Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128780/Gau-185214.inp" -scrdir="/scratch/webmo-1704971/128780/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 185215. 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 8-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; --------------------------------------- C14H11O3N endo product (B3LYP/6-31G(d)) --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 N 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 O 5 B5 4 A4 2 D3 0 C 5 B6 6 A5 4 D4 0 H 7 B7 5 A6 6 D5 0 C 7 B8 5 A7 6 D6 0 H 9 B9 7 A8 5 D7 0 O 9 B10 7 A9 5 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 C 12 B13 1 A12 2 D11 0 H 14 B14 12 A13 1 D12 0 C 9 B15 7 A14 5 D13 0 H 16 B16 9 A15 7 D14 0 C 4 B17 2 A16 3 D15 0 C 18 B18 4 A17 2 D16 0 C 19 B19 18 A18 4 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 4 A21 2 D20 0 H 23 B23 18 A22 4 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51458 B2 1.20581 B3 1.40769 B4 1.40785 B5 1.20577 B6 1.51416 B7 1.08922 B8 1.57796 B9 1.08481 B10 1.43801 B11 1.57881 B12 1.08485 B13 1.51931 B14 1.08012 B15 1.51934 B16 1.08009 B17 1.43138 B18 1.39207 B19 1.38951 B20 1.39083 B21 1.39094 B22 1.3922 B23 1.0812 B24 1.08317 B25 1.08328 B26 1.0832 B27 1.0809 B28 1.08909 A1 126.84769 A2 125.04883 A3 112.78415 A4 125.02997 A5 126.86159 A6 109.73896 A7 116.51621 A8 115.32133 A9 99.39374 A10 116.58324 A11 115.30062 A12 108.09464 A13 125.48233 A14 108.12401 A15 125.46111 A16 123.72312 A17 119.97404 A18 119.56298 A19 120.32734 A20 119.78031 A21 119.59287 A22 119.9381 A23 119.50325 A24 120.11084 A25 119.49658 A26 119.97158 A27 109.64691 D1 -179.88116 D2 178.56635 D3 -178.54234 D4 -179.80312 D5 -57.43102 D6 67.85168 D7 -90.51236 D8 150.38889 D9 -67.85619 D10 90.69163 D11 -44.25983 D12 102.42437 D13 44.43312 D14 -102.16871 D15 0.84307 D16 48.8504 D17 -179.79726 D18 -0.3674 D19 0.19139 D20 -131.13009 D21 -0.56625 D22 179.74993 D23 -179.84722 D24 179.68763 D25 -0.62111 D26 57.45829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 estimate D2E/DX2 ! ! R2 R(1,7) 1.5358 estimate D2E/DX2 ! ! R3 R(1,12) 1.5788 estimate D2E/DX2 ! ! R4 R(1,29) 1.0891 estimate D2E/DX2 ! ! R5 R(2,3) 1.2058 estimate D2E/DX2 ! ! R6 R(2,4) 1.4077 estimate D2E/DX2 ! ! R7 R(4,5) 1.4079 estimate D2E/DX2 ! ! R8 R(4,18) 1.4314 estimate D2E/DX2 ! ! R9 R(5,6) 1.2058 estimate D2E/DX2 ! ! R10 R(5,7) 1.5142 estimate D2E/DX2 ! ! R11 R(7,8) 1.0892 estimate D2E/DX2 ! ! R12 R(7,9) 1.578 estimate D2E/DX2 ! ! R13 R(9,10) 1.0848 estimate D2E/DX2 ! ! R14 R(9,11) 1.438 estimate D2E/DX2 ! ! R15 R(9,16) 1.5193 estimate D2E/DX2 ! ! R16 R(11,12) 1.4377 estimate D2E/DX2 ! ! R17 R(12,13) 1.0848 estimate D2E/DX2 ! ! R18 R(12,14) 1.5193 estimate D2E/DX2 ! ! R19 R(14,15) 1.0801 estimate D2E/DX2 ! ! R20 R(14,16) 1.3309 estimate D2E/DX2 ! ! R21 R(16,17) 1.0801 estimate D2E/DX2 ! ! R22 R(18,19) 1.3921 estimate D2E/DX2 ! ! R23 R(18,23) 1.3922 estimate D2E/DX2 ! ! R24 R(19,20) 1.3895 estimate D2E/DX2 ! ! R25 R(19,28) 1.0809 estimate D2E/DX2 ! ! R26 R(20,21) 1.3908 estimate D2E/DX2 ! ! R27 R(20,27) 1.0832 estimate D2E/DX2 ! ! R28 R(21,22) 1.3909 estimate D2E/DX2 ! ! R29 R(21,26) 1.0833 estimate D2E/DX2 ! ! R30 R(22,23) 1.3893 estimate D2E/DX2 ! ! R31 R(22,25) 1.0832 estimate D2E/DX2 ! ! R32 R(23,24) 1.0812 estimate D2E/DX2 ! ! A1 A(2,1,7) 105.4854 estimate D2E/DX2 ! ! A2 A(2,1,12) 116.5832 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.6469 estimate D2E/DX2 ! ! A4 A(7,1,12) 101.1084 estimate D2E/DX2 ! ! A5 A(7,1,29) 114.2371 estimate D2E/DX2 ! ! A6 A(12,1,29) 109.6577 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.8477 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.1034 estimate D2E/DX2 ! ! A9 A(3,2,4) 125.0488 estimate D2E/DX2 ! ! A10 A(2,4,5) 112.7841 estimate D2E/DX2 ! ! A11 A(2,4,18) 123.7231 estimate D2E/DX2 ! ! A12 A(5,4,18) 123.4512 estimate D2E/DX2 ! ! A13 A(4,5,6) 125.03 estimate D2E/DX2 ! ! A14 A(4,5,7) 108.1082 estimate D2E/DX2 ! ! A15 A(6,5,7) 126.8616 estimate D2E/DX2 ! ! A16 A(1,7,5) 105.5024 estimate D2E/DX2 ! ! A17 A(1,7,8) 114.1762 estimate D2E/DX2 ! ! A18 A(1,7,9) 101.1612 estimate D2E/DX2 ! ! A19 A(5,7,8) 109.739 estimate D2E/DX2 ! ! A20 A(5,7,9) 116.5162 estimate D2E/DX2 ! ! A21 A(8,7,9) 109.6151 estimate D2E/DX2 ! ! A22 A(7,9,10) 115.3213 estimate D2E/DX2 ! ! A23 A(7,9,11) 99.3937 estimate D2E/DX2 ! ! A24 A(7,9,16) 108.124 estimate D2E/DX2 ! ! A25 A(10,9,11) 111.3393 estimate D2E/DX2 ! ! A26 A(10,9,16) 118.2835 estimate D2E/DX2 ! ! A27 A(11,9,16) 101.9454 estimate D2E/DX2 ! ! A28 A(9,11,12) 96.5015 estimate D2E/DX2 ! ! A29 A(1,12,11) 99.4389 estimate D2E/DX2 ! ! A30 A(1,12,13) 115.3006 estimate D2E/DX2 ! ! A31 A(1,12,14) 108.0946 estimate D2E/DX2 ! ! A32 A(11,12,13) 111.3378 estimate D2E/DX2 ! ! A33 A(11,12,14) 101.9148 estimate D2E/DX2 ! ! A34 A(13,12,14) 118.3212 estimate D2E/DX2 ! ! A35 A(12,14,15) 125.4823 estimate D2E/DX2 ! ! A36 A(12,14,16) 105.5627 estimate D2E/DX2 ! ! A37 A(15,14,16) 128.7168 estimate D2E/DX2 ! ! A38 A(9,16,14) 105.5372 estimate D2E/DX2 ! ! A39 A(9,16,17) 125.4611 estimate D2E/DX2 ! ! A40 A(14,16,17) 128.7507 estimate D2E/DX2 ! ! A41 A(4,18,19) 119.974 estimate D2E/DX2 ! ! A42 A(4,18,23) 119.5929 estimate D2E/DX2 ! ! A43 A(19,18,23) 120.4331 estimate D2E/DX2 ! ! A44 A(18,19,20) 119.563 estimate D2E/DX2 ! ! A45 A(18,19,28) 119.9716 estimate D2E/DX2 ! ! A46 A(20,19,28) 120.4603 estimate D2E/DX2 ! ! A47 A(19,20,21) 120.3273 estimate D2E/DX2 ! ! A48 A(19,20,27) 119.4966 estimate D2E/DX2 ! ! A49 A(21,20,27) 120.1761 estimate D2E/DX2 ! ! A50 A(20,21,22) 119.7803 estimate D2E/DX2 ! ! A51 A(20,21,26) 120.1108 estimate D2E/DX2 ! ! A52 A(22,21,26) 120.1088 estimate D2E/DX2 ! ! A53 A(21,22,23) 120.3071 estimate D2E/DX2 ! ! A54 A(21,22,25) 120.1895 estimate D2E/DX2 ! ! A55 A(23,22,25) 119.5033 estimate D2E/DX2 ! ! A56 A(18,23,22) 119.5877 estimate D2E/DX2 ! ! A57 A(18,23,24) 119.9381 estimate D2E/DX2 ! ! A58 A(22,23,24) 120.4702 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.091 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 0.8066 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -67.8562 estimate D2E/DX2 ! ! D4 D(12,1,2,4) 112.0415 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 57.4583 estimate D2E/DX2 ! ! D6 D(29,1,2,4) -122.6441 estimate D2E/DX2 ! ! D7 D(2,1,7,5) -0.0629 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -120.6401 estimate D2E/DX2 ! ! D9 D(2,1,7,9) 121.7377 estimate D2E/DX2 ! ! D10 D(12,1,7,5) -121.9075 estimate D2E/DX2 ! ! D11 D(12,1,7,8) 117.5153 estimate D2E/DX2 ! ! D12 D(12,1,7,9) -0.107 estimate D2E/DX2 ! ! D13 D(29,1,7,5) 120.424 estimate D2E/DX2 ! ! D14 D(29,1,7,8) -0.1532 estimate D2E/DX2 ! ! D15 D(29,1,7,9) -117.7755 estimate D2E/DX2 ! ! D16 D(2,1,12,11) -150.1921 estimate D2E/DX2 ! ! D17 D(2,1,12,13) 90.6916 estimate D2E/DX2 ! ! D18 D(2,1,12,14) -44.2598 estimate D2E/DX2 ! ! D19 D(7,1,12,11) -36.4572 estimate D2E/DX2 ! ! D20 D(7,1,12,13) -155.5735 estimate D2E/DX2 ! ! D21 D(7,1,12,14) 69.4751 estimate D2E/DX2 ! ! D22 D(29,1,12,11) 84.4988 estimate D2E/DX2 ! ! D23 D(29,1,12,13) -34.6174 estimate D2E/DX2 ! ! D24 D(29,1,12,14) -169.5689 estimate D2E/DX2 ! ! D25 D(1,2,4,5) -1.3336 estimate D2E/DX2 ! ! D26 D(1,2,4,18) -179.0569 estimate D2E/DX2 ! ! D27 D(3,2,4,5) 178.5663 estimate D2E/DX2 ! ! D28 D(3,2,4,18) 0.8431 estimate D2E/DX2 ! ! D29 D(2,4,5,6) -178.5423 estimate D2E/DX2 ! ! D30 D(2,4,5,7) 1.2919 estimate D2E/DX2 ! ! D31 D(18,4,5,6) -0.8119 estimate D2E/DX2 ! ! D32 D(18,4,5,7) 179.0224 estimate D2E/DX2 ! ! D33 D(2,4,18,19) 48.8504 estimate D2E/DX2 ! ! D34 D(2,4,18,23) -131.1301 estimate D2E/DX2 ! ! D35 D(5,4,18,19) -128.6337 estimate D2E/DX2 ! ! D36 D(5,4,18,23) 51.3859 estimate D2E/DX2 ! ! D37 D(4,5,7,1) -0.7013 estimate D2E/DX2 ! ! D38 D(4,5,7,8) 122.7386 estimate D2E/DX2 ! ! D39 D(4,5,7,9) -111.9787 estimate D2E/DX2 ! ! D40 D(6,5,7,1) 179.129 estimate D2E/DX2 ! ! D41 D(6,5,7,8) -57.431 estimate D2E/DX2 ! ! D42 D(6,5,7,9) 67.8517 estimate D2E/DX2 ! ! D43 D(1,7,9,10) 155.7281 estimate D2E/DX2 ! ! D44 D(1,7,9,11) 36.6294 estimate D2E/DX2 ! ! D45 D(1,7,9,16) -69.3264 estimate D2E/DX2 ! ! D46 D(5,7,9,10) -90.5124 estimate D2E/DX2 ! ! D47 D(5,7,9,11) 150.3889 estimate D2E/DX2 ! ! D48 D(5,7,9,16) 44.4331 estimate D2E/DX2 ! ! D49 D(8,7,9,10) 34.8329 estimate D2E/DX2 ! ! D50 D(8,7,9,11) -84.2659 estimate D2E/DX2 ! ! D51 D(8,7,9,16) 169.7784 estimate D2E/DX2 ! ! D52 D(7,9,11,12) -61.3593 estimate D2E/DX2 ! ! D53 D(10,9,11,12) 176.632 estimate D2E/DX2 ! ! D54 D(16,9,11,12) 49.5741 estimate D2E/DX2 ! ! D55 D(7,9,16,14) 72.488 estimate D2E/DX2 ! ! D56 D(7,9,16,17) -102.1687 estimate D2E/DX2 ! ! D57 D(10,9,16,14) -154.1069 estimate D2E/DX2 ! ! D58 D(10,9,16,17) 31.2363 estimate D2E/DX2 ! ! D59 D(11,9,16,14) -31.6812 estimate D2E/DX2 ! ! D60 D(11,9,16,17) 153.662 estimate D2E/DX2 ! ! D61 D(9,11,12,1) 61.2959 estimate D2E/DX2 ! ! D62 D(9,11,12,13) -176.6946 estimate D2E/DX2 ! ! D63 D(9,11,12,14) -49.6117 estimate D2E/DX2 ! ! D64 D(1,12,14,15) 102.4244 estimate D2E/DX2 ! ! D65 D(1,12,14,16) -72.3679 estimate D2E/DX2 ! ! D66 D(11,12,14,15) -153.3777 estimate D2E/DX2 ! ! D67 D(11,12,14,16) 31.83 estimate D2E/DX2 ! ! D68 D(13,12,14,15) -30.9552 estimate D2E/DX2 ! ! D69 D(13,12,14,16) 154.2526 estimate D2E/DX2 ! ! D70 D(12,14,16,9) -0.0835 estimate D2E/DX2 ! ! D71 D(12,14,16,17) 174.3352 estimate D2E/DX2 ! ! D72 D(15,14,16,9) -174.6478 estimate D2E/DX2 ! ! D73 D(15,14,16,17) -0.2291 estimate D2E/DX2 ! ! D74 D(4,18,19,20) -179.7973 estimate D2E/DX2 ! ! D75 D(4,18,19,28) -0.6211 estimate D2E/DX2 ! ! D76 D(23,18,19,20) 0.1831 estimate D2E/DX2 ! ! D77 D(23,18,19,28) 179.3592 estimate D2E/DX2 ! ! D78 D(4,18,23,22) -179.8433 estimate D2E/DX2 ! ! D79 D(4,18,23,24) -0.5662 estimate D2E/DX2 ! ! D80 D(19,18,23,22) 0.1763 estimate D2E/DX2 ! ! D81 D(19,18,23,24) 179.4534 estimate D2E/DX2 ! ! D82 D(18,19,20,21) -0.3674 estimate D2E/DX2 ! ! D83 D(18,19,20,27) 179.6876 estimate D2E/DX2 ! ! D84 D(28,19,20,21) -179.5394 estimate D2E/DX2 ! ! D85 D(28,19,20,27) 0.5156 estimate D2E/DX2 ! ! D86 D(19,20,21,22) 0.1914 estimate D2E/DX2 ! ! D87 D(19,20,21,26) -179.8472 estimate D2E/DX2 ! ! D88 D(27,20,21,22) -179.864 estimate D2E/DX2 ! ! D89 D(27,20,21,26) 0.0974 estimate D2E/DX2 ! ! D90 D(20,21,22,23) 0.1722 estimate D2E/DX2 ! ! D91 D(20,21,22,25) -179.9329 estimate D2E/DX2 ! ! D92 D(26,21,22,23) -179.7892 estimate D2E/DX2 ! ! D93 D(26,21,22,25) 0.1057 estimate D2E/DX2 ! ! D94 D(21,22,23,18) -0.3544 estimate D2E/DX2 ! ! D95 D(21,22,23,24) -179.6276 estimate D2E/DX2 ! ! D96 D(25,22,23,18) 179.7499 estimate D2E/DX2 ! ! D97 D(25,22,23,24) 0.4768 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= 174 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514584 3 8 0 0.964928 0.000000 2.237696 4 7 0 -1.338000 0.002390 1.951999 5 6 0 -2.259381 0.034245 0.888004 6 8 0 -3.458353 0.067452 1.011472 7 6 0 -1.479879 0.023479 -0.410053 8 1 0 -1.788082 -0.826692 -1.017195 9 6 0 -1.535914 1.341156 -1.276401 10 1 0 -2.335926 1.381782 -2.007934 11 8 0 -0.248883 1.258732 -1.912508 12 6 0 0.532194 1.307766 -0.706514 13 1 0 1.594857 1.317230 -0.924574 14 6 0 -0.067848 2.507253 0.007274 15 1 0 0.446964 3.134918 0.719781 16 6 0 -1.351038 2.527306 -0.345125 17 1 0 -2.140110 3.172811 0.011655 18 6 0 -1.723416 0.022674 3.330366 19 6 0 -1.149513 0.946324 4.199486 20 6 0 -1.526822 0.955673 5.536754 21 6 0 -2.477032 0.054247 6.004677 22 6 0 -3.048793 -0.863280 5.129489 23 6 0 -2.672385 -0.885217 3.792338 24 1 0 -3.119488 -1.593303 3.108448 25 1 0 -3.790221 -1.567574 5.486562 26 1 0 -2.770407 0.066263 7.047401 27 1 0 -1.075832 1.671488 6.213166 28 1 0 -0.405848 1.640972 3.835094 29 1 0 0.551729 -0.864651 -0.366176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514584 0.000000 3 O 2.436877 1.205810 0.000000 4 N 2.366548 1.407687 2.320584 0.000000 5 C 2.427865 2.344905 3.495571 1.407850 0.000000 6 O 3.603863 3.495408 4.590598 2.320499 1.205769 7 C 1.535818 2.427925 3.603916 2.366403 1.514164 8 H 2.217057 3.207891 4.342442 3.115456 2.143156 9 C 2.405604 3.456491 4.516834 3.500575 2.629842 10 H 3.376044 4.446797 5.552507 4.310411 3.195022 11 O 2.303049 3.659414 4.503547 4.207016 3.658461 12 C 1.578811 2.631874 3.250521 3.502759 3.457923 13 H 2.265723 3.198149 3.483082 4.313366 4.448218 14 C 2.508181 2.926244 3.511087 3.416077 3.419689 15 H 3.247395 3.264843 3.521373 3.810143 4.119075 16 C 2.886466 3.416298 4.292078 3.413524 2.925926 17 H 3.827132 4.111642 4.966211 3.802615 3.260799 18 C 3.749936 2.503546 2.902006 1.431382 2.500505 19 C 4.455625 3.070116 3.035624 2.444942 3.609655 20 C 5.822383 4.407079 4.243337 3.714145 4.795472 21 C 6.495751 5.128310 5.102958 4.210022 5.121340 22 C 6.029266 4.807070 5.021720 3.711151 4.406690 23 C 4.723036 3.621244 4.053463 2.440343 3.074270 24 H 4.683190 3.848405 4.469819 2.656560 2.884280 25 H 6.850213 5.709612 5.968573 4.579444 5.104511 26 H 7.572675 6.188021 6.090187 5.293297 6.180643 27 H 6.523398 5.101761 4.771052 4.583903 5.695499 28 H 4.191115 2.870935 2.668988 2.664565 3.834383 29 H 1.089088 2.142262 2.774618 3.113964 3.206762 6 7 8 9 10 6 O 0.000000 7 C 2.436601 0.000000 8 H 2.775750 1.089221 0.000000 9 C 3.248454 1.577964 2.197803 0.000000 10 H 3.479097 2.265177 2.481743 1.084809 0.000000 11 O 4.502166 2.301862 2.742209 1.438011 2.092844 12 C 4.518221 2.405352 3.167983 2.145450 3.150442 13 H 5.553841 3.375281 4.006153 3.150569 4.077854 14 C 4.296111 2.887408 3.888950 2.272184 3.236035 15 H 4.974529 3.830183 4.868971 3.336785 4.272985 16 C 3.511696 2.507980 3.448476 1.519344 2.246589 17 H 3.518616 3.245310 4.144693 2.319290 2.706450 18 C 2.896425 3.748339 4.430225 4.795399 5.542543 19 C 4.033186 4.712604 5.546632 5.503684 6.334766 20 C 4.999792 6.019610 6.797009 6.824057 7.599903 21 C 5.088739 6.491843 7.110373 7.453586 8.123065 22 C 4.241705 5.825320 6.274747 6.941452 7.516068 23 C 3.042784 4.461825 4.890503 5.651585 6.236636 24 H 2.696340 4.205015 4.402416 5.508689 5.970131 25 H 4.775968 6.529870 6.845168 7.699368 8.184200 26 H 6.075007 7.568416 8.173130 8.510876 9.160701 27 H 5.941966 6.837121 7.682860 7.510953 8.322154 28 H 4.445963 4.668093 5.616462 5.243503 6.159006 29 H 4.341369 2.217686 2.428988 3.170544 4.010035 11 12 13 14 15 11 O 0.000000 12 C 1.437674 0.000000 13 H 2.092561 1.084847 0.000000 14 C 2.297202 1.519313 2.247017 0.000000 15 H 3.306543 2.319497 2.706576 1.080122 0.000000 16 C 2.297980 2.272541 3.237027 1.330850 2.176242 17 H 3.307997 3.336970 4.274305 2.176524 2.682505 18 C 5.584784 4.799546 5.548994 4.467324 4.605624 19 C 6.185888 5.198809 5.824529 4.602298 4.409879 20 C 7.564157 6.583457 7.185009 5.925467 5.643418 21 C 8.312476 7.461021 8.135720 6.913050 6.780149 22 C 7.869698 7.183024 7.935350 6.817889 6.903002 23 C 6.558592 5.942909 6.731224 5.711320 5.944109 24 H 6.448603 6.025356 6.852848 5.978658 6.386031 25 H 8.676134 8.081153 8.855723 7.777074 7.923975 26 H 9.384031 8.518903 9.174576 7.926264 7.733492 27 H 8.178068 7.113369 7.629248 6.342526 5.885390 28 H 5.762436 4.649425 5.173207 3.939149 3.558699 29 H 2.746066 2.199002 2.482042 3.448634 4.145701 16 17 18 19 20 16 C 0.000000 17 H 1.080094 0.000000 18 C 4.463303 4.594653 0.000000 19 C 4.815974 4.845251 1.392072 0.000000 20 C 6.090765 5.984859 2.403598 1.389508 0.000000 21 C 6.906799 6.764264 2.778646 2.411809 1.390835 22 C 6.659567 6.580878 2.403826 2.783314 2.406419 23 C 5.523573 5.571756 1.392201 2.416495 2.782836 24 H 5.659859 5.767595 2.147009 3.394241 3.864005 25 H 7.531681 7.427565 3.383748 3.866469 3.390025 26 H 7.919645 7.716841 3.861921 3.392996 2.149328 27 H 6.619618 6.468802 3.383561 2.141541 1.083197 28 H 4.376437 4.469103 2.147003 1.080905 2.149852 29 H 3.889259 4.867223 4.430357 5.197993 6.517556 21 22 23 24 25 21 C 0.000000 22 C 1.390943 0.000000 23 C 2.411473 1.389294 0.000000 24 H 3.393422 2.150008 1.081199 0.000000 25 H 2.150166 1.083165 2.141393 2.471026 0.000000 26 H 1.083276 2.149404 3.392692 4.288516 2.479045 27 H 2.149952 3.389982 3.866022 4.947187 4.288051 28 H 3.393316 3.864181 3.394207 4.283969 4.947332 29 H 7.113757 6.570091 5.261993 5.107032 7.321282 26 27 28 29 26 H 0.000000 27 H 2.478765 0.000000 28 H 4.288329 2.470838 0.000000 29 H 8.177060 7.236622 4.984553 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817864 -0.408219 -1.110124 2 6 0 0.396835 -0.908118 -0.952825 3 8 0 -0.016502 -2.008555 -1.221467 4 7 0 -0.380666 0.141736 -0.428534 5 6 0 0.371162 1.306054 -0.181227 6 8 0 -0.067106 2.325942 0.289548 7 6 0 1.800938 1.041611 -0.603722 8 1 0 2.107083 1.777151 -1.346459 9 6 0 2.875525 0.974790 0.549867 10 1 0 3.350617 1.918302 0.796611 11 8 0 3.808608 0.060502 -0.051222 12 6 0 2.902018 -1.050107 -0.158686 13 1 0 3.400560 -1.930083 -0.551103 14 6 0 2.319752 -1.116485 1.243053 15 1 0 1.924715 -2.003303 1.716511 16 6 0 2.302051 0.139702 1.682193 17 1 0 1.886286 0.529328 2.599763 18 6 0 -1.775517 0.024807 -0.129247 19 6 0 -2.239003 -1.056957 0.614279 20 6 0 -3.595365 -1.164218 0.896255 21 6 0 -4.485048 -0.194472 0.446280 22 6 0 -4.013992 0.885510 -0.292954 23 6 0 -2.660634 0.997385 -0.586286 24 1 0 -2.290760 1.838871 -1.155572 25 1 0 -4.700847 1.645119 -0.645759 26 1 0 -5.541439 -0.280293 0.670242 27 1 0 -3.955531 -2.009070 1.470556 28 1 0 -1.546695 -1.813199 0.956569 29 1 0 2.131143 -0.515783 -2.147620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0616584 0.2986709 0.2730475 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1303.4410089624 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.507636494 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0089 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16399 -19.14384 -19.14379 -14.39660 -10.31027 Alpha occ. eigenvalues -- -10.31024 -10.26258 -10.26249 -10.23672 -10.21869 Alpha occ. eigenvalues -- -10.21846 -10.20506 -10.20415 -10.19653 -10.19635 Alpha occ. eigenvalues -- -10.19487 -10.19462 -10.19390 -1.07720 -1.06720 Alpha occ. eigenvalues -- -1.05554 -0.96455 -0.86626 -0.83292 -0.79619 Alpha occ. eigenvalues -- -0.76485 -0.75437 -0.74728 -0.67236 -0.64792 Alpha occ. eigenvalues -- -0.62578 -0.60008 -0.59849 -0.57127 -0.56561 Alpha occ. eigenvalues -- -0.55451 -0.51628 -0.50412 -0.48710 -0.46747 Alpha occ. eigenvalues -- -0.46084 -0.45672 -0.44257 -0.44002 -0.43197 Alpha occ. eigenvalues -- -0.42358 -0.42130 -0.41327 -0.40890 -0.39257 Alpha occ. eigenvalues -- -0.38641 -0.37310 -0.36775 -0.36180 -0.35578 Alpha occ. eigenvalues -- -0.33885 -0.30048 -0.29196 -0.27766 -0.26497 Alpha occ. eigenvalues -- -0.26240 -0.25465 -0.24458 Alpha virt. eigenvalues -- -0.02699 -0.01852 -0.00808 -0.00372 0.02884 Alpha virt. eigenvalues -- 0.08352 0.08819 0.10838 0.12447 0.12815 Alpha virt. eigenvalues -- 0.13839 0.14516 0.14707 0.14883 0.15818 Alpha virt. eigenvalues -- 0.16015 0.17776 0.18179 0.18768 0.18901 Alpha virt. eigenvalues -- 0.21099 0.22779 0.23230 0.23911 0.26315 Alpha virt. eigenvalues -- 0.26567 0.29085 0.30040 0.30504 0.31696 Alpha virt. eigenvalues -- 0.33005 0.33670 0.36318 0.37062 0.40455 Alpha virt. eigenvalues -- 0.43292 0.44198 0.48337 0.49544 0.51393 Alpha virt. eigenvalues -- 0.52184 0.52393 0.52938 0.53918 0.54506 Alpha virt. eigenvalues -- 0.56421 0.56864 0.57678 0.58310 0.58835 Alpha virt. eigenvalues -- 0.59357 0.59714 0.60456 0.60989 0.61360 Alpha virt. eigenvalues -- 0.61810 0.62205 0.63531 0.64137 0.65028 Alpha virt. eigenvalues -- 0.65725 0.65750 0.66213 0.69771 0.70877 Alpha virt. eigenvalues -- 0.71503 0.74878 0.76088 0.77699 0.78679 Alpha virt. eigenvalues -- 0.79605 0.81701 0.82011 0.82593 0.82981 Alpha virt. eigenvalues -- 0.83177 0.84137 0.84403 0.85807 0.87151 Alpha virt. eigenvalues -- 0.87363 0.88835 0.90498 0.90910 0.91788 Alpha virt. eigenvalues -- 0.92919 0.93267 0.94522 0.95813 0.97021 Alpha virt. eigenvalues -- 0.98733 1.00428 1.01184 1.01745 1.04812 Alpha virt. eigenvalues -- 1.05724 1.07198 1.09273 1.10518 1.11807 Alpha virt. eigenvalues -- 1.13285 1.15653 1.16409 1.17127 1.19556 Alpha virt. eigenvalues -- 1.21035 1.23585 1.23947 1.26420 1.29856 Alpha virt. eigenvalues -- 1.30688 1.36963 1.38099 1.41845 1.42229 Alpha virt. eigenvalues -- 1.43433 1.43788 1.46924 1.48577 1.49129 Alpha virt. eigenvalues -- 1.49405 1.50953 1.52094 1.55153 1.57312 Alpha virt. eigenvalues -- 1.59478 1.60210 1.64217 1.64527 1.68276 Alpha virt. eigenvalues -- 1.70389 1.72322 1.74488 1.75117 1.75588 Alpha virt. eigenvalues -- 1.77415 1.78681 1.79498 1.81739 1.82246 Alpha virt. eigenvalues -- 1.83783 1.85019 1.87530 1.89164 1.90701 Alpha virt. eigenvalues -- 1.92095 1.92643 1.93081 1.95492 1.95585 Alpha virt. eigenvalues -- 1.96830 1.97048 1.98009 1.98940 2.02327 Alpha virt. eigenvalues -- 2.04764 2.07563 2.08348 2.10344 2.12907 Alpha virt. eigenvalues -- 2.13330 2.14495 2.15812 2.17678 2.19322 Alpha virt. eigenvalues -- 2.20459 2.23673 2.24508 2.25954 2.28413 Alpha virt. eigenvalues -- 2.30321 2.30692 2.32142 2.37208 2.38039 Alpha virt. eigenvalues -- 2.40855 2.41110 2.45513 2.47473 2.49192 Alpha virt. eigenvalues -- 2.50091 2.52596 2.55069 2.56172 2.56772 Alpha virt. eigenvalues -- 2.58463 2.59625 2.61702 2.63507 2.67523 Alpha virt. eigenvalues -- 2.68634 2.69504 2.70671 2.72960 2.73945 Alpha virt. eigenvalues -- 2.74163 2.77620 2.79613 2.79991 2.82597 Alpha virt. eigenvalues -- 2.85565 2.89816 2.92066 2.95628 2.99256 Alpha virt. eigenvalues -- 2.99289 3.04160 3.07245 3.17404 3.29766 Alpha virt. eigenvalues -- 3.43937 3.96605 4.06009 4.08540 4.11069 Alpha virt. eigenvalues -- 4.11643 4.15637 4.19509 4.20490 4.32380 Alpha virt. eigenvalues -- 4.37301 4.38473 4.44514 4.56321 4.57926 Alpha virt. eigenvalues -- 4.67715 4.76216 4.80988 5.05647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475154 0.293167 -0.074079 -0.104061 -0.037260 0.003575 2 C 0.293167 4.400644 0.596601 0.209863 -0.021471 -0.000060 3 O -0.074079 0.596601 8.027079 -0.086529 -0.000035 -0.000024 4 N -0.104061 0.209863 -0.086529 7.510668 0.209534 -0.086744 5 C -0.037260 -0.021471 -0.000035 0.209534 4.401311 0.596747 6 O 0.003575 -0.000060 -0.000024 -0.086744 0.596747 8.027377 7 C 0.265506 -0.036986 0.003638 -0.103778 0.295396 -0.073713 8 H -0.023553 0.002293 -0.000044 0.002258 -0.026452 -0.000330 9 C -0.056930 0.000775 -0.000003 -0.002513 -0.023488 0.001424 10 H 0.004777 -0.000082 0.000001 -0.000078 0.000264 0.000560 11 O -0.064302 0.003151 0.000000 -0.000064 0.003064 -0.000001 12 C 0.310878 -0.023199 0.001590 -0.002038 -0.000151 -0.000004 13 H -0.039904 0.000426 0.000579 -0.000075 -0.000089 0.000001 14 C -0.039024 -0.000179 -0.000629 0.000646 0.001982 -0.000038 15 H 0.002398 0.000935 -0.000001 0.000074 -0.000201 0.000000 16 C -0.036624 0.001862 -0.000023 0.000633 0.000047 -0.000678 17 H 0.000024 -0.000187 0.000000 0.000055 0.000956 0.000014 18 C 0.005670 -0.015075 0.002987 0.162911 -0.015226 0.003184 19 C 0.000528 -0.000449 0.001063 -0.054080 0.002127 -0.000231 20 C -0.000002 -0.000006 -0.000081 0.005219 -0.000056 -0.000010 21 C 0.000000 0.000015 0.000006 0.000332 0.000017 0.000007 22 C 0.000003 -0.000058 -0.000009 0.005111 0.000000 -0.000097 23 C -0.000534 0.002193 -0.000165 -0.053456 -0.000717 0.001477 24 H -0.000007 0.000017 0.000001 -0.009751 0.003972 0.003741 25 H -0.000000 0.000000 -0.000000 -0.000127 -0.000007 -0.000003 26 H 0.000000 -0.000000 0.000000 0.000004 0.000000 0.000000 27 H -0.000000 -0.000006 -0.000003 -0.000126 0.000000 -0.000000 28 H -0.000139 0.004005 0.004358 -0.010622 -0.000005 0.000001 29 H 0.350992 -0.025600 -0.000282 0.002029 0.002778 -0.000042 7 8 9 10 11 12 1 C 0.265506 -0.023553 -0.056930 0.004777 -0.064302 0.310878 2 C -0.036986 0.002293 0.000775 -0.000082 0.003151 -0.023199 3 O 0.003638 -0.000044 -0.000003 0.000001 0.000000 0.001590 4 N -0.103778 0.002258 -0.002513 -0.000078 -0.000064 -0.002038 5 C 0.295396 -0.026452 -0.023488 0.000264 0.003064 -0.000151 6 O -0.073713 -0.000330 0.001424 0.000560 -0.000001 -0.000004 7 C 5.473236 0.351876 0.309189 -0.039602 -0.064872 -0.056805 8 H 0.351876 0.531911 -0.022697 -0.004307 0.000773 0.000575 9 C 0.309189 -0.022697 4.857713 0.381229 0.239662 -0.050521 10 H -0.039602 -0.004307 0.381229 0.559078 -0.029560 0.006904 11 O -0.064872 0.000773 0.239662 -0.029560 8.275156 0.238708 12 C -0.056805 0.000575 -0.050521 0.006904 0.238708 4.857562 13 H 0.004827 -0.000085 0.006874 -0.000210 -0.029589 0.381236 14 C -0.036679 0.001148 -0.054433 0.005211 -0.056539 0.362010 15 H 0.000047 0.000016 0.006294 -0.000120 0.002787 -0.039169 16 C -0.039327 0.003933 0.363018 -0.040431 -0.056699 -0.054653 17 H 0.002420 -0.000130 -0.038753 -0.000928 0.002753 0.006240 18 C 0.005687 -0.000051 -0.000083 0.000003 0.000004 -0.000001 19 C -0.000486 0.000003 0.000017 0.000000 -0.000000 -0.000004 20 C 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000530 -0.000008 -0.000002 -0.000000 -0.000000 0.000001 24 H -0.000056 -0.000001 0.000001 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000019 29 H -0.023396 -0.004298 0.000753 -0.000083 0.000830 -0.022778 13 14 15 16 17 18 1 C -0.039904 -0.039024 0.002398 -0.036624 0.000024 0.005670 2 C 0.000426 -0.000179 0.000935 0.001862 -0.000187 -0.015075 3 O 0.000579 -0.000629 -0.000001 -0.000023 0.000000 0.002987 4 N -0.000075 0.000646 0.000074 0.000633 0.000055 0.162911 5 C -0.000089 0.001982 -0.000201 0.000047 0.000956 -0.015226 6 O 0.000001 -0.000038 0.000000 -0.000678 0.000014 0.003184 7 C 0.004827 -0.036679 0.000047 -0.039327 0.002420 0.005687 8 H -0.000085 0.001148 0.000016 0.003933 -0.000130 -0.000051 9 C 0.006874 -0.054433 0.006294 0.363018 -0.038753 -0.000083 10 H -0.000210 0.005211 -0.000120 -0.040431 -0.000928 0.000003 11 O -0.029589 -0.056539 0.002787 -0.056699 0.002753 0.000004 12 C 0.381236 0.362010 -0.039169 -0.054653 0.006240 -0.000001 13 H 0.559772 -0.040581 -0.000951 0.005249 -0.000119 0.000003 14 C -0.040581 4.992159 0.363127 0.660972 -0.041557 -0.000111 15 H -0.000951 0.363127 0.553591 -0.041969 -0.003391 -0.000003 16 C 0.005249 0.660972 -0.041969 4.987606 0.363549 -0.000057 17 H -0.000119 -0.041557 -0.003391 0.363549 0.548882 0.000011 18 C 0.000003 -0.000111 -0.000003 -0.000057 0.000011 4.598944 19 C -0.000000 -0.000020 -0.000020 0.000033 0.000004 0.542747 20 C 0.000000 0.000002 -0.000000 0.000000 -0.000000 -0.009290 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.039474 22 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.009156 23 C -0.000000 0.000001 0.000000 0.000001 0.000001 0.541823 24 H 0.000000 0.000000 -0.000000 0.000001 0.000000 -0.038074 25 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.003819 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000652 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003800 28 H 0.000001 0.000442 0.000264 0.000116 0.000002 -0.037612 29 H -0.004300 0.003948 -0.000129 0.001131 0.000016 -0.000131 19 20 21 22 23 24 1 C 0.000528 -0.000002 0.000000 0.000003 -0.000534 -0.000007 2 C -0.000449 -0.000006 0.000015 -0.000058 0.002193 0.000017 3 O 0.001063 -0.000081 0.000006 -0.000009 -0.000165 0.000001 4 N -0.054080 0.005219 0.000332 0.005111 -0.053456 -0.009751 5 C 0.002127 -0.000056 0.000017 0.000000 -0.000717 0.003972 6 O -0.000231 -0.000010 0.000007 -0.000097 0.001477 0.003741 7 C -0.000486 0.000002 0.000000 -0.000002 0.000530 -0.000056 8 H 0.000003 -0.000000 0.000000 -0.000000 -0.000008 -0.000001 9 C 0.000017 -0.000000 -0.000000 0.000000 -0.000002 0.000001 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000004 -0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000020 0.000002 0.000000 -0.000000 0.000001 0.000000 15 H -0.000020 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C 0.000033 0.000000 0.000000 -0.000000 0.000001 0.000001 17 H 0.000004 -0.000000 -0.000000 -0.000000 0.000001 0.000000 18 C 0.542747 -0.009290 -0.039474 -0.009156 0.541823 -0.038074 19 C 4.922667 0.528586 -0.036859 -0.044992 -0.061901 0.006027 20 C 0.528586 4.863020 0.548333 -0.023130 -0.044805 0.000249 21 C -0.036859 0.548333 4.848398 0.548123 -0.036979 0.004831 22 C -0.044992 -0.023130 0.548123 4.860373 0.530559 -0.041254 23 C -0.061901 -0.044805 -0.036979 0.530559 4.919919 0.353636 24 H 0.006027 0.000249 0.004831 -0.041254 0.353636 0.573303 25 H 0.000833 0.004670 -0.042806 0.358375 -0.038812 -0.005746 26 H 0.004901 -0.043286 0.360640 -0.043201 0.004901 -0.000167 27 H -0.038764 0.358097 -0.042742 0.004652 0.000850 0.000015 28 H 0.352413 -0.041680 0.004868 0.000236 0.006042 -0.000154 29 H 0.000002 0.000000 -0.000000 -0.000000 0.000012 0.000002 25 26 27 28 29 1 C -0.000000 0.000000 -0.000000 -0.000139 0.350992 2 C 0.000000 -0.000000 -0.000006 0.004005 -0.025600 3 O -0.000000 0.000000 -0.000003 0.004358 -0.000282 4 N -0.000127 0.000004 -0.000126 -0.010622 0.002029 5 C -0.000007 0.000000 0.000000 -0.000005 0.002778 6 O -0.000003 0.000000 -0.000000 0.000001 -0.000042 7 C -0.000000 0.000000 -0.000000 -0.000001 -0.023396 8 H 0.000000 -0.000000 -0.000000 0.000000 -0.004298 9 C -0.000000 0.000000 0.000000 0.000000 0.000753 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000083 11 O -0.000000 0.000000 -0.000000 0.000000 0.000830 12 C -0.000000 -0.000000 0.000000 -0.000019 -0.022778 13 H -0.000000 0.000000 -0.000000 0.000001 -0.004300 14 C -0.000000 0.000000 -0.000000 0.000442 0.003948 15 H 0.000000 -0.000000 -0.000000 0.000264 -0.000129 16 C -0.000000 0.000000 -0.000000 0.000116 0.001131 17 H 0.000000 -0.000000 0.000000 0.000002 0.000016 18 C 0.003819 0.000652 0.003800 -0.037612 -0.000131 19 C 0.000833 0.004901 -0.038764 0.352413 0.000002 20 C 0.004670 -0.043286 0.358097 -0.041680 0.000000 21 C -0.042806 0.360640 -0.042742 0.004868 -0.000000 22 C 0.358375 -0.043201 0.004652 0.000236 -0.000000 23 C -0.038812 0.004901 0.000850 0.006042 0.000012 24 H -0.005746 -0.000167 0.000015 -0.000154 0.000002 25 H 0.588785 -0.005662 -0.000195 0.000015 0.000000 26 H -0.005662 0.593488 -0.005669 -0.000166 -0.000000 27 H -0.000195 -0.005669 0.589659 -0.005745 -0.000000 28 H 0.000015 -0.000166 -0.005745 0.576050 0.000003 29 H 0.000000 -0.000000 -0.000000 0.000003 0.530580 Mulliken charges: 1 1 C -0.236254 2 C 0.607413 3 O -0.475998 4 N -0.595298 5 C 0.606961 6 O -0.476133 7 C -0.236653 8 H 0.187171 9 C 0.082475 10 H 0.157376 11 O -0.465262 12 C 0.083638 13 H 0.156934 14 C -0.121856 15 H 0.156424 16 C -0.117690 17 H 0.160137 18 C 0.292099 19 C -0.124143 20 C -0.145830 21 C -0.116714 22 C -0.145532 23 C -0.124567 24 H 0.149411 25 H 0.136860 26 H 0.133566 27 H 0.136178 28 H 0.147325 29 H 0.187961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048293 2 C 0.607413 3 O -0.475998 4 N -0.595298 5 C 0.606961 6 O -0.476133 7 C -0.049482 9 C 0.239851 11 O -0.465262 12 C 0.240571 14 C 0.034568 16 C 0.042447 18 C 0.292099 19 C 0.023183 20 C -0.009652 21 C 0.016852 22 C -0.008672 23 C 0.024844 Electronic spatial extent (au): = 4106.1264 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0811 Y= -0.1107 Z= 0.4241 Tot= 0.4457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.0528 YY= -105.6629 ZZ= -97.9135 XY= -0.1378 XZ= -1.9055 YZ= -7.9003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1569 YY= -5.4531 ZZ= 2.2962 XY= -0.1378 XZ= -1.9055 YZ= -7.9003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.6940 YYY= -6.6112 ZZZ= -3.1159 XYY= 17.1841 XXY= 4.3587 XXZ= 0.5522 XZZ= 15.9186 YZZ= 5.5426 YYZ= 5.6886 XYZ= 15.6628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3999.1079 YYYY= -920.0919 ZZZZ= -501.7691 XXXY= -16.4312 XXXZ= -52.5404 YYYX= 0.2844 YYYZ= -37.8694 ZZZX= -5.7569 ZZZY= 6.4712 XXYY= -736.7518 XXZZ= -766.4393 YYZZ= -226.3685 XXYZ= -16.9143 YYXZ= -1.5114 ZZXY= 8.3085 N-N= 1.303441008962D+03 E-N=-4.517254139078D+03 KE= 8.132796305555D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286007 0.000102121 -0.000373214 2 6 -0.004797383 -0.000218483 -0.003321346 3 8 0.008850282 0.000431016 0.006625653 4 7 -0.000141101 0.000191767 0.000503647 5 6 0.005684328 -0.000240288 -0.000394055 6 8 -0.010902219 0.000066855 0.001153718 7 6 0.000437495 0.000133742 -0.000240830 8 1 -0.000497831 -0.001821568 -0.001480911 9 6 0.002941546 -0.000177110 0.000585884 10 1 -0.001641488 -0.000076902 -0.001940712 11 8 0.000434457 -0.000275616 -0.001632013 12 6 -0.002803023 -0.000034283 -0.000969130 13 1 0.002394189 -0.000134778 -0.000813031 14 6 0.005197293 0.000598987 0.001692957 15 1 0.001240930 0.001213549 0.001709272 16 6 -0.005277080 0.000750411 -0.001201388 17 1 -0.001878871 0.001255009 0.000829042 18 6 0.001260105 0.000000978 -0.004499609 19 6 0.002686047 0.002186010 -0.000392175 20 6 0.001161956 0.001447910 0.001567312 21 6 -0.000770429 0.000006870 0.002691020 22 6 -0.001817883 -0.001405185 0.000827041 23 6 -0.002036068 -0.002215654 -0.001778106 24 1 -0.000670934 -0.001304733 -0.001408316 25 1 -0.001572441 -0.001503559 0.000680968 26 1 -0.000623769 0.000029422 0.002216695 27 1 0.000992372 0.001537634 0.001365870 28 1 0.001306610 0.001316975 -0.000962326 29 1 0.001128918 -0.001861098 -0.001041917 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902219 RMS 0.002438163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011055330 RMS 0.001740637 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00507 0.00902 0.00976 0.01170 0.01177 Eigenvalues --- 0.01277 0.01523 0.01645 0.01915 0.02029 Eigenvalues --- 0.02196 0.02208 0.02209 0.02211 0.02216 Eigenvalues --- 0.02217 0.02220 0.02221 0.02913 0.03110 Eigenvalues --- 0.04145 0.04346 0.04687 0.05070 0.05430 Eigenvalues --- 0.05845 0.07044 0.07068 0.07528 0.07925 Eigenvalues --- 0.11147 0.13054 0.13344 0.15764 0.15908 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16498 0.20554 0.21978 0.22000 0.22000 Eigenvalues --- 0.23489 0.24840 0.24972 0.25000 0.25000 Eigenvalues --- 0.25000 0.25744 0.27035 0.29624 0.29630 Eigenvalues --- 0.30711 0.33338 0.34110 0.34903 0.34918 Eigenvalues --- 0.35415 0.35420 0.35601 0.35611 0.35615 Eigenvalues --- 0.35850 0.35885 0.35980 0.35983 0.40338 Eigenvalues --- 0.40791 0.42764 0.42793 0.43256 0.47013 Eigenvalues --- 0.47059 0.47228 0.47424 0.52849 1.01957 Eigenvalues --- 1.01977 RFO step: Lambda=-1.18370358D-03 EMin= 5.07344762D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02692191 RMS(Int)= 0.00021800 Iteration 2 RMS(Cart)= 0.00041590 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86215 0.00281 0.00000 0.00895 0.00897 2.87112 R2 2.90228 0.00186 0.00000 0.00610 0.00611 2.90839 R3 2.98352 0.00175 0.00000 0.00684 0.00684 2.99036 R4 2.05808 0.00240 0.00000 0.00685 0.00685 2.06493 R5 2.27865 0.01106 0.00000 0.01083 0.01083 2.28948 R6 2.66014 0.00290 0.00000 0.00675 0.00676 2.66690 R7 2.66045 0.00293 0.00000 0.00683 0.00682 2.66727 R8 2.70492 0.00032 0.00000 0.00078 0.00078 2.70570 R9 2.27857 0.01096 0.00000 0.01074 0.01074 2.28931 R10 2.86135 0.00292 0.00000 0.00930 0.00928 2.87064 R11 2.05833 0.00239 0.00000 0.00682 0.00682 2.06515 R12 2.98192 0.00173 0.00000 0.00685 0.00685 2.98877 R13 2.04999 0.00252 0.00000 0.00708 0.00708 2.05707 R14 2.71745 0.00085 0.00000 0.00030 0.00028 2.71772 R15 2.87114 0.00209 0.00000 0.00769 0.00769 2.87883 R16 2.71681 0.00088 0.00000 0.00034 0.00033 2.71714 R17 2.05006 0.00251 0.00000 0.00706 0.00706 2.05712 R18 2.87109 0.00207 0.00000 0.00759 0.00759 2.87868 R19 2.04113 0.00242 0.00000 0.00672 0.00672 2.04785 R20 2.51494 0.00597 0.00000 0.01166 0.01167 2.52661 R21 2.04108 0.00240 0.00000 0.00664 0.00664 2.04772 R22 2.63063 0.00527 0.00000 0.01121 0.01121 2.64184 R23 2.63088 0.00525 0.00000 0.01119 0.01119 2.64207 R24 2.62579 0.00482 0.00000 0.01015 0.01015 2.63594 R25 2.04261 0.00207 0.00000 0.00575 0.00575 2.04836 R26 2.62830 0.00509 0.00000 0.01074 0.01074 2.63904 R27 2.04695 0.00228 0.00000 0.00639 0.00639 2.05333 R28 2.62850 0.00507 0.00000 0.01071 0.01071 2.63921 R29 2.04709 0.00230 0.00000 0.00645 0.00645 2.05354 R30 2.62538 0.00489 0.00000 0.01029 0.01029 2.63567 R31 2.04689 0.00228 0.00000 0.00638 0.00638 2.05326 R32 2.04317 0.00202 0.00000 0.00562 0.00562 2.04879 A1 1.84107 0.00061 0.00000 0.00171 0.00172 1.84278 A2 2.03476 -0.00035 0.00000 -0.00236 -0.00236 2.03240 A3 1.91370 0.00012 0.00000 0.00289 0.00289 1.91659 A4 1.76467 -0.00012 0.00000 -0.00244 -0.00244 1.76223 A5 1.99381 -0.00039 0.00000 -0.00038 -0.00038 1.99344 A6 1.91389 0.00010 0.00000 0.00011 0.00011 1.91400 A7 2.21391 0.00061 0.00000 0.00221 0.00209 2.21600 A8 1.88676 -0.00123 0.00000 -0.00451 -0.00457 1.88219 A9 2.18251 0.00062 0.00000 0.00226 0.00214 2.18465 A10 1.96845 0.00130 0.00000 0.00608 0.00609 1.97455 A11 2.15938 -0.00077 0.00000 -0.00354 -0.00354 2.15583 A12 2.15463 -0.00052 0.00000 -0.00255 -0.00255 2.15208 A13 2.18218 0.00060 0.00000 0.00217 0.00218 2.18437 A14 1.88684 -0.00128 0.00000 -0.00466 -0.00467 1.88217 A15 2.21415 0.00068 0.00000 0.00248 0.00249 2.21664 A16 1.84136 0.00061 0.00000 0.00165 0.00164 1.84301 A17 1.99275 -0.00043 0.00000 -0.00092 -0.00091 1.99184 A18 1.76560 -0.00011 0.00000 -0.00242 -0.00242 1.76318 A19 1.91531 0.00012 0.00000 0.00278 0.00278 1.91809 A20 2.03359 -0.00034 0.00000 -0.00203 -0.00204 2.03155 A21 1.91314 0.00011 0.00000 0.00045 0.00044 1.91359 A22 2.01274 -0.00015 0.00000 -0.00208 -0.00208 2.01066 A23 1.73475 0.00005 0.00000 0.00342 0.00342 1.73817 A24 1.88712 0.00017 0.00000 -0.00034 -0.00035 1.88677 A25 1.94324 -0.00028 0.00000 -0.00458 -0.00459 1.93865 A26 2.06444 -0.00036 0.00000 -0.00005 -0.00005 2.06439 A27 1.77928 0.00075 0.00000 0.00496 0.00496 1.78424 A28 1.68427 0.00031 0.00000 -0.00329 -0.00329 1.68098 A29 1.73554 0.00003 0.00000 0.00314 0.00314 1.73868 A30 2.01238 -0.00016 0.00000 -0.00216 -0.00216 2.01022 A31 1.88661 0.00019 0.00000 -0.00015 -0.00016 1.88645 A32 1.94321 -0.00028 0.00000 -0.00455 -0.00456 1.93866 A33 1.77875 0.00078 0.00000 0.00525 0.00525 1.78400 A34 2.06509 -0.00039 0.00000 -0.00019 -0.00019 2.06491 A35 2.19008 0.00031 0.00000 0.00074 0.00073 2.19081 A36 1.84242 -0.00096 0.00000 -0.00392 -0.00392 1.83850 A37 2.24653 0.00066 0.00000 0.00271 0.00270 2.24923 A38 1.84197 -0.00093 0.00000 -0.00375 -0.00375 1.83822 A39 2.18971 0.00030 0.00000 0.00066 0.00066 2.19036 A40 2.24712 0.00064 0.00000 0.00256 0.00255 2.24967 A41 2.09394 -0.00023 0.00000 -0.00097 -0.00097 2.09297 A42 2.08729 0.00004 0.00000 0.00009 0.00009 2.08738 A43 2.10195 0.00019 0.00000 0.00088 0.00088 2.10284 A44 2.08677 -0.00018 0.00000 -0.00074 -0.00074 2.08603 A45 2.09390 -0.00018 0.00000 -0.00126 -0.00126 2.09264 A46 2.10243 0.00035 0.00000 0.00200 0.00200 2.10443 A47 2.10011 0.00007 0.00000 0.00029 0.00028 2.10039 A48 2.08561 -0.00012 0.00000 -0.00064 -0.00064 2.08496 A49 2.09747 0.00004 0.00000 0.00036 0.00036 2.09782 A50 2.09056 0.00003 0.00000 0.00004 0.00004 2.09060 A51 2.09633 -0.00002 0.00000 -0.00004 -0.00004 2.09629 A52 2.09629 -0.00001 0.00000 0.00000 0.00000 2.09630 A53 2.09976 0.00009 0.00000 0.00039 0.00039 2.10014 A54 2.09770 0.00003 0.00000 0.00027 0.00027 2.09797 A55 2.08573 -0.00012 0.00000 -0.00067 -0.00067 2.08506 A56 2.08720 -0.00022 0.00000 -0.00089 -0.00090 2.08630 A57 2.09331 -0.00009 0.00000 -0.00079 -0.00079 2.09252 A58 2.10260 0.00031 0.00000 0.00168 0.00168 2.10428 D1 -3.12573 0.00016 0.00000 0.01831 0.01832 -3.10741 D2 0.01408 -0.00011 0.00000 -0.00668 -0.00666 0.00742 D3 -1.18431 0.00023 0.00000 0.01527 0.01528 -1.16903 D4 1.95549 -0.00003 0.00000 -0.00971 -0.00970 1.94579 D5 1.00284 0.00019 0.00000 0.01607 0.01607 1.01891 D6 -2.14054 -0.00008 0.00000 -0.00892 -0.00891 -2.14946 D7 -0.00110 0.00000 0.00000 0.00037 0.00037 -0.00073 D8 -2.10557 -0.00031 0.00000 -0.00368 -0.00368 -2.10925 D9 2.12472 -0.00018 0.00000 -0.00231 -0.00232 2.12240 D10 -2.12769 0.00020 0.00000 0.00339 0.00340 -2.12429 D11 2.05103 -0.00011 0.00000 -0.00065 -0.00065 2.05038 D12 -0.00187 0.00002 0.00000 0.00071 0.00071 -0.00116 D13 2.10180 0.00034 0.00000 0.00492 0.00492 2.10672 D14 -0.00267 0.00002 0.00000 0.00087 0.00088 -0.00180 D15 -2.05557 0.00016 0.00000 0.00224 0.00223 -2.05334 D16 -2.62135 -0.00038 0.00000 -0.00149 -0.00150 -2.62284 D17 1.58287 0.00001 0.00000 0.00295 0.00294 1.58581 D18 -0.77248 0.00053 0.00000 0.00539 0.00538 -0.76710 D19 -0.63630 0.00012 0.00000 -0.00200 -0.00200 -0.63830 D20 -2.71527 0.00051 0.00000 0.00243 0.00243 -2.71283 D21 1.21257 0.00103 0.00000 0.00488 0.00487 1.21744 D22 1.47478 -0.00034 0.00000 -0.00368 -0.00369 1.47110 D23 -0.60419 0.00004 0.00000 0.00075 0.00075 -0.60344 D24 -2.95954 0.00056 0.00000 0.00319 0.00319 -2.95635 D25 -0.02328 0.00016 0.00000 0.01113 0.01114 -0.01214 D26 -3.12513 0.00016 0.00000 0.01122 0.01122 -3.11392 D27 3.11657 -0.00010 0.00000 -0.01330 -0.01328 3.10329 D28 0.01471 -0.00011 0.00000 -0.01321 -0.01320 0.00151 D29 -3.11615 -0.00016 0.00000 -0.00912 -0.00913 -3.12528 D30 0.02255 -0.00016 0.00000 -0.01088 -0.01089 0.01166 D31 -0.01417 -0.00016 0.00000 -0.00923 -0.00924 -0.02341 D32 3.12453 -0.00016 0.00000 -0.01100 -0.01100 3.11353 D33 0.85260 -0.00054 0.00000 -0.04066 -0.04065 0.81195 D34 -2.28865 -0.00055 0.00000 -0.04076 -0.04075 -2.32940 D35 -2.24508 -0.00059 0.00000 -0.04075 -0.04075 -2.28583 D36 0.89685 -0.00059 0.00000 -0.04084 -0.04085 0.85600 D37 -0.01224 0.00010 0.00000 0.00606 0.00604 -0.00620 D38 2.14219 0.00002 0.00000 0.00755 0.00754 2.14974 D39 -1.95440 0.00001 0.00000 0.00895 0.00894 -1.94546 D40 3.12639 0.00010 0.00000 0.00426 0.00424 3.13064 D41 -1.00236 0.00002 0.00000 0.00575 0.00574 -0.99662 D42 1.18424 0.00001 0.00000 0.00715 0.00714 1.19138 D43 2.71797 -0.00053 0.00000 -0.00345 -0.00344 2.71453 D44 0.63930 -0.00015 0.00000 0.00081 0.00082 0.64012 D45 -1.20997 -0.00104 0.00000 -0.00581 -0.00580 -1.21577 D46 -1.57974 -0.00002 0.00000 -0.00388 -0.00388 -1.58362 D47 2.62478 0.00036 0.00000 0.00038 0.00038 2.62516 D48 0.77550 -0.00052 0.00000 -0.00624 -0.00624 0.76927 D49 0.60795 -0.00002 0.00000 -0.00130 -0.00130 0.60665 D50 -1.47072 0.00035 0.00000 0.00296 0.00296 -1.46776 D51 2.96319 -0.00053 0.00000 -0.00366 -0.00366 2.95953 D52 -1.07092 -0.00001 0.00000 -0.00076 -0.00077 -1.07169 D53 3.08281 0.00026 0.00000 0.00174 0.00173 3.08454 D54 0.86523 0.00037 0.00000 0.00115 0.00116 0.86639 D55 1.26515 0.00046 0.00000 0.00407 0.00407 1.26922 D56 -1.78318 0.00039 0.00000 0.00956 0.00956 -1.77362 D57 -2.68967 0.00006 0.00000 0.00057 0.00056 -2.68911 D58 0.54518 -0.00001 0.00000 0.00606 0.00605 0.55123 D59 -0.55294 0.00007 0.00000 -0.00151 -0.00152 -0.55446 D60 2.68191 -0.00001 0.00000 0.00398 0.00397 2.68588 D61 1.06982 0.00002 0.00000 0.00118 0.00118 1.07100 D62 -3.08390 -0.00027 0.00000 -0.00156 -0.00156 -3.08546 D63 -0.86589 -0.00038 0.00000 -0.00094 -0.00094 -0.86683 D64 1.78764 -0.00040 0.00000 -0.00990 -0.00990 1.77774 D65 -1.26306 -0.00047 0.00000 -0.00489 -0.00489 -1.26795 D66 -2.67695 -0.00000 0.00000 -0.00446 -0.00446 -2.68140 D67 0.55554 -0.00008 0.00000 0.00055 0.00056 0.55610 D68 -0.54027 0.00001 0.00000 -0.00635 -0.00635 -0.54662 D69 2.69221 -0.00006 0.00000 -0.00134 -0.00133 2.69088 D70 -0.00146 0.00001 0.00000 0.00058 0.00057 -0.00088 D71 3.04272 0.00005 0.00000 -0.00531 -0.00533 3.03740 D72 -3.04818 -0.00004 0.00000 0.00597 0.00597 -3.04220 D73 -0.00400 0.00000 0.00000 0.00007 0.00007 -0.00393 D74 -3.13805 0.00005 0.00000 0.00234 0.00234 -3.13571 D75 -0.01084 0.00006 0.00000 0.00231 0.00231 -0.00853 D76 0.00320 0.00006 0.00000 0.00244 0.00244 0.00563 D77 3.13041 0.00006 0.00000 0.00240 0.00240 3.13281 D78 -3.13886 0.00004 0.00000 0.00186 0.00186 -3.13700 D79 -0.00988 0.00003 0.00000 0.00106 0.00106 -0.00882 D80 0.00308 0.00004 0.00000 0.00176 0.00176 0.00484 D81 3.13205 0.00002 0.00000 0.00097 0.00097 3.13302 D82 -0.00641 -0.00010 0.00000 -0.00426 -0.00426 -0.01067 D83 3.13614 -0.00003 0.00000 -0.00112 -0.00112 3.13502 D84 -3.13355 -0.00010 0.00000 -0.00420 -0.00420 -3.13775 D85 0.00900 -0.00002 0.00000 -0.00106 -0.00106 0.00794 D86 0.00334 0.00004 0.00000 0.00188 0.00188 0.00522 D87 -3.13893 0.00005 0.00000 0.00225 0.00225 -3.13667 D88 -3.13922 -0.00003 0.00000 -0.00128 -0.00128 -3.14050 D89 0.00170 -0.00002 0.00000 -0.00091 -0.00091 0.00079 D90 0.00301 0.00006 0.00000 0.00237 0.00238 0.00538 D91 -3.14042 -0.00001 0.00000 -0.00043 -0.00043 -3.14085 D92 -3.13791 0.00005 0.00000 0.00200 0.00201 -3.13591 D93 0.00185 -0.00002 0.00000 -0.00080 -0.00080 0.00105 D94 -0.00619 -0.00010 0.00000 -0.00417 -0.00417 -0.01036 D95 -3.13509 -0.00008 0.00000 -0.00336 -0.00336 -3.13845 D96 3.13723 -0.00003 0.00000 -0.00139 -0.00139 3.13584 D97 0.00832 -0.00001 0.00000 -0.00057 -0.00057 0.00775 Item Value Threshold Converged? Maximum Force 0.011055 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.106771 0.001800 NO RMS Displacement 0.027092 0.001200 NO Predicted change in Energy=-5.989705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013309 0.002700 -0.003781 2 6 0 0.012617 -0.001695 1.515544 3 8 0 0.979816 0.026063 2.244644 4 7 0 -1.330958 -0.008438 1.947310 5 6 0 -2.256035 0.006618 0.881372 6 8 0 -3.461200 0.020549 1.003824 7 6 0 -1.468969 0.008829 -0.417902 8 1 0 -1.764363 -0.844676 -1.033164 9 6 0 -1.536900 1.333726 -1.278983 10 1 0 -2.336159 1.366236 -2.017281 11 8 0 -0.248121 1.272896 -1.914312 12 6 0 0.527167 1.325202 -0.704519 13 1 0 1.593235 1.349091 -0.923463 14 6 0 -0.088093 2.514744 0.021417 15 1 0 0.419015 3.141438 0.745606 16 6 0 -1.376346 2.519685 -0.336372 17 1 0 -2.180723 3.148931 0.025888 18 6 0 -1.718783 0.019024 3.325308 19 6 0 -1.116171 0.926703 4.201317 20 6 0 -1.495256 0.941503 5.543614 21 6 0 -2.478564 0.065684 6.008703 22 6 0 -3.080454 -0.833567 5.125756 23 6 0 -2.699704 -0.865178 3.784367 24 1 0 -3.166443 -1.559680 3.094978 25 1 0 -3.846722 -1.517562 5.480090 26 1 0 -2.774218 0.083621 7.054244 27 1 0 -1.021838 1.643196 6.224901 28 1 0 -0.350866 1.602386 3.837035 29 1 0 0.579225 -0.854582 -0.376373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519332 0.000000 3 O 2.447468 1.211541 0.000000 4 N 2.369374 1.411262 2.330080 0.000000 5 C 2.435863 2.355637 3.511356 1.411460 0.000000 6 O 3.617706 3.511375 4.611105 2.330008 1.211451 7 C 1.539052 2.435862 3.617458 2.369298 1.519075 8 H 2.222115 3.219346 4.362653 3.125758 2.152183 9 C 2.408509 3.463197 4.523250 3.500397 2.635432 10 H 3.381332 4.457447 5.563790 4.314874 3.202681 11 O 2.309084 3.668307 4.512133 4.210282 3.667564 12 C 1.582433 2.637062 3.254261 3.501916 3.464090 13 H 2.270407 3.204954 3.487634 4.316842 4.458311 14 C 2.514216 2.928314 3.503813 3.408845 3.424936 15 H 3.252361 3.261479 3.502453 3.798449 4.123277 16 C 2.894299 3.422889 4.293169 3.407150 2.927842 17 H 3.835808 4.117798 4.966306 3.792485 3.257554 18 C 3.752765 2.504680 2.906943 1.431797 2.502323 19 C 4.451108 3.057689 3.005476 2.449729 3.628758 20 C 5.825007 4.403254 4.224596 3.723276 4.815526 21 C 6.508714 5.137996 5.111761 4.221067 5.132498 22 C 6.048377 4.826255 5.052283 3.720765 4.404586 23 C 4.739590 3.640034 4.087043 2.445863 3.063373 24 H 4.706821 3.876642 4.519857 2.663175 2.860452 25 H 6.876327 5.736722 6.012184 4.592064 5.099178 26 H 7.588977 6.200881 6.101502 5.307754 6.195062 27 H 6.523745 5.094488 4.739639 4.595785 5.723193 28 H 4.176540 2.845086 2.605996 2.669531 3.861618 29 H 1.092712 2.151235 2.793876 3.124782 3.219050 6 7 8 9 10 6 O 0.000000 7 C 2.447535 0.000000 8 H 2.788762 1.092829 0.000000 9 C 3.261682 1.581590 2.203997 0.000000 10 H 3.493374 2.269930 2.486677 1.088556 0.000000 11 O 4.517496 2.308155 2.749459 1.438158 2.092658 12 C 4.530742 2.408224 3.172930 2.142535 3.150184 13 H 5.570168 3.380678 4.012245 3.150298 4.078831 14 C 4.308594 2.894725 3.899709 2.277035 3.244867 15 H 4.986250 3.838160 4.880601 3.345502 4.286708 16 C 3.519719 2.513886 3.457600 1.523414 2.253250 17 H 3.518913 3.250197 4.152570 2.326405 2.716008 18 C 2.902638 3.751551 4.443461 4.791766 5.544311 19 C 4.067461 4.722727 5.563968 5.511476 6.352363 20 C 5.032174 6.034090 6.820327 6.833988 7.619359 21 C 5.100629 6.505672 7.136297 7.456877 8.131920 22 C 4.226678 5.834266 6.297978 6.935445 7.511064 23 C 3.015926 4.465161 4.907534 5.641347 6.226595 24 H 2.637600 4.204993 4.417988 5.491698 5.948575 25 H 4.748828 6.539869 6.871061 7.690915 8.173656 26 H 6.089622 7.585660 8.202909 8.516829 9.172216 27 H 5.986912 6.855503 7.708461 7.527904 8.350911 28 H 4.494827 4.679110 5.630713 5.258564 6.186289 29 H 4.358421 2.223129 2.433902 3.175119 4.015479 11 12 13 14 15 11 O 0.000000 12 C 1.437848 0.000000 13 H 2.092410 1.088581 0.000000 14 C 2.305395 1.523331 2.253532 0.000000 15 H 3.318386 2.326644 2.716080 1.083675 0.000000 16 C 2.305920 2.277209 3.245516 1.337024 2.186452 17 H 3.319463 3.345466 4.287592 2.186621 2.697533 18 C 5.584681 4.794778 5.548927 4.450108 4.579793 19 C 6.186622 5.189084 5.812285 4.588070 4.382212 20 C 7.568740 6.578493 7.178299 5.911839 5.614714 21 C 8.319038 7.462449 8.141351 6.896364 6.749549 22 C 7.875396 7.187998 7.949869 6.798506 6.872602 23 C 6.561750 5.946474 6.745070 5.692466 5.917215 24 H 6.452370 6.033363 6.874834 5.960197 6.362041 25 H 8.684110 8.090834 8.877855 7.757827 7.894183 26 H 9.393111 8.522855 9.182585 7.911149 7.703628 27 H 8.184287 7.107559 7.617362 6.333616 5.860329 28 H 5.761694 4.633949 5.148400 3.931970 3.538125 29 H 2.752439 2.204960 2.486705 3.457732 4.153635 16 17 18 19 20 16 C 0.000000 17 H 1.083607 0.000000 18 C 4.447299 4.571201 0.000000 19 C 4.816213 4.848276 1.398003 0.000000 20 C 6.089255 5.982299 2.412843 1.394877 0.000000 21 C 6.891805 6.737150 2.789274 2.421592 1.396518 22 C 6.631978 6.532876 2.413022 2.794914 2.416264 23 C 5.494458 5.523457 1.398125 2.427397 2.794591 24 H 5.623151 5.706310 2.154316 3.407301 3.878736 25 H 7.498890 7.368855 3.395925 3.881443 3.403003 26 H 7.906305 7.690654 3.875961 3.405745 2.157246 27 H 6.629044 6.483674 3.395777 2.148756 1.086577 28 H 4.394357 4.501669 2.154088 1.083947 2.158426 29 H 3.900197 4.879266 4.443701 5.196402 6.525001 21 22 23 24 25 21 C 0.000000 22 C 1.396609 0.000000 23 C 2.421379 1.394738 0.000000 24 H 3.406578 2.158401 1.084175 0.000000 25 H 2.158229 1.086539 2.148658 2.480587 0.000000 26 H 1.086687 2.157331 3.405564 4.304656 2.488375 27 H 2.158087 3.402995 3.881157 4.965296 4.304080 28 H 3.406566 3.878829 3.407151 4.298462 4.965351 29 H 7.139059 6.608110 5.297475 5.155334 7.370665 26 27 28 29 26 H 0.000000 27 H 2.488156 0.000000 28 H 4.304615 2.480680 0.000000 29 H 8.206088 7.237342 4.965337 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826525 -0.416611 -1.110305 2 6 0 0.399334 -0.915564 -0.960164 3 8 0 -0.013688 -2.027260 -1.207906 4 7 0 -0.376209 0.142608 -0.440101 5 6 0 0.373484 1.314547 -0.201903 6 8 0 -0.069412 2.344849 0.256284 7 6 0 1.809564 1.040194 -0.614206 8 1 0 2.127747 1.770523 -1.362307 9 6 0 2.875804 0.974901 0.552110 10 1 0 3.356151 1.921189 0.794516 11 8 0 3.813264 0.053621 -0.031593 12 6 0 2.901487 -1.052973 -0.138918 13 1 0 3.404662 -1.939087 -0.521836 14 6 0 2.299580 -1.111443 1.259233 15 1 0 1.889919 -1.996377 1.731908 16 6 0 2.282765 0.154090 1.690251 17 1 0 1.853297 0.557514 2.599653 18 6 0 -1.770377 0.025713 -0.135682 19 6 0 -2.237648 -1.081373 0.578763 20 6 0 -3.598550 -1.190376 0.864677 21 6 0 -4.487937 -0.195737 0.452432 22 6 0 -4.012197 0.910386 -0.255156 23 6 0 -2.655199 1.022804 -0.557173 24 1 0 -2.281278 1.881230 -1.103730 25 1 0 -4.697983 1.688615 -0.578613 26 1 0 -5.546736 -0.282288 0.681217 27 1 0 -3.961532 -2.054313 1.414685 28 1 0 -1.544524 -1.852892 0.893845 29 1 0 2.152607 -0.533395 -2.146669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0514363 0.2991462 0.2722893 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1300.8869141037 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000403 0.000859 0.000251 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.508199773 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000138 -0.001069390 0.000102715 2 6 -0.001045655 0.002764871 -0.001147007 3 8 0.000412762 -0.000857069 0.000245791 4 7 -0.000150720 -0.000519279 0.000854381 5 6 0.001259935 -0.000100852 -0.000462145 6 8 -0.000316212 -0.000073963 0.000070369 7 6 -0.000053533 -0.000472202 -0.000044372 8 1 0.000019263 0.000127278 -0.000009684 9 6 0.000066751 0.000237325 -0.000549018 10 1 -0.000078140 -0.000044179 0.000061904 11 8 -0.000433707 0.000133364 0.001723392 12 6 0.000366670 0.000267594 -0.000378810 13 1 0.000031474 -0.000036919 0.000101201 14 6 -0.000091039 0.000034630 -0.000224078 15 1 -0.000040510 -0.000207583 -0.000134443 16 6 0.000182753 -0.000028043 -0.000060753 17 1 0.000087158 -0.000185871 -0.000083009 18 6 -0.000058864 -0.000107065 -0.000043751 19 6 0.000326086 0.000051178 0.000599998 20 6 -0.000388992 -0.000383445 -0.000407792 21 6 0.000073388 -0.000018789 -0.000324542 22 6 0.000524005 0.000400984 -0.000128813 23 6 -0.000534229 0.000024590 0.000334751 24 1 0.000154853 0.000259896 0.000271433 25 1 0.000093274 0.000098513 -0.000068562 26 1 0.000048027 -0.000008304 -0.000149752 27 1 -0.000046060 -0.000100859 -0.000105448 28 1 -0.000294533 -0.000275134 0.000172754 29 1 -0.000114342 0.000088724 -0.000216712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764871 RMS 0.000501621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692894 RMS 0.000207947 Search for a local minimum. Step number 2 out of a maximum of 174 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= -5.63D-04 DEPred=-5.99D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3124D-01 Trust test= 9.40D-01 RLast= 1.10D-01 DXMaxT set to 3.31D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00910 0.01003 0.01161 0.01187 Eigenvalues --- 0.01213 0.01526 0.01646 0.01915 0.02038 Eigenvalues --- 0.02196 0.02209 0.02209 0.02211 0.02216 Eigenvalues --- 0.02218 0.02221 0.02222 0.02921 0.03115 Eigenvalues --- 0.04151 0.04360 0.04691 0.05059 0.05420 Eigenvalues --- 0.05852 0.07037 0.07083 0.07528 0.07921 Eigenvalues --- 0.11332 0.13141 0.13274 0.15734 0.15885 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16476 0.20667 0.21965 0.21990 0.22000 Eigenvalues --- 0.23498 0.24967 0.24975 0.24998 0.25000 Eigenvalues --- 0.25151 0.25777 0.27044 0.29641 0.29665 Eigenvalues --- 0.30863 0.33334 0.34041 0.34910 0.34965 Eigenvalues --- 0.35381 0.35417 0.35605 0.35613 0.35650 Eigenvalues --- 0.35865 0.35930 0.35981 0.36567 0.40171 Eigenvalues --- 0.40788 0.42718 0.42825 0.43273 0.47013 Eigenvalues --- 0.47194 0.47230 0.49345 0.53112 0.99635 Eigenvalues --- 1.01975 RFO step: Lambda=-1.37542202D-04 EMin= 5.07001288D-03 Quartic linear search produced a step of -0.04310. Iteration 1 RMS(Cart)= 0.01617888 RMS(Int)= 0.00009193 Iteration 2 RMS(Cart)= 0.00016958 RMS(Int)= 0.00004953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87112 -0.00029 -0.00039 0.00055 0.00022 2.87134 R2 2.90839 -0.00044 -0.00026 0.00018 -0.00009 2.90829 R3 2.99036 -0.00005 -0.00029 0.00121 0.00093 2.99129 R4 2.06493 -0.00006 -0.00030 0.00094 0.00064 2.06557 R5 2.28948 0.00046 -0.00047 0.00215 0.00168 2.29116 R6 2.66690 0.00001 -0.00029 0.00083 0.00059 2.66749 R7 2.66727 -0.00000 -0.00029 0.00089 0.00058 2.66785 R8 2.70570 0.00017 -0.00003 0.00053 0.00049 2.70620 R9 2.28931 0.00032 -0.00046 0.00200 0.00154 2.29085 R10 2.87064 -0.00026 -0.00040 0.00085 0.00039 2.87102 R11 2.06515 -0.00010 -0.00029 0.00081 0.00052 2.06566 R12 2.98877 0.00001 -0.00030 0.00095 0.00065 2.98942 R13 2.05707 0.00001 -0.00031 0.00116 0.00086 2.05793 R14 2.71772 -0.00059 -0.00001 -0.00157 -0.00159 2.71613 R15 2.87883 -0.00023 -0.00033 0.00064 0.00031 2.87914 R16 2.71714 -0.00061 -0.00001 -0.00171 -0.00172 2.71541 R17 2.05712 0.00001 -0.00030 0.00114 0.00084 2.05796 R18 2.87868 -0.00029 -0.00033 0.00024 -0.00009 2.87859 R19 2.04785 -0.00023 -0.00029 0.00046 0.00017 2.04802 R20 2.52661 -0.00008 -0.00050 0.00182 0.00131 2.52792 R21 2.04772 -0.00020 -0.00029 0.00052 0.00024 2.04796 R22 2.64184 -0.00004 -0.00048 0.00176 0.00127 2.64312 R23 2.64207 -0.00009 -0.00048 0.00166 0.00117 2.64325 R24 2.63594 -0.00062 -0.00044 0.00036 -0.00008 2.63586 R25 2.04836 -0.00044 -0.00025 -0.00025 -0.00050 2.04786 R26 2.63904 -0.00067 -0.00046 0.00030 -0.00017 2.63887 R27 2.05333 -0.00015 -0.00028 0.00061 0.00033 2.05367 R28 2.63921 -0.00069 -0.00046 0.00024 -0.00023 2.63898 R29 2.05354 -0.00016 -0.00028 0.00060 0.00032 2.05386 R30 2.63567 -0.00060 -0.00044 0.00042 -0.00003 2.63565 R31 2.05326 -0.00015 -0.00027 0.00061 0.00033 2.05359 R32 2.04879 -0.00041 -0.00024 -0.00019 -0.00043 2.04836 A1 1.84278 -0.00007 -0.00007 -0.00039 -0.00043 1.84236 A2 2.03240 -0.00023 0.00010 -0.00434 -0.00424 2.02816 A3 1.91659 0.00027 -0.00012 0.00393 0.00379 1.92038 A4 1.76223 0.00014 0.00011 0.00075 0.00083 1.76306 A5 1.99344 -0.00012 0.00002 -0.00095 -0.00094 1.99250 A6 1.91400 -0.00003 -0.00000 0.00047 0.00048 1.91448 A7 2.21600 -0.00025 -0.00009 -0.00028 -0.00081 2.21519 A8 1.88219 0.00042 0.00020 0.00130 0.00128 1.88347 A9 2.18465 -0.00015 -0.00009 0.00017 -0.00036 2.18430 A10 1.97455 -0.00069 -0.00026 -0.00196 -0.00215 1.97239 A11 2.15583 0.00043 0.00015 0.00123 0.00135 2.15719 A12 2.15208 0.00025 0.00011 0.00072 0.00079 2.15287 A13 2.18437 -0.00025 -0.00009 -0.00075 -0.00085 2.18351 A14 1.88217 0.00042 0.00020 0.00117 0.00131 1.88348 A15 2.21664 -0.00016 -0.00011 -0.00036 -0.00047 2.21616 A16 1.84301 -0.00008 -0.00007 -0.00034 -0.00043 1.84258 A17 1.99184 -0.00002 0.00004 -0.00001 0.00003 1.99187 A18 1.76318 -0.00001 0.00010 -0.00026 -0.00015 1.76303 A19 1.91809 0.00006 -0.00012 0.00047 0.00036 1.91844 A20 2.03155 0.00000 0.00009 0.00029 0.00037 2.03192 A21 1.91359 0.00003 -0.00002 -0.00020 -0.00022 1.91337 A22 2.01066 -0.00003 0.00009 -0.00053 -0.00043 2.01022 A23 1.73817 -0.00019 -0.00015 -0.00152 -0.00167 1.73650 A24 1.88677 0.00011 0.00002 0.00095 0.00096 1.88773 A25 1.93865 0.00027 0.00020 0.00069 0.00089 1.93954 A26 2.06439 0.00001 0.00000 0.00065 0.00065 2.06503 A27 1.78424 -0.00022 -0.00021 -0.00062 -0.00083 1.78341 A28 1.68098 0.00047 0.00014 0.00247 0.00261 1.68359 A29 1.73868 -0.00025 -0.00014 0.00003 -0.00010 1.73857 A30 2.01022 0.00001 0.00009 0.00004 0.00013 2.01034 A31 1.88645 0.00010 0.00001 -0.00088 -0.00087 1.88557 A32 1.93866 0.00026 0.00020 0.00114 0.00133 1.93999 A33 1.78400 -0.00019 -0.00023 -0.00118 -0.00141 1.78259 A34 2.06491 0.00000 0.00001 0.00066 0.00067 2.06558 A35 2.19081 -0.00011 -0.00003 -0.00080 -0.00083 2.18998 A36 1.83850 0.00002 0.00017 -0.00023 -0.00007 1.83843 A37 2.24923 0.00008 -0.00012 0.00062 0.00051 2.24974 A38 1.83822 0.00004 0.00016 0.00022 0.00038 1.83860 A39 2.19036 -0.00011 -0.00003 -0.00077 -0.00080 2.18956 A40 2.24967 0.00007 -0.00011 0.00055 0.00044 2.25011 A41 2.09297 0.00015 0.00004 0.00032 0.00036 2.09334 A42 2.08738 0.00013 -0.00000 0.00042 0.00041 2.08779 A43 2.10284 -0.00028 -0.00004 -0.00074 -0.00078 2.10206 A44 2.08603 -0.00001 0.00003 -0.00005 -0.00002 2.08601 A45 2.09264 0.00003 0.00005 -0.00009 -0.00003 2.09260 A46 2.10443 -0.00002 -0.00009 0.00014 0.00005 2.10448 A47 2.10039 0.00017 -0.00001 0.00064 0.00063 2.10102 A48 2.08496 -0.00010 0.00003 -0.00051 -0.00048 2.08448 A49 2.09782 -0.00007 -0.00002 -0.00013 -0.00014 2.09768 A50 2.09060 -0.00004 -0.00000 -0.00045 -0.00045 2.09015 A51 2.09629 0.00002 0.00000 0.00022 0.00022 2.09651 A52 2.09630 0.00002 -0.00000 0.00023 0.00023 2.09652 A53 2.10014 0.00016 -0.00002 0.00061 0.00060 2.10074 A54 2.09797 -0.00006 -0.00001 -0.00013 -0.00014 2.09784 A55 2.08506 -0.00010 0.00003 -0.00049 -0.00046 2.08460 A56 2.08630 0.00001 0.00004 -0.00001 0.00003 2.08633 A57 2.09252 0.00002 0.00003 -0.00006 -0.00002 2.09250 A58 2.10428 -0.00002 -0.00007 0.00007 -0.00000 2.10428 D1 -3.10741 -0.00033 -0.00079 -0.03031 -0.03108 -3.13849 D2 0.00742 0.00026 0.00029 0.01743 0.01773 0.02515 D3 -1.16903 -0.00032 -0.00066 -0.03178 -0.03242 -1.20145 D4 1.94579 0.00028 0.00042 0.01597 0.01640 1.96219 D5 1.01891 -0.00030 -0.00069 -0.03118 -0.03187 0.98704 D6 -2.14946 0.00029 0.00038 0.01657 0.01695 -2.13251 D7 -0.00073 -0.00018 -0.00002 -0.00997 -0.00998 -0.01071 D8 -2.10925 -0.00019 0.00016 -0.01031 -0.01015 -2.11940 D9 2.12240 -0.00021 0.00010 -0.00991 -0.00981 2.11259 D10 -2.12429 0.00005 -0.00015 -0.00532 -0.00546 -2.12975 D11 2.05038 0.00003 0.00003 -0.00566 -0.00563 2.04475 D12 -0.00116 0.00001 -0.00003 -0.00525 -0.00529 -0.00645 D13 2.10672 0.00004 -0.00021 -0.00591 -0.00611 2.10061 D14 -0.00180 0.00003 -0.00004 -0.00624 -0.00627 -0.00807 D15 -2.05334 0.00001 -0.00010 -0.00584 -0.00594 -2.05927 D16 -2.62284 0.00027 0.00006 0.00753 0.00757 -2.61528 D17 1.58581 0.00011 -0.00013 0.00613 0.00598 1.59179 D18 -0.76710 -0.00000 -0.00023 0.00601 0.00576 -0.76134 D19 -0.63830 0.00018 0.00009 0.00566 0.00576 -0.63254 D20 -2.71283 0.00002 -0.00010 0.00427 0.00417 -2.70866 D21 1.21744 -0.00010 -0.00021 0.00415 0.00395 1.22139 D22 1.47110 0.00011 0.00016 0.00518 0.00533 1.47643 D23 -0.60344 -0.00005 -0.00003 0.00378 0.00375 -0.59969 D24 -2.95635 -0.00017 -0.00014 0.00366 0.00353 -2.95282 D25 -0.01214 -0.00026 -0.00048 -0.01922 -0.01970 -0.03184 D26 -3.11392 -0.00025 -0.00048 -0.01895 -0.01944 -3.13336 D27 3.10329 0.00032 0.00057 0.02744 0.02803 3.13131 D28 0.00151 0.00033 0.00057 0.02770 0.02828 0.02980 D29 -3.12528 0.00008 0.00039 0.00051 0.00090 -3.12438 D30 0.01166 0.00014 0.00047 0.01263 0.01309 0.02475 D31 -0.02341 0.00008 0.00040 0.00026 0.00066 -0.02275 D32 3.11353 0.00014 0.00047 0.01237 0.01285 3.12638 D33 0.81195 -0.00034 0.00175 -0.03088 -0.02913 0.78282 D34 -2.32940 -0.00035 0.00176 -0.03153 -0.02977 -2.35917 D35 -2.28583 -0.00031 0.00176 -0.03053 -0.02878 -2.31461 D36 0.85600 -0.00033 0.00176 -0.03118 -0.02942 0.82658 D37 -0.00620 0.00003 -0.00026 -0.00080 -0.00106 -0.00726 D38 2.14974 -0.00000 -0.00033 -0.00076 -0.00109 2.14865 D39 -1.94546 0.00009 -0.00039 -0.00040 -0.00079 -1.94625 D40 3.13064 0.00009 -0.00018 0.01160 0.01141 -3.14114 D41 -0.99662 0.00006 -0.00025 0.01164 0.01139 -0.98523 D42 1.19138 0.00015 -0.00031 0.01200 0.01169 1.20306 D43 2.71453 -0.00000 0.00015 0.00300 0.00315 2.71768 D44 0.64012 -0.00020 -0.00004 0.00336 0.00333 0.64345 D45 -1.21577 0.00009 0.00025 0.00437 0.00463 -1.21114 D46 -1.58362 -0.00010 0.00017 0.00255 0.00271 -1.58091 D47 2.62516 -0.00030 -0.00002 0.00292 0.00289 2.62805 D48 0.76927 -0.00001 0.00027 0.00393 0.00419 0.77345 D49 0.60665 0.00001 0.00006 0.00324 0.00329 0.60994 D50 -1.46776 -0.00018 -0.00013 0.00361 0.00348 -1.46428 D51 2.95953 0.00010 0.00016 0.00462 0.00477 2.96431 D52 -1.07169 -0.00002 0.00003 -0.00137 -0.00133 -1.07302 D53 3.08454 0.00000 -0.00007 -0.00021 -0.00028 3.08426 D54 0.86639 -0.00002 -0.00005 -0.00098 -0.00103 0.86536 D55 1.26922 -0.00009 -0.00018 0.00196 0.00178 1.27100 D56 -1.77362 -0.00009 -0.00041 0.00194 0.00152 -1.77210 D57 -2.68911 -0.00001 -0.00002 0.00278 0.00276 -2.68636 D58 0.55123 -0.00001 -0.00026 0.00276 0.00250 0.55373 D59 -0.55446 0.00017 0.00007 0.00358 0.00364 -0.55082 D60 2.68588 0.00017 -0.00017 0.00356 0.00339 2.68927 D61 1.07100 -0.00002 -0.00005 -0.00216 -0.00221 1.06879 D62 -3.08546 -0.00003 0.00007 -0.00160 -0.00153 -3.08699 D63 -0.86683 -0.00000 0.00004 -0.00092 -0.00088 -0.86771 D64 1.77774 0.00014 0.00043 -0.00167 -0.00125 1.77650 D65 -1.26795 0.00016 0.00021 0.00254 0.00274 -1.26520 D66 -2.68140 -0.00018 0.00019 -0.00237 -0.00218 -2.68358 D67 0.55610 -0.00016 -0.00002 0.00183 0.00181 0.55791 D68 -0.54662 0.00001 0.00027 -0.00143 -0.00116 -0.54778 D69 2.69088 0.00003 0.00006 0.00277 0.00283 2.69371 D70 -0.00088 0.00000 -0.00002 -0.00313 -0.00316 -0.00405 D71 3.03740 -0.00002 0.00023 -0.00322 -0.00299 3.03441 D72 -3.04220 0.00003 -0.00026 0.00137 0.00111 -3.04109 D73 -0.00393 0.00002 -0.00000 0.00129 0.00129 -0.00264 D74 -3.13571 -0.00003 -0.00010 -0.00082 -0.00092 -3.13663 D75 -0.00853 -0.00002 -0.00010 -0.00043 -0.00053 -0.00906 D76 0.00563 -0.00001 -0.00011 -0.00017 -0.00027 0.00536 D77 3.13281 -0.00000 -0.00010 0.00022 0.00012 3.13293 D78 -3.13700 0.00000 -0.00008 0.00038 0.00030 -3.13670 D79 -0.00882 0.00000 -0.00005 0.00043 0.00038 -0.00844 D80 0.00484 -0.00001 -0.00008 -0.00027 -0.00035 0.00449 D81 3.13302 -0.00001 -0.00004 -0.00022 -0.00026 3.13276 D82 -0.01067 0.00003 0.00018 0.00050 0.00069 -0.00999 D83 3.13502 0.00000 0.00005 -0.00014 -0.00009 3.13493 D84 -3.13775 0.00002 0.00018 0.00011 0.00029 -3.13746 D85 0.00794 -0.00001 0.00005 -0.00053 -0.00049 0.00745 D86 0.00522 -0.00002 -0.00008 -0.00040 -0.00048 0.00474 D87 -3.13667 -0.00002 -0.00010 -0.00041 -0.00051 -3.13718 D88 -3.14050 0.00001 0.00006 0.00025 0.00030 -3.14020 D89 0.00079 0.00001 0.00004 0.00024 0.00027 0.00106 D90 0.00538 -0.00001 -0.00010 -0.00003 -0.00014 0.00525 D91 -3.14085 0.00001 0.00002 0.00048 0.00050 -3.14035 D92 -3.13591 -0.00001 -0.00009 -0.00002 -0.00011 -3.13602 D93 0.00105 0.00001 0.00003 0.00049 0.00053 0.00157 D94 -0.01036 0.00002 0.00018 0.00037 0.00055 -0.00981 D95 -3.13845 0.00002 0.00014 0.00032 0.00046 -3.13799 D96 3.13584 0.00000 0.00006 -0.00015 -0.00009 3.13575 D97 0.00775 -0.00000 0.00002 -0.00020 -0.00017 0.00758 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.064355 0.001800 NO RMS Displacement 0.016136 0.001200 NO Predicted change in Energy=-7.085911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017009 0.011550 0.000997 2 6 0 0.014870 0.032360 1.520301 3 8 0 0.983131 0.045198 2.249885 4 7 0 -1.328454 0.004733 1.953034 5 6 0 -2.252292 0.008366 0.885517 6 8 0 -3.458420 0.005054 1.007313 7 6 0 -1.465013 0.006117 -0.413868 8 1 0 -1.755148 -0.853492 -1.023595 9 6 0 -1.539963 1.324740 -1.284572 10 1 0 -2.341315 1.348316 -2.021607 11 8 0 -0.252628 1.262246 -1.920759 12 6 0 0.526814 1.327815 -0.715374 13 1 0 1.592702 1.351432 -0.937417 14 6 0 -0.089664 2.523070 -0.000027 15 1 0 0.418058 3.157184 0.717373 16 6 0 -1.380177 2.519099 -0.352231 17 1 0 -2.186236 3.147485 0.008150 18 6 0 -1.717632 0.023761 3.331063 19 6 0 -1.104281 0.915111 4.217399 20 6 0 -1.485893 0.922088 5.559000 21 6 0 -2.481215 0.055048 6.014625 22 6 0 -3.093324 -0.827563 5.122155 23 6 0 -2.711502 -0.851644 3.780929 24 1 0 -3.186733 -1.533041 3.084659 25 1 0 -3.869496 -1.504592 5.468768 26 1 0 -2.778184 0.066884 7.060058 27 1 0 -1.003984 1.610913 6.247706 28 1 0 -0.329587 1.583904 3.861122 29 1 0 0.586056 -0.848697 -0.360835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519448 0.000000 3 O 2.447861 1.212431 0.000000 4 N 2.370815 1.411573 2.330919 0.000000 5 C 2.435593 2.354474 3.511527 1.411765 0.000000 6 O 3.618193 3.511075 4.612264 2.330482 1.212267 7 C 1.539003 2.435518 3.618082 2.370838 1.519281 8 H 2.222302 3.223213 4.361364 3.127129 2.152826 9 C 2.408592 3.457609 4.527209 3.502748 2.636198 10 H 3.382242 4.452916 5.567379 4.316118 3.202306 11 O 2.308699 3.664024 4.516922 4.212483 3.666887 12 C 1.582923 2.634110 3.262836 3.508984 3.468030 13 H 2.271281 3.204665 3.498102 4.324518 4.462163 14 C 2.513785 2.919924 3.514661 3.419220 3.432912 15 H 3.251008 3.251427 3.514593 3.809870 4.132082 16 C 2.892179 3.411217 4.298421 3.411591 2.931959 17 H 3.832549 4.103105 4.969352 3.794108 3.260093 18 C 3.754793 2.506092 2.909215 1.432057 2.503356 19 C 4.455532 3.050588 2.997524 2.450795 3.638895 20 C 5.829167 4.399431 4.220812 3.724154 4.823246 21 C 6.512046 5.141002 5.116157 4.222312 5.134427 22 C 6.050168 4.834634 5.062522 3.721668 4.399456 23 C 4.741072 3.650343 4.098626 2.446918 3.055143 24 H 4.707302 3.892038 4.536018 2.664307 2.843473 25 H 6.877508 5.748122 6.025864 4.592967 5.090243 26 H 7.592530 6.204132 6.106204 5.309169 6.197172 27 H 6.528535 5.087067 4.731032 4.596662 5.734065 28 H 4.182463 2.829379 2.585910 2.670640 3.877285 29 H 1.093051 2.154341 2.787934 3.122127 3.216235 6 7 8 9 10 6 O 0.000000 7 C 2.448148 0.000000 8 H 2.786184 1.093102 0.000000 9 C 3.267229 1.581933 2.204339 0.000000 10 H 3.496661 2.270293 2.487485 1.089009 0.000000 11 O 4.520094 2.306179 2.745692 1.437314 2.092891 12 C 4.538661 2.409392 3.171822 2.143727 3.151639 13 H 5.577504 3.381360 4.009641 3.151955 4.080683 14 C 4.324772 2.897913 3.901628 2.278029 3.246038 15 H 5.004705 3.841209 4.882552 3.346562 4.288141 16 C 3.533819 2.515169 3.459148 1.523576 2.254182 17 H 3.534353 3.250609 4.154293 2.326198 2.716794 18 C 2.903533 3.753483 4.442299 4.798771 5.549280 19 C 4.083483 4.733395 5.569525 5.534375 6.375196 20 C 5.044766 6.042730 6.823176 6.855620 7.640616 21 C 5.102020 6.508501 7.133664 7.468357 8.140832 22 C 4.214080 5.830434 6.289803 6.934803 7.505551 23 C 2.997459 4.459350 4.898782 5.636351 6.216614 24 H 2.599022 4.192018 4.403291 5.474390 5.923758 25 H 4.727853 6.532165 6.858948 7.683713 8.159665 26 H 6.091163 7.588654 8.199947 8.529258 9.182024 27 H 6.005394 6.867640 7.714231 7.556744 8.380868 28 H 4.519578 4.696184 5.642126 5.292480 6.221660 29 H 4.354137 2.222701 2.433211 3.177589 4.019270 11 12 13 14 15 11 O 0.000000 12 C 1.436935 0.000000 13 H 2.092883 1.089026 0.000000 14 C 2.303355 1.523286 2.254282 0.000000 15 H 3.316677 2.326195 2.716405 1.083764 0.000000 16 C 2.304632 2.277640 3.247137 1.337717 2.187431 17 H 3.318683 3.345942 4.289554 2.187596 2.699155 18 C 5.591219 4.807469 5.562459 4.471352 4.605528 19 C 6.206674 5.211818 5.834057 4.626193 4.426578 20 C 7.588376 6.601771 7.201772 5.951082 5.662335 21 C 8.330322 7.480713 8.161391 6.927243 6.788956 22 C 7.876516 7.199153 7.963998 6.818025 6.900009 23 C 6.559257 5.954283 6.755924 5.705993 5.937190 24 H 6.440250 6.034500 6.880427 5.963150 6.371560 25 H 8.679991 8.098993 8.889976 7.772831 7.917767 26 H 9.405446 8.542266 9.204038 7.943915 7.745681 27 H 8.210355 7.134983 7.644351 6.379826 5.915889 28 H 5.791333 4.662974 5.174477 3.980964 3.594071 29 H 2.755510 2.205995 2.487237 3.457685 4.151847 16 17 18 19 20 16 C 0.000000 17 H 1.083732 0.000000 18 C 4.461753 4.584648 0.000000 19 C 4.850816 4.885888 1.398677 0.000000 20 C 6.124073 6.021197 2.413379 1.394837 0.000000 21 C 6.915251 6.762243 2.790259 2.421916 1.396431 22 C 6.641078 6.540403 2.413564 2.794958 2.415771 23 C 5.497031 5.522934 1.398746 2.427981 2.794598 24 H 5.612103 5.689748 2.154671 3.407809 3.878515 25 H 7.501388 7.368415 3.396492 3.881662 3.402716 26 H 7.931570 7.718155 3.877117 3.406193 2.157444 27 H 6.672742 6.533823 3.396344 2.148568 1.086753 28 H 4.441922 4.553826 2.154455 1.083682 2.158201 29 H 3.899768 4.877625 4.438274 5.189266 6.517138 21 22 23 24 25 21 C 0.000000 22 C 1.396490 0.000000 23 C 2.421678 1.394724 0.000000 24 H 3.406536 2.158197 1.083946 0.000000 25 H 2.158185 1.086716 2.148509 2.480111 0.000000 26 H 1.086858 2.157503 3.405999 4.304704 2.488514 27 H 2.158067 3.402701 3.881339 4.965251 4.303984 28 H 3.406534 3.878610 3.407615 4.299015 4.965308 29 H 7.132419 6.603140 5.294158 5.154968 7.366574 26 27 28 29 26 H 0.000000 27 H 2.488318 0.000000 28 H 4.304668 2.480186 0.000000 29 H 8.199149 7.228466 4.957910 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824303 -0.424621 -1.104745 2 6 0 0.401832 -0.929363 -0.930001 3 8 0 -0.015100 -2.037413 -1.191500 4 7 0 -0.378200 0.135204 -0.429216 5 6 0 0.371577 1.309789 -0.202790 6 8 0 -0.073896 2.346806 0.239633 7 6 0 1.806586 1.035892 -0.619855 8 1 0 2.119771 1.761279 -1.375236 9 6 0 2.879078 0.981723 0.541754 10 1 0 3.356345 1.932052 0.776345 11 8 0 3.815924 0.061958 -0.043246 12 6 0 2.911630 -1.050586 -0.139586 13 1 0 3.417031 -1.935756 -0.523020 14 6 0 2.321075 -1.105656 1.263487 15 1 0 1.919285 -1.990900 1.742499 16 6 0 2.297310 0.162913 1.687345 17 1 0 1.869533 0.569125 2.596451 18 6 0 -1.774461 0.022840 -0.131529 19 6 0 -2.252123 -1.091803 0.565399 20 6 0 -3.614633 -1.195198 0.845480 21 6 0 -4.496294 -0.189111 0.444879 22 6 0 -4.010705 0.923741 -0.245013 23 6 0 -2.652066 1.032114 -0.540999 24 1 0 -2.271094 1.896033 -1.073393 25 1 0 -4.690269 1.711446 -0.559124 26 1 0 -5.556573 -0.272016 0.668924 27 1 0 -3.985122 -2.064881 1.381597 28 1 0 -1.565615 -1.872460 0.871416 29 1 0 2.140037 -0.547207 -2.143997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0533235 0.2985285 0.2710616 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1300.2545222498 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.62D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001399 -0.000244 0.000011 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.508196334 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013428 0.001163205 0.000109657 2 6 0.000285363 -0.004166433 -0.000002552 3 8 -0.000736724 0.001587414 -0.000678454 4 7 -0.000091766 0.001299194 0.000452550 5 6 -0.000019128 -0.001347465 -0.000187333 6 8 0.000833233 0.000394673 -0.000306668 7 6 -0.000144290 0.000365887 0.000434248 8 1 0.000016445 0.000291312 0.000205673 9 6 0.000246779 0.000068086 -0.000300261 10 1 0.000189315 0.000022774 0.000242672 11 8 -0.000083511 0.000152724 0.000192780 12 6 -0.000081580 0.000130947 -0.000540153 13 1 -0.000294859 -0.000003590 0.000062916 14 6 -0.000710688 -0.000119654 0.000030808 15 1 -0.000163729 -0.000145396 -0.000163414 16 6 0.000582407 0.000002343 0.000070943 17 1 0.000218275 -0.000144976 -0.000096062 18 6 -0.000059803 0.000266494 0.000179729 19 6 -0.000030377 -0.000218444 0.000311580 20 6 -0.000207725 -0.000297900 -0.000313721 21 6 0.000043624 -0.000000674 -0.000208642 22 6 0.000429250 0.000306278 -0.000133458 23 6 -0.000156238 0.000122028 0.000157796 24 1 0.000110820 0.000245753 0.000325305 25 1 0.000190066 0.000144265 -0.000114402 26 1 0.000072952 0.000004526 -0.000268911 27 1 -0.000103132 -0.000153855 -0.000182465 28 1 -0.000221172 -0.000200312 0.000203610 29 1 -0.000127236 0.000230795 0.000516227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166433 RMS 0.000596797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980195 RMS 0.000255818 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.44D-06 DEPred=-7.09D-05 R=-4.85D-02 Trust test=-4.85D-02 RLast= 1.07D-01 DXMaxT set to 1.66D-01 ITU= -1 1 0 Eigenvalues --- 0.00507 0.00715 0.00962 0.01113 0.01183 Eigenvalues --- 0.01513 0.01646 0.01912 0.02039 0.02195 Eigenvalues --- 0.02208 0.02209 0.02210 0.02216 0.02218 Eigenvalues --- 0.02221 0.02222 0.02579 0.02917 0.03415 Eigenvalues --- 0.04158 0.04424 0.04781 0.05140 0.05460 Eigenvalues --- 0.05852 0.07080 0.07169 0.07529 0.07923 Eigenvalues --- 0.11514 0.13169 0.13286 0.15730 0.15867 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16017 Eigenvalues --- 0.16521 0.20559 0.21934 0.21977 0.22003 Eigenvalues --- 0.23473 0.24958 0.24986 0.24999 0.25078 Eigenvalues --- 0.25132 0.25446 0.27053 0.29636 0.29708 Eigenvalues --- 0.31046 0.33353 0.33644 0.34911 0.35025 Eigenvalues --- 0.35406 0.35417 0.35605 0.35613 0.35647 Eigenvalues --- 0.35869 0.35920 0.35981 0.36959 0.40010 Eigenvalues --- 0.40789 0.42503 0.42824 0.43272 0.47011 