2.33140 -0.00013 0.00000 -0.00019 -0.00019 2.33122 A1 1.84492 0.00005 0.00000 0.00031 0.00031 1.84523 A2 1.93750 0.00001 0.00000 0.00009 0.00009 1.93760 A3 1.93750 0.00001 0.00000 0.00009 0.00009 1.93760 A4 1.91290 -0.00002 0.00000 -0.00018 -0.00018 1.91272 A5 1.91290 -0.00002 0.00000 -0.00018 -0.00018 1.91272 A6 1.91681 -0.00001 0.00000 -0.00013 -0.00013 1.91668 A7 2.06918 0.00001 0.00000 0.00010 0.00010 2.06928 A8 2.02134 0.00003 0.00000 0.00015 0.00015 2.02148 A9 2.17696 -0.00000 0.00000 0.00000 0.00000 2.17696 A10 2.08489 -0.00003 0.00000 -0.00015 -0.00015 2.08474 A11 2.10265 0.00001 0.00000 0.00005 0.00005 2.10269 A12 2.07222 -0.00004 0.00000 -0.00035 -0.00035 2.07187 A13 2.10832 0.00003 0.00000 0.00030 0.00030 2.10862 A14 2.11576 0.00001 0.00000 0.00009 0.00009 2.11585 A15 2.06809 0.00000 0.00000 0.00003 0.00003 2.06813 A16 2.09933 -0.00002 0.00000 -0.00012 -0.00012 2.09921 A17 2.04726 -0.00002 0.00000 -0.00011 -0.00011 2.04715 A18 2.16062 -0.00001 0.00000 -0.00005 -0.00005 2.16057 A19 2.07530 0.00003 0.00000 0.00016 0.00016 2.07547 A20 2.13224 0.00001 0.00000 0.00006 0.00006 2.13231 A21 2.07899 -0.00000 0.00000 -0.00002 -0.00002 2.07897 A22 2.07195 -0.00001 0.00000 -0.00005 -0.00005 2.07190 A23 2.08357 0.00001 0.00000 0.00006 0.00006 2.08363 A24 2.11568 -0.00000 0.00000 -0.00003 -0.00003 2.11565 A25 2.08394 -0.00000 0.00000 -0.00003 -0.00003 2.08391 A26 2.21970 0.00005 0.00000 0.00031 0.00031 2.22001 A27 1.99116 0.00000 0.00000 0.00004 0.00004 1.99120 A28 2.07233 -0.00005 0.00000 -0.00035 -0.00035 2.07198 A29 2.20336 0.00003 0.00000 0.00022 0.00022 2.20359 A30 2.08092 -0.00003 0.00000 -0.00028 -0.00028 2.08064 A31 1.99890 0.00000 0.00000 0.00005 0.00005 1.99896 A32 2.06852 0.00003 0.00000 0.00017 0.00017 2.06868 A33 2.15967 -0.00003 0.00000 -0.00010 -0.00010 2.15958 A34 2.05500 0.00001 0.00000 -0.00007 -0.00007 2.05493 A35 2.12336 -0.00000 0.00000 -0.00001 -0.00001 2.12335 A36 2.07970 0.00002 0.00000 0.00013 0.00013 2.07983 A37 2.08013 -0.00002 0.00000 -0.00011 -0.00011 2.08001 A38 2.07487 0.00004 0.00000 0.00031 0.00031 2.07518 A39 2.11235 0.00005 0.00000 0.00049 0.00049 2.11283 A40 2.09597 -0.00009 0.00000 -0.00079 -0.00079 2.09517 A41 2.11490 -0.00009 0.00000 -0.00053 -0.00053 2.11437 A42 2.08458 0.00004 0.00000 0.00026 0.00026 2.08485 A43 2.08370 0.00004 0.00000 0.00026 0.00026 2.08396 A44 2.08224 0.00004 0.00000 0.00027 0.00027 2.08250 A45 2.09193 -0.00009 0.00000 -0.00077 -0.00077 2.09116 A46 2.10902 0.00006 0.00000 0.00051 0.00051 2.10952 A47 2.11600 0.00001 0.00000 0.00003 0.00003 2.11604 A48 2.10023 0.00001 0.00000 0.00004 0.00004 2.10027 A49 2.06695 -0.00001 0.00000 -0.00008 -0.00008 2.06688 A50 2.06841 -0.00011 0.00000 -0.00030 -0.00030 2.06811 A51 2.06805 -0.00009 0.00000 -0.00023 -0.00023 2.06782 A52 2.14673 0.00020 0.00000 0.00053 0.00053 2.14726 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06866 0.00000 0.00000 0.00002 0.00002 -1.06864 D3 1.06866 -0.00000 0.00000 -0.00002 -0.00002 1.06864 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 0.000196 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-5.236010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 -DE/DX = -0.0001 ! ! R2 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3955 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3786 -DE/DX = -0.0001 ! ! R9 R(4,29) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4097 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4012 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4559 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3903 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3485 -DE/DX = -0.0001 ! ! R18 R(11,27) 1.0856 -DE/DX = 0.0001 ! ! R19 R(12,13) 1.4555 -DE/DX = -0.0001 ! ! R20 R(12,26) 1.0849 -DE/DX = 0.0001 ! ! R21 R(13,14) 1.409 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4105 -DE/DX = 0.0 ! ! R23 R(14,15) 1.382 -DE/DX = -0.0002 ! ! R24 R(14,25) 1.0832 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3925 -DE/DX = 0.0001 ! ! R26 R(15,24) 1.08 -DE/DX = 0.0001 ! ! R27 R(16,17) 1.3958 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4508 -DE/DX = -0.0001 ! ! R29 R(17,18) 1.3796 -DE/DX = -0.0001 ! ! R30 R(17,20) 1.08 -DE/DX = 0.0001 ! ! R31 R(18,19) 1.0815 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2336 -DE/DX = -0.0001 ! ! R33 R(21,23) 1.2337 -DE/DX = -0.0001 ! ! A1 A(2,1,30) 105.7064 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0108 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.0108 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.6008 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.6008 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.8249 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5555 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.814 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.7305 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4555 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4727 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.7293 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.798 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2243 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.4929 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.2828 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2993 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.7945 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.9062 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.1686 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.1174 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7141 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3797 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.2195 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4008 -DE/DX = 0.0 ! ! A26 A(6,11,12) 127.1792 -DE/DX = 0.0 ! ! A27 A(6,11,27) 114.085 -DE/DX = 0.0 ! ! A28 A(12,11,27) 118.7358 -DE/DX = 0.0 ! ! A29 A(11,12,13) 126.2434 -DE/DX = 0.0 ! ! A30 A(11,12,26) 119.2279 -DE/DX = 0.0 ! ! A31 A(13,12,26) 114.5287 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.5172 -DE/DX = 0.0 ! ! A33 A(12,13,18) 123.7401 -DE/DX = 0.0 ! ! A34 A(14,13,18) 117.7427 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.6595 -DE/DX = 0.0 ! ! A36 A(13,14,25) 119.1581 -DE/DX = 0.0 ! ! A37 A(15,14,25) 119.1824 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.8816 -DE/DX = 0.0 ! ! A39 A(14,15,24) 121.0285 -DE/DX = 0.0001 ! ! A40 A(16,15,24) 120.09 -DE/DX = -0.0001 ! ! A41 A(15,16,17) 121.1749 -DE/DX = -0.0001 ! ! A42 A(15,16,21) 119.4379 -DE/DX = 0.0 ! ! A43 A(17,16,21) 119.3872 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.3035 -DE/DX = 0.0 ! ! A45 A(16,17,20) 119.8586 -DE/DX = -0.0001 ! ! A46 A(18,17,20) 120.8379 -DE/DX = 0.0001 ! ! A47 A(13,18,17) 121.2379 -DE/DX = 0.0 ! ! A48 A(13,18,19) 120.3344 -DE/DX = 0.0 ! ! A49 A(17,18,19) 118.4277 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.5111 -DE/DX = -0.0001 ! ! A51 A(16,21,23) 118.4904 -DE/DX = -0.0001 ! ! A52 A(22,21,23) 122.9985 -DE/DX = 0.0002 ! ! D1 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2295 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2295 -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 0.439367D+01 0.111676D+02 0.372511D+02 x -0.314462D+01 -0.799283D+01 -0.266612D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.306850D+01 -0.779935D+01 -0.260158D+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 0.395378D+03 0.585890D+02 0.651891D+02 aniso 0.561788D+03 0.832484D+02 0.926264D+02 xx 0.549827D+03 0.814759D+02 0.906542D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.146604D+03 0.217245D+02 0.241718D+02 zx 0.240586D+03 0.356512D+02 0.396673D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.489704D+03 0.725667D+02 0.807414D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01804258 -0.00000000 -0.00031647 8 -1.91981798 -0.00000000 -1.88457241 6 -1.22821880 -0.00000000 -4.35478210 6 -3.21598048 -0.00000000 -6.11062373 6 -2.71969534 -0.00000000 -8.66800546 6 -0.22031672 -0.00000000 -9.58967723 6 1.73315935 -0.00000000 -7.80223393 6 1.26384280 -0.00000000 -5.21722609 1 2.83500949 -0.00000000 -3.91323654 1 3.67717990 -0.00000000 -8.44982518 6 0.42438481 -0.00000000 -12.26424516 6 -1.18856366 -0.00000000 -14.23711085 6 -0.50044029 -0.00000000 -16.90012667 6 -2.44758287 -0.00000000 -18.71621741 6 -1.93378496 -0.00000000 -21.27681953 6 0.57537738 -0.00000000 -22.06966706 6 2.55731084 -0.00000000 -20.32913503 6 2.01590137 -0.00000000 -17.77896237 1 3.57200385 -0.00000000 -16.45396913 1 4.48881715 -0.00000000 -20.98862195 7 1.14082845 -0.00000000 -24.75238135 8 -0.63415492 -0.00000000 -26.26372716 8 3.37520342 -0.00000000 -25.41797075 1 -3.44154226 -0.00000000 -22.65236046 1 -4.39614762 -0.00000000 -18.08923688 1 -3.20729345 -0.00000000 -13.87968661 1 2.44137750 -0.00000000 -12.63925346 1 -4.29889348 -0.00000000 -9.96864963 1 -5.14149671 -0.00000000 -5.41679989 1 -0.96170148 0.00000000 1.80488939 1 1.19509177 -1.68891378 -0.14929543 1 1.19509177 1.68891378 -0.14929543 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.439367D+01 0.111676D+02 0.372511D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.439367D+01 0.111676D+02 0.372511D+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 0.395378D+03 0.585890D+02 0.651891D+02 aniso 0.561788D+03 0.832484D+02 0.926264D+02 xx 0.278515D+03 0.412717D+02 0.459209D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.146604D+03 0.217245D+02 0.241718D+02 zx -0.241580D+02 -0.357984D+01 -0.398311D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.761016D+03 0.112771D+03 0.125475D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\30- Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C15H13O3N trans-Knoevenagel 1 Cs (H2O)\\0,1\C,0.00678 79069,0.,-0.0067165\O,0.0042517113,0.,1.4235997758\C,1.1954167643,0.,2 .0745853171\C,1.1258027557,0.,3.476342741\C,2.2778006518,0.,4.23351806 3\C,3.5505775261,0.,3.6275265844\C,3.5955516711,0.,2.2270753916\C,2.44 30575013,0.,1.4494761113\H,2.5298440929,0.,0.3724923698\H,4.5592778856 ,0.,1.7301278849\C,4.8018092598,0.,4.3717994123\C,4.9529118422,0.,5.71 18060244\C,6.2158158539,0.,6.4353638915\C,6.1840323414,0.,7.8440036478 \C,7.3437221739,0.,8.5957363385\C,8.5713238707,0.,7.9384294282\C,8.644 5822957,0.,6.5445373969\C,7.4786380432,0.,5.8071167727\H,7.5519023618, 0.,4.7280760718\H,9.6081889613,0.,6.0567258569\N,9.7963521466,0.,8.715 7283052\O,9.7127747028,0.,9.9465389301\O,10.8742020819,0.,8.115463401\ H,7.3074693826,0.,9.6751478052\H,5.2264328338,0.,8.350289388\H,4.07147 3172,0.,6.3442867853\H,5.6892657465,0.,3.7464751504\H,2.1867788223,0., 5.3123072779\H,0.1514050737,0.,3.9491956093\H,-1.039003671,0.,-0.30280 25458\H,0.4982176382,0.8937346856,-0.3974543074\H,0.4982176382,-0.8937 346856,-0.3974543074\\Version=ES64L-G16RevC.01\State=1-A'\HF=-860.0072 164\RMSD=2.332e-09\RMSF=9.159e-05\ZeroPoint=0.2484457\Thermal=0.264916 9\ETot=-859.7422995\HTot=-859.7413553\GTot=-859.805452\Dipole=-3.14462 12,0.,-3.0685019\DipoleDeriv=0.3148972,0.,0.0221489,0.,0.3842219,0.,0. 7142549,0.,1.4703129,-2.4663004,0.,-1.7964048,0.,-0.3324051,0.,-1.5051 398,0.,-2.0908336,2.3534524,0.,1.7402339,0.,0.1396549,0.,1.1569089,0., 1.1582033,-0.2613905,0.,-0.2400648,0.,-0.2117862,0.,-1.0095431,0.,-0.8 129151,0.773639,0.,0.4196586,0.,-0.1258262,0.,-0.0745624,0.,-0.0128465 ,-1.0681561,0.,-0.7023663,0.,-0.0352143,0.,-0.4559804,0.,-0.661663,0.3 123813,0.,0.2337767,0.,-0.1469326,0.,0.6312556,0.,0.7825811,-1.1118554 ,0.,-0.8846542,0.,-0.2221131,0.,0.1634403,0.,0.0008764,0.0999905,0.,-0 .0166983,0.,0.1934008,0.,-0.0483922,0.,-0.1003644,-0.0554017,0.,0.1034 277,0.,0.1679413,0.,0.0633744,0.,0.0688414,1.2023709,0.,0.9294811,0.,- 0.1116727,0.,1.5733677,0.,1.5327294,-0.8393455,0.,-0.8799583,0.,-0.215 1364,0.,-1.9842636,0.,-1.6096158,1.8861433,0.,1.5187957,0.,0.0674294,0 .,1.2430907,0.,1.2496908,-0.4745149,0.,-0.6777582,0.,-0.1834085,0.,-1. 158646,0.,-1.0976054,1.1128916,0.,1.0274137,0.,-0.0711043,0.,0.1019935 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WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 4 hours 21 minutes 2.9 seconds. Elapsed time: 0 days 4 hours 21 minutes 50.8 seconds. File lengths (MBytes): RWF= 1002 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 00:47:33 2025.