Eigenvalues --- 0.47166 0.47230 0.50201 0.54883 0.99074 Eigenvalues --- 1.01973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32555660D-04. DidBck=T Rises=T En-DIIS coefs: 0.49400 0.50600 Iteration 1 RMS(Cart)= 0.01645873 RMS(Int)= 0.00007897 Iteration 2 RMS(Cart)= 0.00014101 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87134 -0.00048 -0.00011 -0.00035 -0.00047 2.87087 R2 2.90829 -0.00037 0.00005 -0.00056 -0.00051 2.90778 R3 2.99129 0.00016 -0.00047 0.00106 0.00058 2.99187 R4 2.06557 -0.00042 -0.00032 0.00016 -0.00016 2.06541 R5 2.29116 -0.00098 -0.00085 0.00131 0.00046 2.29162 R6 2.66749 -0.00025 -0.00030 0.00041 0.00010 2.66759 R7 2.66785 -0.00008 -0.00029 0.00059 0.00030 2.66815 R8 2.70620 -0.00006 -0.00025 0.00040 0.00015 2.70635 R9 2.29085 -0.00086 -0.00078 0.00124 0.00046 2.29131 R10 2.87102 -0.00051 -0.00020 -0.00025 -0.00043 2.87059 R11 2.06566 -0.00035 -0.00026 0.00014 -0.00012 2.06554 R12 2.98942 0.00003 -0.00033 0.00101 0.00069 2.99011 R13 2.05793 -0.00030 -0.00043 0.00053 0.00009 2.05802 R14 2.71613 -0.00030 0.00081 -0.00184 -0.00103 2.71510 R15 2.87914 -0.00030 -0.00016 -0.00018 -0.00033 2.87881 R16 2.71541 -0.00029 0.00087 -0.00192 -0.00105 2.71437 R17 2.05796 -0.00030 -0.00043 0.00051 0.00009 2.05805 R18 2.87859 -0.00014 0.00004 -0.00001 0.00003 2.87863 R19 2.04802 -0.00027 -0.00008 -0.00007 -0.00015 2.04787 R20 2.52792 -0.00091 -0.00066 0.00071 0.00005 2.52797 R21 2.04796 -0.00028 -0.00012 -0.00002 -0.00014 2.04782 R22 2.64312 -0.00037 -0.00064 0.00103 0.00039 2.64350 R23 2.64325 -0.00041 -0.00059 0.00090 0.00031 2.64356 R24 2.63586 -0.00066 0.00004 -0.00053 -0.00049 2.63537 R25 2.04786 -0.00035 0.00025 -0.00081 -0.00055 2.04731 R26 2.63887 -0.00067 0.00008 -0.00063 -0.00054 2.63833 R27 2.05367 -0.00026 -0.00017 0.00009 -0.00008 2.05359 R28 2.63898 -0.00066 0.00011 -0.00067 -0.00056 2.63842 R29 2.05386 -0.00028 -0.00016 0.00006 -0.00011 2.05376 R30 2.63565 -0.00063 0.00001 -0.00045 -0.00044 2.63521 R31 2.05359 -0.00026 -0.00017 0.00009 -0.00008 2.05351 R32 2.04836 -0.00041 0.00022 -0.00083 -0.00061 2.04775 A1 1.84236 -0.00004 0.00022 -0.00034 -0.00012 1.84223 A2 2.02816 0.00029 0.00215 -0.00234 -0.00020 2.02796 A3 1.92038 -0.00029 -0.00192 0.00145 -0.00047 1.91992 A4 1.76306 -0.00017 -0.00042 0.00029 -0.00012 1.76294 A5 1.99250 0.00018 0.00047 0.00005 0.00051 1.99302 A6 1.91448 0.00006 -0.00024 0.00068 0.00044 1.91492 A7 2.21519 -0.00025 0.00041 -0.00125 -0.00078 2.21442 A8 1.88347 0.00029 -0.00065 0.00177 0.00114 1.88461 A9 2.18430 -0.00002 0.00018 -0.00041 -0.00017 2.18412 A10 1.97239 -0.00045 0.00109 -0.00256 -0.00148 1.97091 A11 2.15719 0.00008 -0.00068 0.00128 0.00060 2.15779 A12 2.15287 0.00037 -0.00040 0.00132 0.00092 2.15379 A13 2.18351 0.00011 0.00043 -0.00056 -0.00017 2.18335 A14 1.88348 0.00028 -0.00066 0.00178 0.00109 1.88457 A15 2.21616 -0.00039 0.00024 -0.00114 -0.00094 2.21522 A16 1.84258 -0.00007 0.00022 -0.00048 -0.00026 1.84232 A17 1.99187 0.00007 -0.00001 0.00057 0.00055 1.99241 A18 1.76303 0.00004 0.00007 0.00003 0.00011 1.76314 A19 1.91844 0.00002 -0.00018 0.00061 0.00043 1.91887 A20 2.03192 0.00003 -0.00019 -0.00038 -0.00057 2.03136 A21 1.91337 -0.00009 0.00011 -0.00037 -0.00026 1.91311 A22 2.01022 0.00003 0.00022 -0.00032 -0.00011 2.01012 A23 1.73650 0.00011 0.00085 -0.00036 0.00049 1.73699 A24 1.88773 -0.00009 -0.00048 0.00006 -0.00043 1.88730 A25 1.93954 -0.00005 -0.00045 0.00097 0.00052 1.94006 A26 2.06503 -0.00002 -0.00033 0.00032 -0.00000 2.06503 A27 1.78341 0.00003 0.00042 -0.00082 -0.00040 1.78301 A28 1.68359 -0.00015 -0.00132 0.00199 0.00067 1.68426 A29 1.73857 0.00018 0.00005 -0.00022 -0.00017 1.73841 A30 2.01034 -0.00004 -0.00006 -0.00011 -0.00017 2.01017 A31 1.88557 -0.00010 0.00044 -0.00065 -0.00021 1.88537 A32 1.93999 -0.00005 -0.00067 0.00102 0.00035 1.94034 A33 1.78259 -0.00002 0.00071 -0.00082 -0.00010 1.78249 A34 2.06558 0.00006 -0.00034 0.00059 0.00025 2.06583 A35 2.18998 0.00001 0.00042 -0.00064 -0.00021 2.18976 A36 1.83843 0.00006 0.00004 0.00005 0.00009 1.83852 A37 2.24974 -0.00006 -0.00026 0.00040 0.00015 2.24989 A38 1.83860 0.00005 -0.00019 0.00000 -0.00019 1.83841 A39 2.18956 -0.00001 0.00040 -0.00064 -0.00024 2.18933 A40 2.25011 -0.00004 -0.00022 0.00045 0.00023 2.25034 A41 2.09334 0.00010 -0.00018 0.00049 0.00031 2.09364 A42 2.08779 0.00008 -0.00021 0.00051 0.00030 2.08809 A43 2.10206 -0.00018 0.00039 -0.00100 -0.00061 2.10145 A44 2.08601 0.00005 0.00001 0.00009 0.00010 2.08611 A45 2.09260 0.00007 0.00002 0.00015 0.00017 2.09277 A46 2.10448 -0.00012 -0.00003 -0.00024 -0.00027 2.10421 A47 2.10102 0.00009 -0.00032 0.00074 0.00042 2.10144 A48 2.08448 -0.00007 0.00024 -0.00061 -0.00036 2.08412 A49 2.09768 -0.00002 0.00007 -0.00013 -0.00006 2.09762 A50 2.09015 -0.00009 0.00023 -0.00066 -0.00043 2.08972 A51 2.09651 0.00004 -0.00011 0.00032 0.00021 2.09672 A52 2.09652 0.00005 -0.00011 0.00034 0.00023 2.09675 A53 2.10074 0.00014 -0.00030 0.00083 0.00052 2.10126 A54 2.09784 -0.00003 0.00007 -0.00015 -0.00008 2.09776 A55 2.08460 -0.00011 0.00023 -0.00067 -0.00044 2.08416 A56 2.08633 -0.00001 -0.00001 0.00001 -0.00000 2.08633 A57 2.09250 0.00010 0.00001 0.00023 0.00024 2.09274 A58 2.10428 -0.00009 0.00000 -0.00024 -0.00024 2.10404 D1 -3.13849 0.00066 0.01573 0.00387 0.01958 -3.11891 D2 0.02515 -0.00047 -0.00897 -0.00175 -0.01074 0.01442 D3 -1.20145 0.00058 0.01640 0.00287 0.01926 -1.18219 D4 1.96219 -0.00056 -0.00830 -0.00275 -0.01106 1.95113 D5 0.98704 0.00064 0.01612 0.00319 0.01930 1.00634 D6 -2.13251 -0.00050 -0.00858 -0.00243 -0.01101 -2.14352 D7 -0.01071 0.00022 0.00505 -0.00271 0.00234 -0.00837 D8 -2.11940 0.00019 0.00514 -0.00347 0.00166 -2.11773 D9 2.11259 0.00024 0.00497 -0.00331 0.00166 2.11425 D10 -2.12975 -0.00002 0.00277 -0.00010 0.00266 -2.12709 D11 2.04475 -0.00004 0.00285 -0.00087 0.00198 2.04673 D12 -0.00645 0.00001 0.00268 -0.00070 0.00198 -0.00447 D13 2.10061 -0.00007 0.00309 -0.00110 0.00198 2.10259 D14 -0.00807 -0.00009 0.00318 -0.00187 0.00130 -0.00677 D15 -2.05927 -0.00004 0.00300 -0.00171 0.00130 -2.05798 D16 -2.61528 -0.00002 -0.00383 0.00290 -0.00093 -2.61620 D17 1.59179 -0.00006 -0.00303 0.00187 -0.00116 1.59063 D18 -0.76134 -0.00001 -0.00292 0.00175 -0.00116 -0.76250 D19 -0.63254 -0.00005 -0.00291 0.00168 -0.00123 -0.63378 D20 -2.70866 -0.00009 -0.00211 0.00064 -0.00147 -2.71013 D21 1.22139 -0.00003 -0.00200 0.00053 -0.00147 1.21993 D22 1.47643 0.00009 -0.00270 0.00219 -0.00051 1.47591 D23 -0.59969 0.00006 -0.00190 0.00115 -0.00075 -0.60044 D24 -2.95282 0.00011 -0.00178 0.00104 -0.00075 -2.95357 D25 -0.03184 0.00059 0.00997 0.00616 0.01612 -0.01571 D26 -3.13336 0.00054 0.00984 0.00505 0.01489 -3.11846 D27 3.13131 -0.00051 -0.01418 0.00069 -0.01352 3.11779 D28 0.02980 -0.00056 -0.01431 -0.00042 -0.01475 0.01504 D29 -3.12438 -0.00006 -0.00046 0.00242 0.00198 -3.12240 D30 0.02475 -0.00045 -0.00662 -0.00796 -0.01458 0.01017 D31 -0.02275 -0.00002 -0.00033 0.00353 0.00320 -0.01955 D32 3.12638 -0.00040 -0.00650 -0.00685 -0.01336 3.11302 D33 0.78282 -0.00021 0.01474 -0.03504 -0.02031 0.76251 D34 -2.35917 -0.00017 0.01506 -0.03462 -0.01956 -2.37873 D35 -2.31461 -0.00025 0.01456 -0.03618 -0.02161 -2.33623 D36 0.82658 -0.00021 0.01489 -0.03576 -0.02087 0.80572 D37 -0.00726 0.00011 0.00054 0.00628 0.00683 -0.00043 D38 2.14865 0.00017 0.00055 0.00702 0.00758 2.15623 D39 -1.94625 0.00009 0.00040 0.00674 0.00714 -1.93910 D40 -3.14114 -0.00028 -0.00578 -0.00435 -0.01012 3.13193 D41 -0.98523 -0.00022 -0.00576 -0.00361 -0.00937 -0.99460 D42 1.20306 -0.00030 -0.00591 -0.00390 -0.00981 1.19326 D43 2.71768 0.00006 -0.00159 0.00031 -0.00129 2.71639 D44 0.64345 0.00003 -0.00169 -0.00048 -0.00217 0.64128 D45 -1.21114 -0.00002 -0.00234 0.00053 -0.00181 -1.21296 D46 -1.58091 0.00002 -0.00137 -0.00041 -0.00178 -1.58269 D47 2.62805 -0.00001 -0.00146 -0.00120 -0.00266 2.62539 D48 0.77345 -0.00007 -0.00212 -0.00019 -0.00230 0.77115 D49 0.60994 -0.00000 -0.00167 -0.00020 -0.00186 0.60808 D50 -1.46428 -0.00003 -0.00176 -0.00099 -0.00274 -1.46703 D51 2.96431 -0.00009 -0.00242 0.00003 -0.00239 2.96192 D52 -1.07302 0.00006 0.00067 0.00043 0.00110 -1.07192 D53 3.08426 -0.00002 0.00014 0.00058 0.00072 3.08498 D54 0.86536 0.00001 0.00052 0.00017 0.00069 0.86605 D55 1.27100 0.00002 -0.00090 -0.00026 -0.00115 1.26984 D56 -1.77210 0.00005 -0.00077 0.00162 0.00085 -1.77125 D57 -2.68636 -0.00005 -0.00139 -0.00037 -0.00176 -2.68812 D58 0.55373 -0.00002 -0.00127 0.00151 0.00025 0.55397 D59 -0.55082 -0.00009 -0.00184 0.00044 -0.00140 -0.55222 D60 2.68927 -0.00006 -0.00171 0.00231 0.00060 2.68987 D61 1.06879 -0.00000 0.00112 -0.00095 0.00017 1.06896 D62 -3.08699 0.00003 0.00078 -0.00075 0.00003 -3.08696 D63 -0.86771 0.00006 0.00045 0.00002 0.00046 -0.86725 D64 1.77650 -0.00011 0.00063 -0.00190 -0.00127 1.77522 D65 -1.26520 -0.00015 -0.00139 -0.00010 -0.00148 -1.26668 D66 -2.68358 0.00005 0.00110 -0.00266 -0.00156 -2.68514 D67 0.55791 0.00001 -0.00092 -0.00085 -0.00177 0.55614 D68 -0.54778 0.00000 0.00059 -0.00163 -0.00104 -0.54882 D69 2.69371 -0.00004 -0.00143 0.00018 -0.00125 2.69246 D70 -0.00405 0.00004 0.00160 0.00025 0.00185 -0.00220 D71 3.03441 0.00002 0.00151 -0.00180 -0.00029 3.03412 D72 -3.04109 -0.00001 -0.00056 0.00222 0.00166 -3.03943 D73 -0.00264 -0.00003 -0.00065 0.00017 -0.00048 -0.00312 D74 -3.13663 0.00003 0.00047 -0.00012 0.00035 -3.13629 D75 -0.00906 0.00002 0.00027 -0.00001 0.00026 -0.00880 D76 0.00536 -0.00001 0.00014 -0.00055 -0.00041 0.00495 D77 3.13293 -0.00003 -0.00006 -0.00043 -0.00049 3.13244 D78 -3.13670 -0.00004 -0.00015 -0.00069 -0.00084 -3.13754 D79 -0.00844 -0.00004 -0.00019 -0.00052 -0.00072 -0.00915 D80 0.00449 -0.00000 0.00017 -0.00026 -0.00009 0.00440 D81 3.13276 0.00000 0.00013 -0.00010 0.00003 3.13279 D82 -0.00999 0.00001 -0.00035 0.00085 0.00050 -0.00949 D83 3.13493 0.00000 0.00005 -0.00002 0.00003 3.13496 D84 -3.13746 0.00002 -0.00015 0.00073 0.00059 -3.13688 D85 0.00745 0.00001 0.00025 -0.00013 0.00011 0.00756 D86 0.00474 0.00000 0.00024 -0.00036 -0.00011 0.00463 D87 -3.13718 -0.00000 0.00026 -0.00052 -0.00027 -3.13745 D88 -3.14020 0.00001 -0.00015 0.00052 0.00037 -3.13983 D89 0.00106 0.00001 -0.00014 0.00035 0.00021 0.00127 D90 0.00525 -0.00002 0.00007 -0.00045 -0.00038 0.00486 D91 -3.14035 -0.00001 -0.00025 0.00029 0.00004 -3.14031 D92 -3.13602 -0.00001 0.00006 -0.00029 -0.00023 -3.13625 D93 0.00157 -0.00000 -0.00027 0.00046 0.00019 0.00177 D94 -0.00981 0.00002 -0.00028 0.00076 0.00048 -0.00933 D95 -3.13799 0.00001 -0.00023 0.00059 0.00036 -3.13763 D96 3.13575 0.00001 0.00004 0.00002 0.00006 3.13581 D97 0.00758 0.00000 0.00009 -0.00015 -0.00006 0.00751 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.066061 0.001800 NO RMS Displacement 0.016461 0.001200 NO Predicted change in Energy=-6.661954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023714 0.011971 -0.001918 2 6 0 0.019549 0.021025 1.517250 3 8 0 0.987143 0.055204 2.247437 4 7 0 -1.323989 -0.006587 1.949495 5 6 0 -2.245775 -0.013319 0.880009 6 8 0 -3.452363 -0.016673 0.999626 7 6 0 -1.457495 -0.002474 -0.418459 8 1 0 -1.740779 -0.860316 -1.033757 9 6 0 -1.541945 1.321109 -1.281393 10 1 0 -2.341964 1.342245 -2.020023 11 8 0 -0.252911 1.274871 -1.914285 12 6 0 0.523227 1.338438 -0.707321 13 1 0 1.589420 1.373245 -0.926641 14 6 0 -0.105873 2.522427 0.015766 15 1 0 0.394184 3.154794 0.739939 16 6 0 -1.395143 2.510494 -0.340881 17 1 0 -2.207849 3.128708 0.021942 18 6 0 -1.714771 0.020505 3.327020 19 6 0 -1.087374 0.901813 4.213892 20 6 0 -1.470561 0.916187 5.554717 21 6 0 -2.480579 0.066642 6.010077 22 6 0 -3.106094 -0.806014 5.117576 23 6 0 -2.723870 -0.837580 3.776861 24 1 0 -3.210106 -1.511241 3.081164 25 1 0 -3.893924 -1.469634 5.463679 26 1 0 -2.778376 0.084230 7.055134 27 1 0 -0.977626 1.597184 6.243339 28 1 0 -0.300940 1.556839 3.858655 29 1 0 0.600572 -0.840650 -0.369134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519200 0.000000 3 O 2.447378 1.212674 0.000000 4 N 2.371636 1.411628 2.331077 0.000000 5 C 2.434957 2.353497 3.510885 1.411925 0.000000 6 O 3.617599 3.510488 4.612094 2.330735 1.212508 7 C 1.538731 2.434990 3.617538 2.371717 1.519053 8 H 2.222389 3.222290 4.364168 3.130872 2.152888 9 C 2.408773 3.458451 4.522327 3.499845 2.635855 10 H 3.382131 4.453612 5.563330 4.314243 3.202654 11 O 2.308373 3.663577 4.510571 4.209292 3.665927 12 C 1.583232 2.634006 3.254613 3.504279 3.466156 13 H 2.271479 3.203997 3.489232 4.320190 4.460410 14 C 2.513861 2.920136 3.501746 3.408669 3.428717 15 H 3.250375 3.250395 3.497372 3.795981 4.126250 16 C 2.893211 3.413423 4.289887 3.403907 2.929808 17 H 3.833339 4.105477 4.960568 3.785068 3.257307 18 C 3.755560 2.506618 2.909819 1.432139 2.504191 19 C 4.449651 3.045151 2.981161 2.451260 3.646112 20 C 5.824659 4.395780 4.209478 3.724329 4.828854 21 C 6.512953 5.141811 5.116903 4.222723 5.136061 22 C 6.055907 4.839007 5.072868 3.721790 4.396076 23 C 4.748697 3.656418 4.111912 2.447342 3.049547 24 H 4.720504 3.901838 4.556945 2.664976 2.831747 25 H 6.885913 5.754272 6.041040 4.592882 5.084022 26 H 7.593347 6.204881 6.106876 5.309524 6.198819 27 H 6.520646 5.080803 4.712246 4.596646 5.741710 28 H 4.170857 2.818443 2.551489 2.671297 3.888459 29 H 1.092966 2.153721 2.792567 3.126601 3.216601 6 7 8 9 10 6 O 0.000000 7 C 2.447583 0.000000 8 H 2.788530 1.093039 0.000000 9 C 3.262269 1.582295 2.204421 0.000000 10 H 3.492552 2.270586 2.487050 1.089059 0.000000 11 O 4.516133 2.306540 2.747381 1.436767 2.092812 12 C 4.533797 2.409304 3.172822 2.143548 3.151590 13 H 5.573325 3.381500 4.011296 3.151827 4.080714 14 C 4.314395 2.896646 3.900944 2.277739 3.246132 15 H 4.992150 3.839133 4.881103 3.346159 4.288267 16 C 3.523590 2.514938 3.458598 1.523401 2.254061 17 H 3.521094 3.249813 4.152705 2.325838 2.716442 18 C 2.904716 3.754375 4.448921 4.791546 5.543576 19 C 4.094911 4.734279 5.574034 5.529973 6.374141 20 C 5.054367 6.043421 6.829127 6.848464 7.636593 21 C 5.104501 6.509804 7.142979 7.457899 8.131967 22 C 4.207193 5.831915 6.301264 6.922284 7.492945 23 C 2.986240 4.461145 4.910095 5.625195 6.204946 24 H 2.573951 4.194686 4.417602 5.462314 5.909159 25 H 4.715278 6.533628 6.871971 7.669162 8.143773 26 H 6.093737 7.589917 8.209686 8.518000 9.172324 27 H 6.018753 6.867950 7.718668 7.550912 8.379115 28 H 4.536679 4.697104 5.643711 5.292992 6.226611 29 H 4.356457 2.222748 2.433934 3.177388 4.018580 11 12 13 14 15 11 O 0.000000 12 C 1.436382 0.000000 13 H 2.092678 1.089073 0.000000 14 C 2.302849 1.523303 2.254499 0.000000 15 H 3.316285 2.326019 2.716614 1.083684 0.000000 16 C 2.303706 2.277749 3.247163 1.337744 2.187461 17 H 3.317750 3.345993 4.289605 2.187674 2.699403 18 C 5.584062 4.798072 5.553487 4.451131 4.578695 19 C 6.195971 5.196443 5.814856 4.605865 4.397646 20 C 7.576102 6.585333 7.181949 5.926412 5.627674 21 C 8.319726 7.467514 8.148016 6.899411 6.750948 22 C 7.868787 7.190277 7.957988 6.790310 6.863210 23 C 6.554177 5.948663 6.753899 5.682375 5.906285 24 H 6.439094 6.034159 6.886088 5.941667 6.343826 25 H 8.673156 8.091832 8.887363 7.743748 7.879526 26 H 9.393939 8.528150 9.189556 7.914529 7.705530 27 H 8.196093 7.115560 7.618956 6.355997 5.881787 28 H 5.780022 4.644900 5.148420 3.967141 3.572541 29 H 2.755241 2.206531 2.487964 3.457962 4.151651 16 17 18 19 20 16 C 0.000000 17 H 1.083660 0.000000 18 C 4.444739 4.563726 0.000000 19 C 4.840303 4.877189 1.398882 0.000000 20 C 6.107829 6.004202 2.413404 1.394579 0.000000 21 C 6.890954 6.731151 2.790588 2.421737 1.396143 22 C 6.612211 6.500336 2.413504 2.794378 2.414961 23 C 5.470915 5.486086 1.398910 2.427880 2.794146 24 H 5.583801 5.647343 2.154697 3.407623 3.877742 25 H 7.468484 7.321209 3.396253 3.881038 3.401929 26 H 7.905766 7.685060 3.877390 3.405963 2.157263 27 H 6.660361 6.524171 3.396206 2.148078 1.086712 28 H 4.443292 4.563710 2.154501 1.083389 2.157562 29 H 3.900493 4.878111 4.445667 5.185505 6.516754 21 22 23 24 25 21 C 0.000000 22 C 1.396194 0.000000 23 C 2.421582 1.394492 0.000000 24 H 3.405944 2.157576 1.083623 0.000000 25 H 2.157833 1.086672 2.147993 2.479055 0.000000 26 H 1.086801 2.157329 3.405845 4.303993 2.488307 27 H 2.157739 3.401923 3.880845 4.964436 4.303259 28 H 3.405896 3.877737 3.407422 4.298937 4.964391 29 H 7.142199 6.621522 5.314245 5.184160 7.390387 26 27 28 29 26 H 0.000000 27 H 2.488120 0.000000 28 H 4.303922 2.479163 0.000000 29 H 8.209290 7.222087 4.943165 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829554 -0.429834 -1.103914 2 6 0 0.403740 -0.928421 -0.941322 3 8 0 -0.009830 -2.042256 -1.184034 4 7 0 -0.375851 0.136544 -0.440541 5 6 0 0.374584 1.312566 -0.222937 6 8 0 -0.068889 2.350632 0.219696 7 6 0 1.812036 1.032936 -0.626745 8 1 0 2.133935 1.753900 -1.382607 9 6 0 2.874346 0.981664 0.544804 10 1 0 3.353237 1.931638 0.777747 11 8 0 3.812076 0.054187 -0.025064 12 6 0 2.904468 -1.054730 -0.123768 13 1 0 3.409653 -1.944524 -0.496776 14 6 0 2.299264 -1.098340 1.273472 15 1 0 1.887630 -1.978575 1.753175 16 6 0 2.278593 0.172737 1.689997 17 1 0 1.843809 0.586770 2.592138 18 6 0 -1.770792 0.023824 -0.136477 19 6 0 -2.248588 -1.100678 0.544756 20 6 0 -3.609630 -1.204163 0.830602 21 6 0 -4.490426 -0.189505 0.451286 22 6 0 -4.005031 0.932487 -0.223164 23 6 0 -2.647930 1.042125 -0.524602 24 1 0 -2.267834 1.913469 -1.044722 25 1 0 -4.683735 1.727221 -0.520842 26 1 0 -5.549677 -0.272914 0.679690 27 1 0 -3.979723 -2.081432 1.354408 28 1 0 -1.563476 -1.888500 0.834045 29 1 0 2.155149 -0.559360 -2.139185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0506141 0.2996183 0.2716299 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1300.8899854644 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.62D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 0.000678 0.000249 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.508266089 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018329 -0.000134241 0.000234310 2 6 0.000399845 -0.000279151 0.000262575 3 8 -0.000739391 0.000069448 -0.000921704 4 7 0.000018217 -0.000075557 0.000226254 5 6 -0.000453333 0.000659871 -0.000022758 6 8 0.001058442 -0.000262053 -0.000411808 7 6 -0.000103483 -0.000499634 0.000366959 8 1 0.000066453 0.000250293 0.000121797 9 6 0.000014047 0.000264102 -0.000106963 10 1 0.000242325 -0.000012151 0.000247781 11 8 0.000001538 -0.000154943 -0.000098956 12 6 -0.000014267 0.000214212 -0.000120305 13 1 -0.000339840 -0.000012225 0.000075814 14 6 -0.000684134 -0.000003178 -0.000089100 15 1 -0.000152990 -0.000101728 -0.000156419 16 6 0.000621865 -0.000022925 0.000234201 17 1 0.000215097 -0.000104869 -0.000059989 18 6 -0.000074592 -0.000011588 0.000177346 19 6 -0.000045264 -0.000104383 0.000063909 20 6 -0.000143479 -0.000185004 -0.000189268 21 6 0.000012250 -0.000003994 -0.000046705 22 6 0.000217275 0.000182027 -0.000092825 23 6 -0.000004338 0.000098244 0.000100757 24 1 0.000059707 0.000168245 0.000268127 25 1 0.000163921 0.000107630 -0.000096277 26 1 0.000062372 -0.000003358 -0.000227019 27 1 -0.000092023 -0.000113594 -0.000166827 28 1 -0.000181643 -0.000166775 0.000212880 29 1 -0.000106249 0.000237279 0.000214213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058442 RMS 0.000273367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143360 RMS 0.000195617 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.98D-05 DEPred=-6.66D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 2.7854D-01 2.1317D-01 Trust test= 1.05D+00 RLast= 7.11D-02 DXMaxT set to 2.13D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00500 0.00539 0.01072 0.01145 0.01184 Eigenvalues --- 0.01513 0.01647 0.01913 0.02044 0.02195 Eigenvalues --- 0.02209 0.02209 0.02211 0.02216 0.02218 Eigenvalues --- 0.02221 0.02222 0.02888 0.02987 0.03439 Eigenvalues --- 0.04162 0.04414 0.04751 0.05115 0.05477 Eigenvalues --- 0.05868 0.07085 0.07169 0.07529 0.07930 Eigenvalues --- 0.11680 0.13190 0.13286 0.15724 0.15886 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16045 Eigenvalues --- 0.16511 0.20581 0.21859 0.21970 0.22005 Eigenvalues --- 0.23411 0.24775 0.24994 0.25002 0.25037 Eigenvalues --- 0.25113 0.25506 0.27051 0.29639 0.29720 Eigenvalues --- 0.30939 0.33357 0.33968 0.34910 0.35010 Eigenvalues --- 0.35417 0.35554 0.35606 0.35613 0.35680 Eigenvalues --- 0.35867 0.35905 0.35982 0.36572 0.40137 Eigenvalues --- 0.40787 0.42481 0.42822 0.43269 0.47015 Eigenvalues --- 0.47201 0.47230 0.49163 0.54350 1.01973 Eigenvalues --- 1.04698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.97925181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47004 -0.22695 -0.24310 Iteration 1 RMS(Cart)= 0.01521968 RMS(Int)= 0.00007715 Iteration 2 RMS(Cart)= 0.00012427 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87087 -0.00050 -0.00017 -0.00144 -0.00161 2.86926 R2 2.90778 -0.00041 -0.00026 -0.00128 -0.00155 2.90623 R3 2.99187 0.00005 0.00050 0.00022 0.00072 2.99259 R4 2.06541 -0.00031 0.00008 -0.00076 -0.00068 2.06473 R5 2.29162 -0.00114 0.00063 -0.00098 -0.00036 2.29127 R6 2.66759 -0.00012 0.00019 -0.00002 0.00017 2.66776 R7 2.66815 -0.00007 0.00028 0.00008 0.00036 2.66852 R8 2.70635 0.00001 0.00019 0.00002 0.00021 2.70656 R9 2.29131 -0.00109 0.00059 -0.00092 -0.00034 2.29097 R10 2.87059 -0.00053 -0.00011 -0.00160 -0.00171 2.86888 R11 2.06554 -0.00028 0.00007 -0.00066 -0.00060 2.06495 R12 2.99011 0.00001 0.00048 0.00035 0.00083 2.99093 R13 2.05802 -0.00035 0.00025 -0.00088 -0.00062 2.05740 R14 2.71510 -0.00017 -0.00087 -0.00011 -0.00098 2.71412 R15 2.87881 -0.00014 -0.00008 -0.00043 -0.00052 2.87830 R16 2.71437 -0.00015 -0.00091 -0.00001 -0.00092 2.71345 R17 2.05805 -0.00035 0.00025 -0.00088 -0.00064 2.05741 R18 2.87863 -0.00008 -0.00001 -0.00007 -0.00008 2.87855 R19 2.04787 -0.00023 -0.00003 -0.00048 -0.00051 2.04736 R20 2.52797 -0.00086 0.00034 -0.00150 -0.00116 2.52681 R21 2.04782 -0.00024 -0.00001 -0.00051 -0.00051 2.04731 R22 2.64350 -0.00031 0.00049 -0.00042 0.00007 2.64358 R23 2.64356 -0.00029 0.00043 -0.00037 0.00006 2.64362 R24 2.63537 -0.00042 -0.00025 -0.00058 -0.00083 2.63455 R25 2.04731 -0.00030 -0.00038 -0.00065 -0.00103 2.04627 R26 2.63833 -0.00045 -0.00030 -0.00062 -0.00092 2.63741 R27 2.05359 -0.00022 0.00004 -0.00046 -0.00042 2.05317 R28 2.63842 -0.00045 -0.00032 -0.00064 -0.00096 2.63747 R29 2.05376 -0.00024 0.00003 -0.00051 -0.00048 2.05327 R30 2.63521 -0.00043 -0.00021 -0.00060 -0.00081 2.63440 R31 2.05351 -0.00022 0.00004 -0.00045 -0.00041 2.05310 R32 2.04775 -0.00030 -0.00039 -0.00066 -0.00105 2.04670 A1 1.84223 -0.00000 -0.00016 0.00009 -0.00007 1.84216 A2 2.02796 0.00008 -0.00112 0.00165 0.00053 2.02849 A3 1.91992 -0.00011 0.00070 -0.00158 -0.00087 1.91904 A4 1.76294 -0.00007 0.00014 -0.00052 -0.00038 1.76256 A5 1.99302 0.00008 0.00001 0.00060 0.00061 1.99363 A6 1.91492 0.00004 0.00032 -0.00004 0.00028 1.91520 A7 2.21442 -0.00043 -0.00056 -0.00167 -0.00228 2.21214 A8 1.88461 0.00019 0.00085 0.00046 0.00127 1.88588 A9 2.18412 0.00024 -0.00017 0.00118 0.00096 2.18508 A10 1.97091 -0.00038 -0.00122 -0.00116 -0.00236 1.96855 A11 2.15779 0.00022 0.00061 0.00071 0.00131 2.15910 A12 2.15379 0.00016 0.00063 0.00045 0.00107 2.15487 A13 2.18335 0.00025 -0.00029 0.00133 0.00100 2.18435 A14 1.88457 0.00020 0.00083 0.00049 0.00129 1.88586 A15 2.21522 -0.00045 -0.00056 -0.00165 -0.00226 2.21297 A16 1.84232 -0.00001 -0.00022 0.00010 -0.00013 1.84220 A17 1.99241 0.00004 0.00026 0.00023 0.00049 1.99291 A18 1.76314 0.00001 0.00001 0.00002 0.00004 1.76317 A19 1.91887 0.00002 0.00029 0.00081 0.00110 1.91997 A20 2.03136 -0.00004 -0.00018 -0.00114 -0.00132 2.03004 A21 1.91311 -0.00002 -0.00018 -0.00010 -0.00027 1.91284 A22 2.01012 -0.00002 -0.00015 -0.00022 -0.00038 2.00974 A23 1.73699 0.00004 -0.00018 0.00053 0.00036 1.73734 A24 1.88730 -0.00004 0.00003 -0.00063 -0.00059 1.88671 A25 1.94006 -0.00006 0.00046 -0.00018 0.00028 1.94034 A26 2.06503 0.00003 0.00016 -0.00025 -0.00009 2.06494 A27 1.78301 0.00006 -0.00039 0.00104 0.00065 1.78366 A28 1.68426 -0.00019 0.00095 -0.00143 -0.00048 1.68378 A29 1.73841 0.00007 -0.00010 -0.00051 -0.00061 1.73780 A30 2.01017 -0.00003 -0.00005 -0.00048 -0.00053 2.00965 A31 1.88537 -0.00003 -0.00031 0.00073 0.00042 1.88579 A32 1.94034 -0.00006 0.00049 -0.00054 -0.00005 1.94029 A33 1.78249 0.00003 -0.00039 0.00123 0.00084 1.78333 A34 2.06583 0.00004 0.00028 -0.00031 -0.00003 2.06580 A35 2.18976 0.00003 -0.00030 0.00050 0.00019 2.18995 A36 1.83852 0.00006 0.00002 -0.00006 -0.00004 1.83848 A37 2.24989 -0.00008 0.00019 -0.00030 -0.00010 2.24978 A38 1.83841 0.00006 0.00000 -0.00030 -0.00030 1.83811 A39 2.18933 0.00002 -0.00031 0.00049 0.00019 2.18951 A40 2.25034 -0.00008 0.00021 -0.00026 -0.00005 2.25029 A41 2.09364 0.00008 0.00023 0.00026 0.00050 2.09414 A42 2.08809 0.00007 0.00024 0.00025 0.00049 2.08858 A43 2.10145 -0.00015 -0.00047 -0.00051 -0.00099 2.10046 A44 2.08611 0.00003 0.00004 0.00015 0.00019 2.08630 A45 2.09277 0.00010 0.00007 0.00065 0.00072 2.09349 A46 2.10421 -0.00013 -0.00011 -0.00080 -0.00092 2.10330 A47 2.10144 0.00009 0.00035 0.00037 0.00072 2.10216 A48 2.08412 -0.00008 -0.00029 -0.00042 -0.00070 2.08341 A49 2.09762 -0.00001 -0.00006 0.00004 -0.00002 2.09761 A50 2.08972 -0.00010 -0.00031 -0.00052 -0.00083 2.08888 A51 2.09672 0.00005 0.00015 0.00027 0.00042 2.09714 A52 2.09675 0.00005 0.00016 0.00025 0.00042 2.09717 A53 2.10126 0.00008 0.00039 0.00031 0.00070 2.10197 A54 2.09776 -0.00001 -0.00007 0.00007 -0.00000 2.09775 A55 2.08416 -0.00008 -0.00032 -0.00038 -0.00070 2.08346 A56 2.08633 0.00005 0.00001 0.00021 0.00021 2.08654 A57 2.09274 0.00009 0.00011 0.00057 0.00067 2.09341 A58 2.10404 -0.00013 -0.00011 -0.00078 -0.00089 2.10315 D1 -3.11891 0.00003 0.00165 0.00042 0.00206 -3.11685 D2 0.01442 -0.00004 -0.00073 -0.00216 -0.00289 0.01152 D3 -1.18219 -0.00003 0.00117 0.00065 0.00182 -1.18038 D4 1.95113 -0.00009 -0.00121 -0.00193 -0.00314 1.94799 D5 1.00634 -0.00000 0.00133 0.00055 0.00187 1.00822 D6 -2.14352 -0.00007 -0.00106 -0.00203 -0.00308 -2.14660 D7 -0.00837 0.00009 -0.00133 0.00617 0.00484 -0.00353 D8 -2.11773 0.00005 -0.00169 0.00496 0.00327 -2.11447 D9 2.11425 0.00005 -0.00161 0.00495 0.00334 2.11759 D10 -2.12709 0.00004 -0.00008 0.00453 0.00445 -2.12264 D11 2.04673 -0.00001 -0.00044 0.00331 0.00288 2.04961 D12 -0.00447 -0.00000 -0.00036 0.00331 0.00295 -0.00152 D13 2.10259 0.00000 -0.00055 0.00462 0.00407 2.10666 D14 -0.00677 -0.00004 -0.00091 0.00341 0.00249 -0.00428 D15 -2.05798 -0.00003 -0.00083 0.00340 0.00257 -2.05541 D16 -2.61620 -0.00008 0.00140 -0.00429 -0.00288 -2.61908 D17 1.59063 -0.00003 0.00091 -0.00311 -0.00220 1.58843 D18 -0.76250 -0.00003 0.00086 -0.00294 -0.00209 -0.76459 D19 -0.63378 -0.00009 0.00082 -0.00380 -0.00298 -0.63675 D20 -2.71013 -0.00005 0.00032 -0.00262 -0.00229 -2.71242 D21 1.21993 -0.00004 0.00027 -0.00245 -0.00218 1.21774 D22 1.47591 -0.00003 0.00105 -0.00341 -0.00235 1.47356 D23 -0.60044 0.00002 0.00056 -0.00223 -0.00167 -0.60211 D24 -2.95357 0.00002 0.00051 -0.00206 -0.00156 -2.95513 D25 -0.01571 -0.00003 0.00279 -0.00317 -0.00038 -0.01609 D26 -3.11846 -0.00002 0.00227 -0.00339 -0.00112 -3.11959 D27 3.11779 -0.00010 0.00046 -0.00571 -0.00526 3.11254 D28 0.01504 -0.00009 -0.00006 -0.00593 -0.00600 0.00904 D29 -3.12240 -0.00009 0.00115 -0.01184 -0.01070 -3.13310 D30 0.01017 0.00009 -0.00367 0.00726 0.00359 0.01376 D31 -0.01955 -0.00010 0.00167 -0.01161 -0.00996 -0.02950 D32 3.11302 0.00008 -0.00316 0.00749 0.00433 3.11736 D33 0.76251 -0.00009 -0.01663 -0.00533 -0.02196 0.74055 D34 -2.37873 -0.00009 -0.01643 -0.00520 -0.02163 -2.40036 D35 -2.33623 -0.00008 -0.01716 -0.00555 -0.02270 -2.35893 D36 0.80572 -0.00007 -0.01696 -0.00541 -0.02237 0.78334 D37 -0.00043 -0.00011 0.00295 -0.00815 -0.00520 -0.00562 D38 2.15623 -0.00006 0.00330 -0.00735 -0.00404 2.15218 D39 -1.93910 -0.00010 0.00317 -0.00768 -0.00452 -1.94362 D40 3.13193 0.00008 -0.00198 0.01141 0.00942 3.14135 D41 -0.99460 0.00013 -0.00164 0.01221 0.01057 -0.98403 D42 1.19326 0.00009 -0.00177 0.01188 0.01010 1.20335 D43 2.71639 0.00004 0.00016 -0.00186 -0.00170 2.71469 D44 0.64128 0.00010 -0.00021 -0.00188 -0.00209 0.63920 D45 -1.21296 0.00004 0.00027 -0.00304 -0.00277 -1.21573 D46 -1.58269 0.00002 -0.00018 -0.00222 -0.00239 -1.58508 D47 2.62539 0.00008 -0.00055 -0.00223 -0.00278 2.62261 D48 0.77115 0.00002 -0.00006 -0.00340 -0.00346 0.76769 D49 0.60808 0.00000 -0.00008 -0.00209 -0.00217 0.60591 D50 -1.46703 0.00006 -0.00044 -0.00211 -0.00256 -1.46958 D51 2.96192 -0.00000 0.00004 -0.00328 -0.00324 2.95868 D52 -1.07192 -0.00004 0.00019 0.00009 0.00028 -1.07164 D53 3.08498 -0.00002 0.00027 0.00013 0.00040 3.08538 D54 0.86605 -0.00006 0.00007 -0.00014 -0.00007 0.86598 D55 1.26984 0.00001 -0.00011 -0.00067 -0.00079 1.26906 D56 -1.77125 0.00002 0.00077 0.00009 0.00085 -1.77040 D57 -2.68812 -0.00002 -0.00016 -0.00190 -0.00205 -2.69017 D58 0.55397 -0.00002 0.00072 -0.00114 -0.00041 0.55356 D59 -0.55222 -0.00004 0.00023 -0.00147 -0.00125 -0.55347 D60 2.68987 -0.00004 0.00110 -0.00071 0.00039 2.69026 D61 1.06896 0.00007 -0.00046 0.00208 0.00162 1.07058 D62 -3.08696 0.00004 -0.00036 0.00101 0.00065 -3.08632 D63 -0.86725 0.00007 0.00000 0.00113 0.00113 -0.86612 D64 1.77522 -0.00004 -0.00090 -0.00005 -0.00095 1.77428 D65 -1.26668 -0.00003 -0.00003 -0.00137 -0.00140 -1.26808 D66 -2.68514 0.00004 -0.00126 0.00011 -0.00116 -2.68629 D67 0.55614 0.00005 -0.00039 -0.00122 -0.00161 0.55453 D68 -0.54882 0.00000 -0.00077 0.00019 -0.00058 -0.54940 D69 2.69246 0.00001 0.00010 -0.00113 -0.00103 2.69142 D70 -0.00220 -0.00001 0.00010 0.00155 0.00165 -0.00055 D71 3.03412 -0.00000 -0.00086 0.00081 -0.00005 3.03407 D72 -3.03943 -0.00001 0.00105 0.00010 0.00115 -3.03828 D73 -0.00312 -0.00001 0.00009 -0.00063 -0.00055 -0.00367 D74 -3.13629 -0.00001 -0.00006 -0.00025 -0.00031 -3.13660 D75 -0.00880 -0.00002 -0.00001 -0.00061 -0.00062 -0.00942 D76 0.00495 -0.00001 -0.00026 -0.00039 -0.00064 0.00431 D77 3.13244 -0.00002 -0.00020 -0.00075 -0.00095 3.13148 D78 -3.13754 -0.00000 -0.00032 -0.00008 -0.00040 -3.13794 D79 -0.00915 -0.00001 -0.00024 -0.00035 -0.00060 -0.00975 D80 0.00440 -0.00000 -0.00013 0.00005 -0.00007 0.00433 D81 3.13279 -0.00001 -0.00005 -0.00022 -0.00027 3.13253 D82 -0.00949 0.00001 0.00040 0.00042 0.00082 -0.00866 D83 3.13496 0.00001 -0.00001 0.00043 0.00042 3.13537 D84 -3.13688 0.00002 0.00035 0.00077 0.00112 -3.13576 D85 0.00756 0.00002 -0.00007 0.00078 0.00071 0.00828 D86 0.00463 -0.00000 -0.00017 -0.00012 -0.00029 0.00434 D87 -3.13745 -0.00001 -0.00025 -0.00016 -0.00041 -3.13785 D88 -3.13983 -0.00000 0.00025 -0.00013 0.00012 -3.13972 D89 0.00127 -0.00000 0.00017 -0.00016 0.00000 0.00128 D90 0.00486 -0.00001 -0.00021 -0.00021 -0.00043 0.00443 D91 -3.14031 -0.00001 0.00014 -0.00030 -0.00016 -3.14047 D92 -3.13625 -0.00001 -0.00013 -0.00018 -0.00032 -3.13656 D93 0.00177 -0.00000 0.00022 -0.00026 -0.00004 0.00172 D94 -0.00933 0.00001 0.00036 0.00025 0.00061 -0.00872 D95 -3.13763 0.00001 0.00028 0.00051 0.00079 -3.13684 D96 3.13581 0.00001 0.00001 0.00033 0.00033 3.13615 D97 0.00751 0.00001 -0.00007 0.00059 0.00052 0.00803 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.056285 0.001800 NO RMS Displacement 0.015216 0.001200 NO Predicted change in Energy=-1.491183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028684 0.017180 0.000467 2 6 0 0.023198 0.027814 1.518768 3 8 0 0.991382 0.071024 2.247379 4 7 0 -1.320141 -0.004065 1.951643 5 6 0 -2.239960 -0.014642 0.880243 6 8 0 -3.446585 -0.032617 0.996325 7 6 0 -1.451295 -0.007208 -0.416956 8 1 0 -1.729754 -0.868757 -1.028706 9 6 0 -1.542420 1.312537 -1.285872 10 1 0 -2.340793 1.325012 -2.025992 11 8 0 -0.252074 1.272738 -1.915343 12 6 0 0.519918 1.346167 -0.706860 13 1 0 1.586094 1.388106 -0.923317 14 6 0 -0.119581 2.527303 0.011668 15 1 0 0.373524 3.164602 0.735880 16 6 0 -1.406883 2.506028 -0.349320 17 1 0 -2.224759 3.119327 0.009392 18 6 0 -1.712229 0.021737 3.328938 19 6 0 -1.070722 0.886113 4.222415 20 6 0 -1.455793 0.899248 5.562258 21 6 0 -2.480619 0.065256 6.011754 22 6 0 -3.119459 -0.790633 5.113267 23 6 0 -2.736800 -0.820889 3.773092 24 1 0 -3.234743 -1.481457 3.073994 25 1 0 -3.918960 -1.442595 5.454039 26 1 0 -2.779313 0.081820 7.056307 27 1 0 -0.951783 1.567448 6.255036 28 1 0 -0.272097 1.528827 3.873612 29 1 0 0.611462 -0.831980 -0.364343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518348 0.000000 3 O 2.445057 1.212486 0.000000 4 N 2.372102 1.411720 2.331573 0.000000 5 C 2.433467 2.351892 3.509696 1.412118 0.000000 6 O 3.615482 3.509415 4.612096 2.331355 1.212330 7 C 1.537912 2.433594 3.615448 2.372229 1.518147 8 H 2.221753 3.219675 4.361251 3.130169 2.152652 9 C 2.408524 3.459433 4.521656 3.502050 2.634392 10 H 3.381032 4.453818 5.562155 4.316220 3.201725 11 O 2.307722 3.663159 4.507611 4.210056 3.663924 12 C 1.583612 2.634047 3.252045 3.503795 3.462315 13 H 2.271198 3.202627 3.484494 4.318534 4.456369 14 C 2.514523 2.922187 3.502277 3.407736 3.422267 15 H 3.250540 3.251935 3.498085 3.793023 4.118098 16 C 2.894403 3.417079 4.292291 3.406247 2.925683 17 H 3.834241 4.109621 4.964303 3.787645 3.252749 18 C 3.756264 2.507679 2.912337 1.432250 2.505181 19 C 4.448436 3.040237 2.969412 2.451741 3.653572 20 C 5.823679 4.392792 4.202742 3.724368 4.834395 21 C 6.514176 5.143678 5.121069 4.223272 5.137773 22 C 6.058390 4.844231 5.084759 3.721842 4.392513 23 C 4.752153 3.663313 4.125851 2.447816 3.043922 24 H 4.726778 3.912902 4.577512 2.666095 2.820227 25 H 6.888852 5.760995 6.056828 4.592386 5.077174 26 H 7.594334 6.206555 6.110977 5.309817 6.200321 27 H 6.517997 5.074771 4.698562 4.596144 5.748984 28 H 4.168549 2.808119 2.523133 2.672474 3.900646 29 H 1.092606 2.152070 2.789417 3.127350 3.216775 6 7 8 9 10 6 O 0.000000 7 C 2.445239 0.000000 8 H 2.783414 1.092724 0.000000 9 C 3.262470 1.582734 2.204376 0.000000 10 H 3.492898 2.270466 2.486075 1.088729 0.000000 11 O 4.515160 2.306850 2.748757 1.436249 2.092300 12 C 4.531560 2.408599 3.173405 2.142341 3.150274 13 H 5.570579 3.380686 4.012405 3.150359 4.079254 14 C 4.311809 2.894983 3.899777 2.276783 3.245204 15 H 4.988314 3.836583 4.879091 3.344917 4.287137 16 C 3.523615 2.514538 3.457599 1.523128 2.253490 17 H 3.521598 3.248883 4.150602 2.325464 2.715846 18 C 2.907237 3.755082 4.447735 4.794942 5.546971 19 C 4.110529 4.739896 5.575676 5.544868 6.391267 20 C 5.067481 6.047535 6.829473 6.861137 7.651538 21 C 5.108542 6.510996 7.141727 7.462659 8.137070 22 C 4.198906 5.829227 6.297715 6.918046 7.486741 23 C 2.972475 4.457701 4.906496 5.618823 6.196054 24 H 2.541795 4.188177 4.412770 5.447825 5.889420 25 H 4.699190 6.528268 6.866433 7.659314 8.130260 26 H 6.097682 7.590864 8.208082 8.522706 9.177472 27 H 6.036414 6.873465 7.719666 7.568298 8.400211 28 H 4.560073 4.707322 5.648531 5.317968 6.255108 29 H 4.354095 2.222157 2.433932 3.176063 4.016154 11 12 13 14 15 11 O 0.000000 12 C 1.435895 0.000000 13 H 2.091958 1.088735 0.000000 14 C 2.303228 1.523261 2.254173 0.000000 15 H 3.316551 2.325863 2.716468 1.083414 0.000000 16 C 2.303696 2.277208 3.246096 1.337129 2.186602 17 H 3.317526 3.345201 4.288319 2.186841 2.698316 18 C 5.585655 4.798360 5.552258 4.451816 4.577326 19 C 6.204171 5.199955 5.812850 4.618285 4.408319 20 C 7.583070 6.588248 7.180163 5.936756 5.636679 21 C 8.322458 7.468851 8.147595 6.901971 6.751809 22 C 7.866432 7.189218 7.957982 6.784856 6.856116 23 C 6.550987 5.947463 6.754504 5.675256 5.897703 24 H 6.432370 6.032229 6.888640 5.928931 6.330263 25 H 8.667576 8.089345 8.887585 7.734001 7.868463 26 H 9.396581 8.529377 9.188991 7.917165 7.706602 27 H 8.205580 7.119190 7.615887 6.371304 5.896475 28 H 5.794652 4.652030 5.146184 3.991845 3.596936 29 H 2.753386 2.206812 2.488200 3.458408 4.152080 16 17 18 19 20 16 C 0.000000 17 H 1.083389 0.000000 18 C 4.449103 4.569151 0.000000 19 C 4.861881 4.905977 1.398920 0.000000 20 C 6.126246 6.029460 2.413194 1.394142 0.000000 21 C 6.897358 6.739523 2.791026 2.421436 1.395656 22 C 6.606114 6.491365 2.413312 2.793281 2.413519 23 C 5.461807 5.472927 1.398941 2.427254 2.793020 24 H 5.564188 5.619526 2.154678 3.406940 3.876064 25 H 7.455275 7.302441 3.395583 3.879722 3.400460 26 H 7.912247 7.693699 3.877572 3.405454 2.156867 27 H 6.686222 6.560249 3.395520 2.147071 1.086490 28 H 4.480605 4.612459 2.154523 1.082841 2.156161 29 H 3.900800 4.878181 4.446200 5.178796 6.511166 21 22 23 24 25 21 C 0.000000 22 C 1.395687 0.000000 23 C 2.421258 1.394063 0.000000 24 H 3.404623 2.156191 1.083068 0.000000 25 H 2.157195 1.086454 2.146999 2.476747 0.000000 26 H 1.086546 2.156914 3.405318 4.302333 2.487951 27 H 2.157106 3.400442 3.879495 4.962535 4.301872 28 H 3.404594 3.876094 3.406762 4.298659 4.962530 29 H 7.142872 6.627646 5.322532 5.199738 7.399401 26 27 28 29 26 H 0.000000 27 H 2.487769 0.000000 28 H 4.302268 2.476821 0.000000 29 H 8.209655 7.212293 4.930958 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829153 -0.440751 -1.099038 2 6 0 0.403618 -0.936544 -0.933448 3 8 0 -0.007470 -2.053433 -1.165151 4 7 0 -0.376449 0.131465 -0.439679 5 6 0 0.376619 1.307412 -0.229651 6 8 0 -0.065647 2.352803 0.196145 7 6 0 1.812069 1.025588 -0.635646 8 1 0 2.131990 1.739836 -1.398237 9 6 0 2.877152 0.985611 0.534417 10 1 0 3.356972 1.937444 0.756047 11 8 0 3.812558 0.051403 -0.026905 12 6 0 2.903387 -1.056738 -0.111916 13 1 0 3.406560 -1.951153 -0.475487 14 6 0 2.298782 -1.084276 1.285946 15 1 0 1.885318 -1.958117 1.775063 16 6 0 2.281945 0.190497 1.689165 17 1 0 1.848853 0.614896 2.586966 18 6 0 -1.771951 0.022556 -0.136277 19 6 0 -2.256793 -1.109173 0.527872 20 6 0 -3.617826 -1.208183 0.813213 21 6 0 -4.492901 -0.183360 0.450116 22 6 0 -4.000864 0.945018 -0.207611 23 6 0 -2.643730 1.051558 -0.508025 24 1 0 -2.260005 1.928652 -1.014479 25 1 0 -4.674521 1.748169 -0.493121 26 1 0 -5.552248 -0.263844 0.677904 27 1 0 -3.992373 -2.090975 1.323950 28 1 0 -1.577750 -1.906066 0.804292 29 1 0 2.154855 -0.580569 -2.132555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0510085 0.2997395 0.2712087 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1301.0095383902 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002403 0.000101 0.000338 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.508272845 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155809 -0.000053839 0.000183541 2 6 0.000370926 0.000550131 0.000282433 3 8 -0.000374397 -0.000283367 -0.000476654 4 7 0.000001143 0.000203774 0.000075686 5 6 -0.000523584 -0.001433313 0.000028123 6 8 0.000585304 0.000571049 -0.000225513 7 6 0.000053138 0.000321340 0.000020943 8 1 -0.000093805 0.000059447 0.000168293 9 6 -0.000241212 0.000087771 -0.000122137 10 1 0.000085018 -0.000010656 0.000068431 11 8 0.000036179 0.000037605 -0.000184469 12 6 0.000248765 0.000002456 0.000116927 13 1 -0.000101997 0.000008202 0.000049437 14 6 -0.000108287 -0.000048579 -0.000116690 15 1 -0.000026884 -0.000001910 -0.000051507 16 6 0.000181253 -0.000137370 0.000135510 17 1 0.000055225 0.000007983 -0.000019892 18 6 -0.000004526 0.000029296 0.000054860 19 6 -0.000056787 -0.000002546 -0.000109423 20 6 0.000004964 -0.000017217 0.000026963 21 6 -0.000019776 0.000006641 0.000100984 22 6 -0.000012283 0.000008446 0.000002643 23 6 0.000076856 -0.000021748 -0.000052173 24 1 -0.000017863 0.000026862 0.000084944 25 1 0.000040651 0.000005058 -0.000035171 26 1 0.000012677 0.000002633 -0.000057564 27 1 -0.000017168 -0.000007259 -0.000050282 28 1 -0.000017238 -0.000021268 0.000085319 29 1 0.000019518 0.000110379 0.000016435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433313 RMS 0.000231761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612242 RMS 0.000094268 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.76D-06 DEPred=-1.49D-05 R= 4.53D-01 Trust test= 4.53D-01 RLast= 5.47D-02 DXMaxT set to 2.13D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00384 0.00533 0.01087 0.01183 0.01512 Eigenvalues --- 0.01647 0.01890 0.01914 0.02047 0.02195 Eigenvalues --- 0.02208 0.02209 0.02211 0.02216 0.02218 Eigenvalues --- 0.02221 0.02222 0.02896 0.03068 0.03454 Eigenvalues --- 0.04154 0.04436 0.04849 0.05267 0.05481 Eigenvalues --- 0.05870 0.07158 0.07420 0.07532 0.07926 Eigenvalues --- 0.11904 0.13184 0.13284 0.15729 0.15856 Eigenvalues --- 0.15981 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16586 0.20430 0.21686 0.22003 0.22008 Eigenvalues --- 0.23120 0.23989 0.24990 0.25000 0.25036 Eigenvalues --- 0.25208 0.25676 0.27058 0.29638 0.29758 Eigenvalues --- 0.30518 0.33354 0.34297 0.34912 0.34951 Eigenvalues --- 0.35417 0.35506 0.35604 0.35613 0.35662 Eigenvalues --- 0.35785 0.35874 0.35982 0.36128 0.40149 Eigenvalues --- 0.40787 0.42490 0.42817 0.43263 0.47014 Eigenvalues --- 0.47200 0.47231 0.49699 0.53230 1.01975 Eigenvalues --- 1.02473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.81079615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47694 0.78348 -0.08639 -0.17403 Iteration 1 RMS(Cart)= 0.00233799 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86926 -0.00015 0.00076 -0.00126 -0.00050 2.86877 R2 2.90623 -0.00002 0.00066 -0.00106 -0.00040 2.90583 R3 2.99259 -0.00002 -0.00006 0.00012 0.00006 2.99266 R4 2.06473 -0.00008 0.00043 -0.00067 -0.00025 2.06448 R5 2.29127 -0.00060 0.00060 -0.00107 -0.00047 2.29080 R6 2.66776 0.00004 0.00004 0.00002 0.00006 2.66782 R7 2.66852 0.00008 -0.00001 0.00013 0.00011 2.66863 R8 2.70656 0.00005 0.00002 0.00004 0.00005 2.70661 R9 2.29097 -0.00061 0.00056 -0.00103 -0.00047 2.29051 R10 2.86888 -0.00014 0.00085 -0.00134 -0.00049 2.86839 R11 2.06495 -0.00012 0.00037 -0.00065 -0.00028 2.06467 R12 2.99093 0.00009 -0.00014 0.00020 0.00006 2.99099 R13 2.05740 -0.00011 0.00050 -0.00081 -0.00031 2.05709 R14 2.71412 0.00008 -0.00003 0.00021 0.00018 2.71430 R15 2.87830 -0.00004 0.00024 -0.00030 -0.00006 2.87823 R16 2.71345 0.00011 -0.00009 0.00032 0.00022 2.71367 R17 2.05741 -0.00011 0.00050 -0.00081 -0.00031 2.05710 R18 2.87855 -0.00012 0.00004 -0.00034 -0.00031 2.87824 R19 2.04736 -0.00005 0.00026 -0.00041 -0.00015 2.04720 R20 2.52681 -0.00017 0.00085 -0.00129 -0.00044 2.52637 R21 2.04731 -0.00004 0.00027 -0.00042 -0.00015 2.04716 R22 2.64358 -0.00005 0.00028 -0.00044 -0.00015 2.64342 R23 2.64362 -0.00003 0.00025 -0.00038 -0.00013 2.64349 R24 2.63455 -0.00000 0.00029 -0.00040 -0.00011 2.63444 R25 2.04627 -0.00005 0.00031 -0.00048 -0.00017 2.04610 R26 2.63741 -0.00003 0.00031 -0.00045 -0.00014 2.63727 R27 2.05317 -0.00004 0.00026 -0.00040 -0.00015 2.05302 R28 2.63747 -0.00002 0.00032 -0.00045 -0.00013 2.63733 R29 2.05327 -0.00006 0.00028 -0.00045 -0.00017 2.05310 R30 2.63440 -0.00001 0.00030 -0.00043 -0.00012 2.63427 R31 2.05310 -0.00004 0.00025 -0.00040 -0.00014 2.05296 R32 2.04670 -0.00006 0.00031 -0.00050 -0.00019 2.04651 A1 1.84216 0.00000 -0.00007 0.00011 0.00005 1.84221 A2 2.02849 -0.00003 -0.00107 0.00105 -0.00002 2.02848 A3 1.91904 0.00002 0.00100 -0.00110 -0.00011 1.91893 A4 1.76256 0.00007 0.00031 -0.00015 0.00015 1.76271 A5 1.99363 0.00001 -0.00035 0.00063 0.00029 1.99391 A6 1.91520 -0.00007 0.00005 -0.00035 -0.00030 1.91490 A7 2.21214 -0.00021 0.00085 -0.00143 -0.00060 2.21153 A8 1.88588 0.00007 -0.00015 0.00029 0.00013 1.88602 A9 2.18508 0.00014 -0.00061 0.00114 0.00051 2.18559 A10 1.96855 -0.00012 0.00047 -0.00082 -0.00034 1.96821 A11 2.15910 0.00004 -0.00029 0.00045 0.00016 2.15926 A12 2.15487 0.00008 -0.00018 0.00038 0.00020 2.15506 A13 2.18435 0.00017 -0.00071 0.00124 0.00053 2.18488 A14 1.88586 0.00005 -0.00016 0.00028 0.00012 1.88598 A15 2.21297 -0.00022 0.00085 -0.00151 -0.00065 2.21232 A16 1.84220 0.00000 -0.00008 0.00014 0.00006 1.84226 A17 1.99291 0.00008 -0.00011 0.00051 0.00040 1.99330 A18 1.76317 -0.00005 -0.00002 -0.00008 -0.00010 1.76308 A19 1.91997 -0.00014 -0.00040 -0.00044 -0.00084 1.91913 A20 2.03004 0.00011 0.00061 0.00002 0.00062 2.03066 A21 1.91284 0.00002 0.00004 -0.00006 -0.00002 1.91282 A22 2.00974 0.00000 0.00009 -0.00015 -0.00005 2.00969 A23 1.73734 0.00004 -0.00035 0.00006 -0.00029 1.73706 A24 1.88671 -0.00005 0.00037 -0.00026 0.00010 1.88681 A25 1.94034 -0.00002 0.00014 -0.00022 -0.00007 1.94027 A26 2.06494 0.00006 0.00016 -0.00008 0.00008 2.06502 A27 1.78366 -0.00003 -0.00059 0.00079 0.00020 1.78385 A28 1.68378 -0.00006 0.00088 -0.00116 -0.00028 1.68350 A29 1.73780 0.00002 0.00026 0.00007 0.00033 1.73813 A30 2.00965 0.00003 0.00025 -0.00020 0.00006 2.00970 A31 1.88579 -0.00004 -0.00043 0.00018 -0.00025 1.88554 A32 1.94029 -0.00001 0.00035 -0.00026 0.00009 1.94037 A33 1.78333 -0.00001 -0.00071 0.00068 -0.00004 1.78329 A34 2.06580 0.00001 0.00020 -0.00031 -0.00011 2.06569 A35 2.18995 -0.00000 -0.00030 0.00043 0.00013 2.19009 A36 1.83848 0.00004 0.00003 -0.00010 -0.00007 1.83840 A37 2.24978 -0.00004 0.00018 -0.00028 -0.00010 2.24968 A38 1.83811 0.00005 0.00017 0.00002 0.00019 1.83830 A39 2.18951 0.00001 -0.00030 0.00043 0.00014 2.18965 A40 2.25029 -0.00005 0.00016 -0.00034 -0.00017 2.25011 A41 2.09414 0.00003 -0.00012 0.00021 0.00010 2.09424 A42 2.08858 0.00002 -0.00011 0.00019 0.00008 2.08866 A43 2.10046 -0.00005 0.00022 -0.00040 -0.00018 2.10029 A44 2.08630 0.00003 -0.00008 0.00016 0.00008 2.08638 A45 2.09349 0.00006 -0.00034 0.00062 0.00028 2.09377 A46 2.10330 -0.00009 0.00042 -0.00078 -0.00036 2.10293 A47 2.10216 0.00003 -0.00016 0.00027 0.00011 2.10227 A48 2.08341 -0.00004 0.00019 -0.00035 -0.00016 2.08325 A49 2.09761 0.00001 -0.00003 0.00008 0.00005 2.09766 A50 2.08888 -0.00006 0.00024 -0.00044 -0.00020 2.08869 A51 2.09714 0.00003 -0.00013 0.00022 0.00010 2.09723 A52 2.09717 0.00003 -0.00012 0.00022 0.00010 2.09726 A53 2.10197 0.00003 -0.00013 0.00023 0.00010 2.10207 A54 2.09775 0.00001 -0.00004 0.00010 0.00006 2.09781 A55 2.08346 -0.00004 0.00017 -0.00033 -0.00016 2.08330 A56 2.08654 0.00003 -0.00011 0.00019 0.00009 2.08663 A57 2.09341 0.00005 -0.00029 0.00055 0.00025 2.09366 A58 2.10315 -0.00008 0.00040 -0.00075 -0.00034 2.10281 D1 -3.11685 -0.00008 -0.00139 -0.00135 -0.00273 -3.11958 D2 0.01152 0.00006 0.00180 -0.00080 0.00100 0.01253 D3 -1.18038 -0.00001 -0.00158 -0.00096 -0.00253 -1.18290 D4 1.94799 0.00012 0.00162 -0.00040 0.00121 1.94921 D5 1.00822 -0.00010 -0.00150 -0.00155 -0.00305 1.00517 D6 -2.14660 0.00003 0.00169 -0.00100 0.00069 -2.14591 D7 -0.00353 -0.00011 -0.00366 0.00121 -0.00245 -0.00598 D8 -2.11447 0.00001 -0.00304 0.00136 -0.00168 -2.11614 D9 2.11759 -0.00002 -0.00303 0.00125 -0.00177 2.11582 D10 -2.12264 -0.00011 -0.00259 0.00007 -0.00252 -2.12516 D11 2.04961 0.00001 -0.00197 0.00022 -0.00175 2.04786 D12 -0.00152 -0.00001 -0.00195 0.00011 -0.00184 -0.00336 D13 2.10666 -0.00008 -0.00267 0.00029 -0.00238 2.10428 D14 -0.00428 0.00005 -0.00206 0.00045 -0.00161 -0.00589 D15 -2.05541 0.00002 -0.00204 0.00033 -0.00171 -2.05712 D16 -2.61908 -0.00003 0.00258 -0.00126 0.00132 -2.61776 D17 1.58843 -0.00004 0.00189 -0.00090 0.00098 1.58941 D18 -0.76459 -0.00004 0.00179 -0.00045 0.00134 -0.76325 D19 -0.63675 0.00000 0.00224 -0.00078 0.00146 -0.63529 D20 -2.71242 -0.00001 0.00154 -0.00042 0.00112 -2.71130 D21 1.21774 -0.00001 0.00145 0.00003 0.00148 1.21922 D22 1.47356 0.00002 0.00202 -0.00029 0.00174 1.47530 D23 -0.60211 0.00001 0.00133 0.00007 0.00140 -0.60070 D24 -2.95513 0.00001 0.00123 0.00053 0.00176 -2.95337 D25 -0.01609 0.00003 0.00097 0.00004 0.00101 -0.01509 D26 -3.11959 0.00001 0.00108 -0.00047 0.00062 -3.11897 D27 3.11254 0.00016 0.00411 0.00055 0.00466 3.11720 D28 0.00904 0.00014 0.00422 0.00005 0.00427 0.01332 D29 -3.13310 0.00022 0.00627 0.00129 0.00758 -3.12552 D30 0.01376 -0.00011 -0.00339 0.00077 -0.00263 0.01113 D31 -0.02950 0.00024 0.00616 0.00180 0.00797 -0.02153 D32 3.11736 -0.00009 -0.00351 0.00127 -0.00224 3.11512 D33 0.74055 0.00004 0.00113 0.00012 0.00124 0.74180 D34 -2.40036 0.00005 0.00104 0.00039 0.00143 -2.39893 D35 -2.35893 0.00003 0.00124 -0.00042 0.00082 -2.35811 D36 0.78334 0.00004 0.00115 -0.00014 0.00100 0.78435 D37 -0.00562 0.00013 0.00431 -0.00123 0.00309 -0.00254 D38 2.15218 0.00015 0.00390 -0.00078 0.00312 2.15530 D39 -1.94362 0.00014 0.00408 -0.00122 0.00286 -1.94076 D40 3.14135 -0.00020 -0.00557 -0.00177 -0.00733 3.13401 D41 -0.98403 -0.00018 -0.00599 -0.00132 -0.00730 -0.99133 D42 1.20335 -0.00020 -0.00580 -0.00177 -0.00756 1.19580 D43 2.71469 0.00003 0.00110 0.00033 0.00143 2.71612 D44 0.63920 0.00003 0.00111 0.00062 0.00172 0.64092 D45 -1.21573 0.00006 0.00178 -0.00019 0.00159 -1.21414 D46 -1.58508 0.00005 0.00126 0.00045 0.00171 -1.58337 D47 2.62261 0.00005 0.00127 0.00073 0.00200 2.62461 D48 0.76769 0.00008 0.00194 -0.00007 0.00187 0.76956 D49 0.60591 -0.00004 0.00122 -0.00019 0.00104 0.60694 D50 -1.46958 -0.00005 0.00123 0.00010 0.00133 -1.46825 D51 2.95868 -0.00001 0.00190 -0.00071 0.00120 2.95988 D52 -1.07164 0.00001 -0.00009 -0.00052 -0.00061 -1.07225 D53 3.08538 -0.00000 -0.00007 -0.00029 -0.00036 3.08502 D54 0.86598 -0.00004 0.00004 -0.00057 -0.00054 0.86544 D55 1.26906 0.00002 0.00042 0.00057 0.00099 1.27005 D56 -1.77040 -0.00000 0.00004 -0.00052 -0.00048 -1.77088 D57 -2.69017 0.00002 0.00110 -0.00001 0.00109 -2.68908 D58 0.55356 -0.00000 0.00072 -0.00110 -0.00038 0.55318 D59 -0.55347 0.00001 0.00092 0.00027 0.00120 -0.55227 D60 2.69026 -0.00002 0.00054 -0.00082 -0.00028 2.68998 D61 1.07058 -0.00004 -0.00119 0.00063 -0.00056 1.07002 D62 -3.08632 0.00000 -0.00060 0.00033 -0.00027 -3.08659 D63 -0.86612 -0.00000 -0.00063 0.00024 -0.00038 -0.86650 D64 1.77428 0.00002 -0.00005 0.00066 0.00061 1.77488 D65 -1.26808 0.00004 0.00082 0.00023 0.00105 -1.26703 D66 -2.68629 0.00002 -0.00018 0.00106 0.00088 -2.68541 D67 0.55453 0.00004 0.00070 0.00063 0.00133 0.55586 D68 -0.54940 0.00001 -0.00017 0.00106 0.00089 -0.54851 D69 2.69142 0.00003 0.00071 0.00063 0.00134 2.69276 D70 -0.00055 -0.00003 -0.00093 -0.00054 -0.00147 -0.00202 D71 3.03407 0.00000 -0.00057 0.00066 0.00009 3.03416 D72 -3.03828 -0.00001 0.00002 -0.00105 -0.00102 -3.03930 D73 -0.00367 0.00002 0.00039 0.00016 0.00054 -0.00312 D74 -3.13660 0.00000 0.00009 -0.00004 0.00006 -3.13654 D75 -0.00942 -0.00000 0.00030 -0.00047 -0.00017 -0.00959 D76 0.00431 -0.00000 0.00018 -0.00031 -0.00013 0.00418 D77 3.13148 -0.00001 0.00039 -0.00074 -0.00035 3.13113 D78 -3.13794 -0.00001 0.00004 -0.00020 -0.00015 -3.13809 D79 -0.00975 -0.00001 0.00019 -0.00045 -0.00026 -0.01001 D80 0.00433 0.00000 -0.00004 0.00008 0.00003 0.00436 D81 3.13253 -0.00000 0.00010 -0.00018 -0.00007 3.13245 D82 -0.00866 0.00000 -0.00018 0.00029 0.00011 -0.00855 D83 3.13537 0.00001 -0.00023 0.00043 0.00020 3.13557 D84 -3.13576 0.00001 -0.00038 0.00072 0.00033 -3.13542 D85 0.00828 0.00001 -0.00043 0.00085 0.00042 0.00870 D86 0.00434 0.00000 0.00004 -0.00004 -0.00000 0.00433 D87 -3.13785 0.00000 0.00005 -0.00006 -0.00001 -3.13786 D88 -3.13972 -0.00000 0.00009 -0.00018 -0.00009 -3.13981 D89 0.00128 -0.00000 0.00010 -0.00020 -0.00010 0.00118 D90 0.00443 -0.00000 0.00010 -0.00019 -0.00009 0.00434 D91 -3.14047 -0.00001 0.00018 -0.00038 -0.00020 -3.14066 D92 -3.13656 -0.00000 0.00009 -0.00018 -0.00009 -3.13665 D93 0.00172 -0.00001 0.00016 -0.00036 -0.00019 0.00153 D94 -0.00872 0.00000 -0.00010 0.00018 0.00008 -0.00864 D95 -3.13684 0.00000 -0.00024 0.00042 0.00018 -3.13666 D96 3.13615 0.00001 -0.00017 0.00036 0.00018 3.13633 D97 0.00803 0.00001 -0.00032 0.00060 0.00028 0.00831 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.008843 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-8.611691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028195 0.016747 0.000102 2 6 0 0.022732 0.027659 1.518138 3 8 0 0.991276 0.068081 2.246018 4 7 0 -1.320545 -0.005108 1.951234 5 6 0 -2.240166 -0.017854 0.879608 6 8 0 -3.446710 -0.029423 0.994785 7 6 0 -1.451571 -0.007300 -0.417307 8 1 0 -1.730246 -0.867761 -1.030229 9 6 0 -1.542814 1.313802 -1.284201 10 1 0 -2.341918 1.327833 -2.023265 11 8 0 -0.253201 1.273501 -1.915356 12 6 0 0.520083 1.345402 -0.707467 13 1 0 1.585951 1.386433 -0.924794 14 6 0 -0.117428 2.526689 0.012232 15 1 0 0.377098 3.163564 0.735730 16 6 0 -1.405205 2.505897 -0.346228 17 1 0 -2.221968 3.119606 0.014071 18 6 0 -1.712691 0.021397 3.328528 19 6 0 -1.073126 0.888022 4.221090 20 6 0 -1.458175 0.901766 5.560875 21 6 0 -2.481031 0.066059 6.011436 22 6 0 -3.117856 -0.792175 5.113866 23 6 0 -2.735270 -0.822972 3.773750 24 1 0 -3.232031 -1.485379 3.075705 25 1 0 -3.915709 -1.445711 5.455244 26 1 0 -2.779698 0.083103 7.055894 27 1 0 -0.955648 1.571940 6.252703 28 1 0 -0.275779 1.532017 3.872010 29 1 0 0.610949 -0.832392 -0.364405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518086 0.000000 3 O 2.444238 1.212238 0.000000 4 N 2.372024 1.411751 2.331689 0.000000 5 C 2.433145 2.351702 3.509513 1.412178 0.000000 6 O 3.614760 3.509157 4.612029 2.331515 1.212084 7 C 1.537698 2.433257 3.614759 2.372163 1.517887 8 H 2.221722 3.220075 4.360765 3.130678 2.151705 9 C 2.408289 3.458064 4.520606 3.500995 2.634706 10 H 3.380887 4.452365 5.560929 4.314693 3.201234 11 O 2.308158 3.662942 4.507638 4.210058 3.664349 12 C 1.583645 2.633842 3.252175 3.504352 3.463560 13 H 2.271140 3.202786 3.485074 4.319218 4.457248 14 C 2.514193 2.921053 3.501967 3.408404 3.425356 15 H 3.250437 3.251406 3.498600 3.794723 4.122159 16 C 2.893173 3.414166 4.290199 3.404503 2.927311 17 H 3.832906 4.106219 4.961686 3.785367 3.254711 18 C 3.756212 2.507836 2.912979 1.432278 2.505390 19 C 4.448457 3.040901 2.972368 2.451764 3.653505 20 C 5.823637 4.393275 4.205130 3.724362 4.834405 21 C 6.514199 5.143931 5.122040 4.223391 5.138163 22 C 6.058265 4.844035 5.084246 3.721833 4.393046 23 C 4.752083 3.663050 4.124935 2.447839 3.044570 24 H 4.727028 3.912644 4.575799 2.666349 2.821395 25 H 6.888522 5.760463 6.055510 4.592200 5.077663 26 H 7.594266 6.206724 6.111905 5.309846 6.200629 27 H 6.517791 5.075247 4.701662 4.595962 5.748703 28 H 4.168947 2.809433 2.528317 2.672765 3.900691 29 H 1.092476 2.151664 2.787438 3.126860 3.215571 6 7 8 9 10 6 O 0.000000 7 C 2.444396 0.000000 8 H 2.783835 1.092577 0.000000 9 C 3.259271 1.582765 2.204280 0.000000 10 H 3.488743 2.270331 2.486141 1.088567 0.000000 11 O 4.512763 2.306663 2.747747 1.436344 2.092208 12 C 4.530259 2.408613 3.172735 2.142234 3.150029 13 H 5.569300 3.380322 4.011192 3.150177 4.078998 14 C 4.310828 2.895781 3.900025 2.276744 3.244821 15 H 4.988364 3.837695 4.879660 3.344817 4.286607 16 C 3.520497 2.514629 3.457611 1.523095 2.253379 17 H 3.518263 3.249176 4.151078 2.325444 2.715801 18 C 2.907879 3.755035 4.448558 4.793375 5.544762 19 C 4.109094 4.739151 5.575924 5.541672 6.387115 20 C 5.066613 6.046908 6.829926 6.857988 7.647333 21 C 5.109642 6.511060 7.142881 7.460793 8.134362 22 C 4.201995 5.829786 6.299291 6.917453 7.485662 23 C 2.976326 4.458493 4.908186 5.618775 6.195650 24 H 2.548750 4.189974 4.415371 5.449555 5.891176 25 H 4.703353 6.529001 6.868161 7.659351 8.130034 26 H 6.098739 7.590838 8.209194 8.520663 9.174537 27 H 6.034522 6.872333 7.719665 7.564147 8.394818 28 H 4.557556 4.706402 5.648571 5.314086 6.250191 29 H 4.353935 2.222062 2.434289 3.176613 4.017189 11 12 13 14 15 11 O 0.000000 12 C 1.436014 0.000000 13 H 2.091996 1.088572 0.000000 14 C 2.303153 1.523098 2.253820 0.000000 15 H 3.316304 2.325720 2.716038 1.083334 0.000000 16 C 2.303926 2.276834 3.245759 1.336898 2.186266 17 H 3.317656 3.344737 4.287844 2.186469 2.697752 18 C 5.585356 4.798701 5.552937 4.451873 4.578541 19 C 6.202971 5.199826 5.813711 4.616608 4.407831 20 C 7.581832 6.588052 7.180913 5.935100 5.636132 21 C 8.321970 7.469074 8.148314 6.901577 6.752519 22 C 7.866589 7.189698 7.958489 6.785580 6.857890 23 C 6.551473 5.948149 6.755053 5.676473 5.899904 24 H 6.433937 6.033579 6.889430 5.931468 6.333559 25 H 8.667977 8.089844 8.887867 7.735197 7.870668 26 H 9.395934 8.529462 9.189611 7.916563 7.707080 27 H 8.203639 7.118502 7.616469 6.368487 5.894614 28 H 5.793182 4.651863 5.147482 3.989027 3.595059 29 H 2.754449 2.206521 2.487539 3.457718 4.151222 16 17 18 19 20 16 C 0.000000 17 H 1.083309 0.000000 18 C 4.446473 4.565511 0.000000 19 C 4.856768 4.898859 1.398839 0.000000 20 C 6.121267 6.022394 2.413131 1.394085 0.000000 21 C 6.894208 6.734957 2.791117 2.421396 1.395581 22 C 6.604777 6.489419 2.413259 2.793033 2.413255 23 C 5.461196 5.471983 1.398874 2.427002 2.792760 24 H 5.565717 5.621363 2.154690 3.406730 3.875706 25 H 7.454858 7.301866 3.395381 3.879397 3.400188 26 H 7.908892 7.688868 3.877572 3.405348 2.156784 27 H 6.679840 6.551287 3.395305 2.146857 1.086413 28 H 4.474101 4.603454 2.154544 1.082750 2.155815 29 H 3.899920 4.877187 4.445899 5.179063 6.511337 21 22 23 24 25 21 C 0.000000 22 C 1.395617 0.000000 23 C 2.421209 1.393998 0.000000 24 H 3.404333 2.155844 1.082969 0.000000 25 H 2.157105 1.086378 2.146779 2.476125 0.000000 26 H 1.086455 2.156835 3.405204 4.301935 2.487945 27 H 2.157007 3.400167 3.879158 4.962100 4.301641 28 H 3.404307 3.875755 3.406570 4.298628 4.962114 29 H 7.142752 6.626994 5.321804 5.198965 7.398318 26 27 28 29 26 H 0.000000 27 H 2.487752 0.000000 28 H 4.301869 2.476189 0.000000 29 H 8.209473 7.212569 4.931930 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829332 -0.439402 -1.099303 2 6 0 0.404175 -0.935524 -0.933850 3 8 0 -0.006511 -2.051584 -1.168939 4 7 0 -0.376476 0.132260 -0.440431 5 6 0 0.376206 1.308787 -0.231861 6 8 0 -0.064058 2.352143 0.200253 7 6 0 1.812094 1.026402 -0.634933 8 1 0 2.133229 1.741324 -1.396171 9 6 0 2.875441 0.985031 0.536700 10 1 0 3.354223 1.936655 0.760659 11 8 0 3.812317 0.052614 -0.025392 12 6 0 2.903922 -1.056117 -0.112971 13 1 0 3.407811 -1.949428 -0.477773 14 6 0 2.298686 -1.086658 1.284377 15 1 0 1.886295 -1.961713 1.772049 16 6 0 2.279211 0.187356 1.689107 17 1 0 1.844879 0.609596 2.587231 18 6 0 -1.771854 0.022813 -0.136520 19 6 0 -2.255773 -1.107986 0.529712 20 6 0 -3.616624 -1.207543 0.815448 21 6 0 -4.492651 -0.184257 0.450607 22 6 0 -4.001539 0.943152 -0.209320 23 6 0 -2.644586 1.050271 -0.510043 24 1 0 -2.262008 1.926846 -1.018050 25 1 0 -4.675747 1.745154 -0.496467 26 1 0 -5.551808 -0.265164 0.678697 27 1 0 -3.990176 -2.089623 1.327978 28 1 0 -1.576448 -1.904072 0.807403 29 1 0 2.154850 -0.578733 -2.132806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0509402 0.2997486 0.2712989 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1301.0672364531 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.60D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000392 0.000041 -0.000057 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -820.508280374 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098785 0.000038928 -0.000021414 2 6 0.000228627 -0.000013708 0.000123245 3 8 -0.000161951 -0.000020539 -0.000117471 4 7 -0.000027019 -0.000005384 0.000088139 5 6 -0.000265064 0.000069780 -0.000019713 6 8 0.000198377 -0.000012838 -0.000018115 7 6 0.000102177 -0.000029747 0.000044066 8 1 -0.000020571 -0.000001699 0.000003972 9 6 -0.000238317 0.000029103 -0.000023183 10 1 -0.000001838 -0.000004538 0.000008753 11 8 -0.000005785 0.000027042 -0.000033689 12 6 0.000199204 0.000019918 0.000079650 13 1 0.000003431 -0.000006375 0.000009596 14 6 0.000026821 -0.000079336 -0.000011326 15 1 0.000005417 0.000016153 -0.000000284 16 6 -0.000007761 -0.000044948 -0.000046383 17 1 -0.000004892 0.000016604 -0.000011987 18 6 0.000018337 -0.000013352 -0.000031147 19 6 -0.000039159 -0.000029768 -0.000101169 20 6 0.000018702 0.000010587 0.000042769 21 6 -0.000011277 0.000006166 0.000069252 22 6 -0.000044356 -0.000017807 0.000008274 23 6 0.000072420 0.000027201 -0.000046839 24 1 -0.000038058 -0.000029350 -0.000009405 25 1 -0.000005060 -0.000017720 -0.000009895 26 1 -0.000001944 0.000001535 -0.000001388 27 1 0.000008758 0.000017966 -0.000006346 28 1 0.000036749 0.000027655 0.000013887 29 1 0.000052819 0.000018471 0.000018151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265064 RMS 0.000069254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201014 RMS 0.000029859 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.53D-06 DEPred=-8.61D-06 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 3.5851D-01 6.6833D-02 Trust test= 8.74D-01 RLast= 2.23D-02 DXMaxT set to 2.13D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00528 0.00567 0.01087 0.01179 0.01508 Eigenvalues --- 0.01646 0.01912 0.01938 0.02045 0.02195 Eigenvalues --- 0.02206 0.02209 0.02211 0.02216 0.02218 Eigenvalues --- 0.02219 0.02221 0.02917 0.03386 0.03508 Eigenvalues --- 0.04168 0.04459 0.04858 0.05373 0.05483 Eigenvalues --- 0.05869 0.07050 0.07441 0.07536 0.07924 Eigenvalues --- 0.11951 0.13227 0.13297 0.15733 0.15777 Eigenvalues --- 0.15924 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16606 0.20537 0.21762 0.21995 0.22004 Eigenvalues --- 0.23314 0.24479 0.24991 0.25000 0.25039 Eigenvalues --- 0.25265 0.25704 0.27059 0.29516 0.29640 Eigenvalues --- 0.30613 0.33356 0.34102 0.34913 0.34968 Eigenvalues --- 0.35417 0.35449 0.35602 0.35613 0.35670 Eigenvalues --- 0.35866 0.35904 0.35982 0.36338 0.40299 Eigenvalues --- 0.40923 0.42578 0.42815 0.43265 0.47013 Eigenvalues --- 0.47205 0.47233 0.50565 0.54665 0.98661 Eigenvalues --- 1.01975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.97164482D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18391 -0.07382 -0.19733 0.03025 0.05698 Iteration 1 RMS(Cart)= 0.00090703 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86877 0.00001 -0.00024 0.00024 0.00000 2.86877 R2 2.90583 0.00005 -0.00019 0.00018 -0.00001 2.90581 R3 2.99266 0.00000 -0.00001 -0.00009 -0.00010 2.99256 R4 2.06448 0.00001 -0.00014 0.00015 0.00000 2.06448 R5 2.29080 -0.00020 -0.00026 0.00000 -0.00026 2.29054 R6 2.66782 0.00003 -0.00001 0.00011 0.00010 2.66792 R7 2.66863 0.00003 0.00000 0.00008 0.00008 2.66871 R8 2.70661 -0.00007 -0.00001 -0.00019 -0.00020 2.70642 R9 2.29051 -0.00020 -0.00025 -0.00000 -0.00025 2.29025 R10 2.86839 0.00000 -0.00026 0.00023 -0.00003 2.86836 R11 2.06467 0.00000 -0.00014 0.00013 -0.00001 2.06466 R12 2.99099 0.00002 0.00001 0.00007 0.00007 2.99106 R13 2.05709 -0.00000 -0.00018 0.00015 -0.00004 2.05706 R14 2.71430 0.00008 0.00011 0.00019 0.00030 2.71460 R15 2.87823 -0.00004 -0.00006 -0.00012 -0.00018 2.87806 R16 2.71367 0.00008 0.00013 0.00023 0.00036 2.71404 R17 2.05710 0.00000 -0.00018 0.00016 -0.00002 2.05708 R18 2.87824 -0.00004 -0.00006 -0.00011 -0.00017 2.87806 R19 2.04720 0.00001 -0.00008 0.00010 0.00002 2.04723 R20 2.52637 0.00008 -0.00029 0.00039 0.00010 2.52647 R21 2.04716 0.00001 -0.00009 0.00010 0.00001 2.04717 R22 2.64342 -0.00002 -0.00013 0.00003 -0.00010 2.64332 R23 2.64349 -0.00001 -0.00011 0.00004 -0.00007 2.64342 R24 2.63444 0.00006 -0.00006 0.00018 0.00012 2.63456 R25 2.04610 0.00004 -0.00007 0.00018 0.00012 2.04622 R26 2.63727 0.00005 -0.00007 0.00018 0.00011 2.63737 R27 2.05302 0.00001 -0.00009 0.00010 0.00002 2.05304 R28 2.63733 0.00006 -0.00007 0.00020 0.00013 2.63746 R29 2.05310 -0.00000 -0.00009 0.00008 -0.00002 2.05308 R30 2.63427 0.00005 -0.00007 0.00016 0.00009 2.63437 R31 2.05296 0.00001 -0.00008 0.00010 0.00002 2.05297 R32 2.04651 0.00004 -0.00007 0.00019 0.00012 2.04663 A1 1.84221 -0.00000 0.00004 -0.00001 0.00002 1.84223 A2 2.02848 0.00001 0.00031 0.00007 0.00039 2.02887 A3 1.91893 -0.00002 -0.00029 -0.00015 -0.00044 1.91850 A4 1.76271 0.00002 -0.00005 0.00021 0.00016 1.76287 A5 1.99391 0.00002 0.00013 0.00026 0.00039 1.99430 A6 1.91490 -0.00002 -0.00009 -0.00032 -0.00041 1.91449 A7 2.21153 0.00001 -0.00025 0.00031 0.00007 2.21160 A8 1.88602 -0.00001 -0.00001 -0.00008 -0.00008 1.88593 A9 2.18559 -0.00000 0.00023 -0.00022 0.00002 2.18561 A10 1.96821 0.00001 -0.00007 0.00016 0.00008 1.96829 A11 2.15926 -0.00000 0.00004 -0.00008 -0.00004 2.15923 A12 2.15506 -0.00001 0.00003 -0.00007 -0.00004 2.15502 A13 2.18488 0.00000 0.00027 -0.00022 0.00005 2.18493 A14 1.88598 -0.00001 -0.00001 -0.00011 -0.00011 1.88586 A15 2.21232 0.00001 -0.00026 0.00032 0.00006 2.21238 A16 1.84226 0.00001 0.00004 0.00004 0.00009 1.84234 A17 1.99330 0.00001 0.00008 0.00009 0.00017 1.99348 A18 1.76308 0.00002 -0.00001 0.00028 0.00026 1.76334 A19 1.91913 -0.00001 -0.00009 -0.00016 -0.00025 1.91888 A20 2.03066 -0.00001 -0.00000 -0.00010 -0.00010 2.03056 A21 1.91282 -0.00001 0.00000 -0.00011 -0.00011 1.91271 A22 2.00969 0.00002 -0.00002 0.00019 0.00017 2.00986 A23 1.73706 -0.00002 0.00004 -0.00018 -0.00014 1.73691 A24 1.88681 -0.00001 -0.00006 0.00001 -0.00005 1.88676 A25 1.94027 0.00002 -0.00008 0.00031 0.00023 1.94050 A26 2.06502 0.00002 -0.00003 0.00020 0.00017 2.06519 A27 1.78385 -0.00003 0.00019 -0.00070 -0.00051 1.78334 A28 1.68350 0.00003 -0.00031 0.00072 0.00040 1.68391 A29 1.73813 -0.00002 0.00001 -0.00023 -0.00022 1.73791 A30 2.00970 0.00001 -0.00004 0.00013 0.00009 2.00980 A31 1.88554 -0.00001 0.00007 -0.00013 -0.00006 1.88548 A32 1.94037 0.00002 -0.00010 0.00034 0.00024 1.94062 A33 1.78329 -0.00003 0.00018 -0.00054 -0.00036 1.78293 A34 2.06569 0.00002 -0.00008 0.00028 0.00019 2.06588 A35 2.19009 -0.00001 0.00011 -0.00016 -0.00005 2.19003 A36 1.83840 0.00003 -0.00002 0.00027 0.00025 1.83865 A37 2.24968 -0.00002 -0.00007 -0.00003 -0.00010 2.24958 A38 1.83830 0.00002 -0.00000 0.00019 0.00019 1.83849 A39 2.18965 -0.00001 0.00011 -0.00019 -0.00008 2.18957 A40 2.25011 -0.00001 -0.00008 -0.00000 -0.00008 2.25003 A41 2.09424 -0.00001 0.00003 -0.00004 -0.00001 2.09422 A42 2.08866 -0.00001 0.00002 -0.00004 -0.00002 2.08864 A43 2.10029 0.00001 -0.00004 0.00008 0.00004 2.10032 A44 2.08638 0.00001 0.00003 -0.00001 0.00001 2.08640 A45 2.09377 0.00002 0.00012 0.00006 0.00018 2.09395 A46 2.10293 -0.00003 -0.00015 -0.00005 -0.00019 2.10274 A47 2.10227 0.00000 0.00003 -0.00002 0.00001 2.10228 A48 2.08325 -0.00002 -0.00005 -0.00006 -0.00011 2.08314 A49 2.09766 0.00002 0.00002 0.00008 0.00010 2.09776 A50 2.08869 -0.00003 -0.00006 -0.00001 -0.00008 2.08861 A51 2.09723 0.00001 0.00003 0.00001 0.00004 2.09727 A52 2.09726 0.00001 0.00003 0.00001 0.00004 2.09730 A53 2.10207 -0.00000 0.00002 -0.00002 -0.00000 2.10206 A54 2.09781 0.00002 0.00003 0.00008 0.00011 2.09792 A55 2.08330 -0.00001 -0.00004 -0.00006 -0.00010 2.08320 A56 2.08663 0.00001 0.00004 -0.00001 0.00003 2.08665 A57 2.09366 0.00002 0.00010 0.00006 0.00016 2.09382 A58 2.10281 -0.00003 -0.00014 -0.00005 -0.00019 2.10263 D1 -3.11958 -0.00002 -0.00021 -0.00066 -0.00087 -3.12045 D2 0.01253 -0.00001 -0.00021 -0.00033 -0.00054 0.01199 D3 -1.18290 0.00001 -0.00010 -0.00037 -0.00047 -1.18337 D4 1.94921 0.00002 -0.00009 -0.00004 -0.00014 1.94907 D5 1.00517 -0.00002 -0.00022 -0.00088 -0.00110 1.00407 D6 -2.14591 -0.00002 -0.00022 -0.00055 -0.00077 -2.14668 D7 -0.00598 0.00002 0.00045 0.00048 0.00093 -0.00505 D8 -2.11614 0.00002 0.00048 0.00059 0.00108 -2.11507 D9 2.11582 0.00002 0.00046 0.00051 0.00096 2.11678 D10 -2.12516 -0.00000 0.00011 0.00031 0.00042 -2.12474 D11 2.04786 -0.00000 0.00014 0.00042 0.00056 2.04843 D12 -0.00336 -0.00000 0.00012 0.00034 0.00045 -0.00291 D13 2.10428 0.00000 0.00019 0.00044 0.00063 2.10491 D14 -0.00589 0.00000 0.00022 0.00055 0.00078 -0.00511 D15 -2.05712 0.00000 0.00019 0.00047 0.00066 -2.05645 D16 -2.61776 0.00001 -0.00043 -0.00000 -0.00043 -2.61819 D17 1.58941 -0.00002 -0.00030 -0.00033 -0.00063 1.58879 D18 -0.76325 -0.00004 -0.00021 -0.00072 -0.00093 -0.76418 D19 -0.63529 0.00002 -0.00028 0.00014 -0.00014 -0.63543 D20 -2.71130 -0.00000 -0.00016 -0.00018 -0.00033 -2.71163 D21 1.21922 -0.00003 -0.00006 -0.00057 -0.00063 1.21859 D22 1.47530 0.00004 -0.00020 0.00042 0.00022 1.47552 D23 -0.60070 0.00002 -0.00007 0.00009 0.00002 -0.60069 D24 -2.95337 -0.00001 0.00002 -0.00030 -0.00028 -2.95365 D25 -0.01509 -0.00000 -0.00014 0.00003 -0.00011 -0.01520 D26 -3.11897 -0.00001 -0.00020 -0.00018 -0.00038 -3.11936 D27 3.11720 0.00000 -0.00014 0.00036 0.00022 3.11742 D28 0.01332 -0.00000 -0.00020 0.00014 -0.00006 0.01326 D29 -3.12552 -0.00001 -0.00001 0.00030 0.00029 -3.12523 D30 0.01113 0.00001 0.00044 0.00029 0.00072 0.01185 D31 -0.02153 -0.00001 0.00005 0.00052 0.00057 -0.02097 D32 3.11512 0.00002 0.00050 0.00050 0.00100 3.11612 D33 0.74180 0.00001 0.00124 0.00015 0.00139 0.74319 D34 -2.39893 0.00001 0.00128 0.00007 0.00136 -2.39758 D35 -2.35811 0.00000 0.00118 -0.00009 0.00108 -2.35702 D36 0.78435 0.00000 0.00122 -0.00017 0.00105 0.78540 D37 -0.00254 -0.00002 -0.00054 -0.00047 -0.00101 -0.00355 D38 2.15530 -0.00001 -0.00047 -0.00042 -0.00090 2.15441 D39 -1.94076 -0.00004 -0.00055 -0.00079 -0.00134 -1.94210 D40 3.13401 0.00001 -0.00008 -0.00049 -0.00058 3.13344 D41 -0.99133 0.00002 -0.00001 -0.00044 -0.00046 -0.99179 D42 1.19580 -0.00002 -0.00009 -0.00081 -0.00090 1.19489 D43 2.71612 -0.00000 0.00001 -0.00038 -0.00037 2.71575 D44 0.64092 -0.00001 0.00009 -0.00072 -0.00064 0.64028 D45 -1.21414 0.00003 -0.00012 0.00011 -0.00001 -1.21415 D46 -1.58337 0.00002 0.00005 -0.00020 -0.00015 -1.58352 D47 2.62461 0.00000 0.00013 -0.00054 -0.00041 2.62420 D48 0.76956 0.00005 -0.00008 0.00029 0.00021 0.76977 D49 0.60694 -0.00001 -0.00007 -0.00059 -0.00066 0.60628 D50 -1.46825 -0.00003 0.00000 -0.00093 -0.00093 -1.46918 D51 2.95988 0.00002 -0.00020 -0.00010 -0.00030 2.95957 D52 -1.07225 0.00002 -0.00010 0.00055 0.00045 -1.07180 D53 3.08502 0.00001 -0.00007 0.00030 0.00023 3.08525 D54 0.86544 -0.00000 -0.00011 0.00033 0.00022 0.86566 D55 1.27005 -0.00004 0.00009 -0.00092 -0.00083 1.26922 D56 -1.77088 -0.00003 -0.00016 -0.00094 -0.00110 -1.77198 D57 -2.68908 -0.00001 -0.00003 -0.00043 -0.00046 -2.68954 D58 0.55318 -0.00000 -0.00028 -0.00045 -0.00073 0.55245 D59 -0.55227 0.00000 -0.00000 -0.00045 -0.00045 -0.55273 D60 2.68998 0.00001 -0.00025 -0.00047 -0.00072 2.68926 D61 1.07002 -0.00002 0.00019 -0.00029 -0.00010 1.06992 D62 -3.08659 -0.00000 0.00011 -0.00011 -0.00001 -3.08659 D63 -0.86650 0.00001 0.00006 0.00006 0.00013 -0.86637 D64 1.77488 0.00002 0.00019 0.00057 0.00076 1.77564 D65 -1.26703 0.00002 0.00001 -0.00022 -0.00021 -1.26724 D66 -2.68541 -0.00001 0.00029 0.00006 0.00036 -2.68506 D67 0.55586 -0.00002 0.00012 -0.00073 -0.00061 0.55525 D68 -0.54851 0.00000 0.00026 0.00025 0.00050 -0.54801 D69 2.69276 -0.00000 0.00008 -0.00055 -0.00046 2.69230 D70 -0.00202 0.00001 -0.00007 0.00068 0.00061 -0.00141 D71 3.03416 0.00000 0.00021 0.00069 0.00090 3.03506 D72 -3.03930 -0.00000 -0.00027 -0.00013 -0.00040 -3.03971 D73 -0.00312 -0.00000 0.00001 -0.00013 -0.00012 -0.00324 D74 -3.13654 0.00000 -0.00000 0.00004 0.00004 -3.13650 D75 -0.00959 -0.00000 -0.00009 -0.00009 -0.00018 -0.00978 D76 0.00418 0.00000 -0.00004 0.00012 0.00008 0.00426 D77 3.13113 -0.00000 -0.00013 -0.00001 -0.00015 3.13098 D78 -3.13809 0.00000 -0.00002 0.00008 0.00006 -3.13803 D79 -0.01001 -0.00000 -0.00007 -0.00004 -0.00011 -0.01012 D80 0.00436 0.00000 0.00003 0.00000 0.00003 0.00439 D81 3.13245 -0.00000 -0.00003 -0.00012 -0.00015 3.13230 D82 -0.00855 -0.00000 0.00003 -0.00014 -0.00012 -0.00867 D83 3.13557 0.00000 0.00009 -0.00001 0.00007 3.13565 D84 -3.13542 0.00000 0.00012 -0.00001 0.00011 -3.13532 D85 0.00870 0.00001 0.00017 0.00012 0.00030 0.00900 D86 0.00433 0.00000 0.00000 0.00005 0.00005 0.00439 D87 -3.13786 0.00000 0.00001 0.00009 0.00010 -3.13776 D88 -3.13981 -0.00000 -0.00005 -0.00009 -0.00014 -3.13995 D89 0.00118 -0.00000 -0.00005 -0.00004 -0.00009 0.00109 D90 0.00434 0.00000 -0.00002 0.00008 0.00005 0.00439 D91 -3.14066 -0.00000 -0.00009 -0.00004 -0.00013 -3.14079 D92 -3.13665 0.00000 -0.00002 0.00003 0.00001 -3.13665 D93 0.00153 -0.00000 -0.00009 -0.00008 -0.00017 0.00136 D94 -0.00864 -0.00000 0.00001 -0.00010 -0.00009 -0.00874 D95 -3.13666 0.00000 0.00006 0.00002 0.00008 -3.13658 D96 3.13633 0.00000 0.00007 0.00001 0.00008 3.13641 D97 0.00831 0.00001 0.00012 0.00013 0.00026 0.00857 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005123 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-3.930471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027994 0.016886 0.000429 2 6 0 0.022667 0.027485 1.518469 3 8 0 0.991153 0.066779 2.246261 4 7 0 -1.320680 -0.004477 1.951576 5 6 0 -2.240432 -0.016244 0.879996 6 8 0 -3.446849 -0.026712 0.995201 7 6 0 -1.451796 -0.006880 -0.416883 8 1 0 -1.731043 -0.867663 -1.029083 9 6 0 -1.542972 1.313590 -1.284817 10 1 0 -2.341921 1.327211 -2.024028 11 8 0 -0.252951 1.272859 -1.915473 12 6 0 0.520418 1.345123 -0.707432 13 1 0 1.586341 1.385900 -0.924486 14 6 0 -0.117359 2.526674 0.011405 15 1 0 0.377067 3.164177 0.734433 16 6 0 -1.404991 2.506274 -0.347799 17 1 0 -2.221534 3.120937 0.011395 18 6 0 -1.712712 0.021543 3.328804 19 6 0 -1.073571 0.888321 4.221441 20 6 0 -1.458487 0.901585 5.561334 21 6 0 -2.480947 0.065277 6.011853 22 6 0 -3.117414 -0.793100 5.114057 23 6 0 -2.734799 -0.823434 3.773888 24 1 0 -3.231456 -1.485971 3.075794 25 1 0 -3.914874 -1.447238 5.455227 26 1 0 -2.779584 0.081987 7.056315 27 1 0 -0.956234 1.572006 6.253137 28 1 0 -0.276425 1.532801 3.872607 29 1 0 0.610891 -0.832253 -0.363853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518086 0.000000 3 O 2.444161 1.212102 0.000000 4 N 2.371993 1.411801 2.331628 0.000000 5 C 2.433206 2.351845 3.509518 1.412221 0.000000 6 O 3.614692 3.509171 4.611914 2.331468 1.211950 7 C 1.537690 2.433271 3.614659 2.372087 1.517870 8 H 2.221830 3.219753 4.360207 3.130147 2.151505 9 C 2.408575 3.458858 4.521596 3.501564 2.634639 10 H 3.381105 4.453071 5.561783 4.315293 3.201332 11 O 2.308047 3.663179 4.508043 4.210190 3.664221 12 C 1.583592 2.634115 3.252699 3.504481 3.463458 13 H 2.271148 3.202873 3.485393 4.319219 4.457169 14 C 2.514018 2.921780 3.503493 3.408661 3.424664 15 H 3.250548 3.252560 3.500943 3.795280 4.121598 16 C 2.893400 3.415488 4.292061 3.405598 2.927206 17 H 3.833488 4.108182 4.964259 3.787355 3.255262 18 C 3.756083 2.507765 2.912873 1.432174 2.505310 19 C 4.448571 3.041189 2.973105 2.451619 3.653089 20 C 5.823743 4.393475 4.205633 3.724284 4.834126 21 C 6.514165 5.143929 5.122028 4.223379 5.138137 22 C 6.057958 4.843730 5.083697 3.721755 4.393162 23 C 4.751648 3.662594 4.124178 2.447703 3.044761 24 H 4.726569 3.912176 4.574886 2.666413 2.822012 25 H 6.888010 5.759957 6.054653 4.592056 5.077819 26 H 7.594225 6.206715 6.111899 5.309824 6.200584 27 H 6.517933 5.075517 4.702455 4.595818 5.748247 28 H 4.169465 2.810231 2.530016 2.672836 3.900331 29 H 1.092477 2.151347 2.786674 3.126882 3.216065 6 7 8 9 10 6 O 0.000000 7 C 2.444301 0.000000 8 H 2.783687 1.092572 0.000000 9 C 3.258778 1.582803 2.204231 0.000000 10 H 3.488512 2.270470 2.486073 1.088548 0.000000 11 O 4.512414 2.306671 2.748140 1.436502 2.092494 12 C 4.529911 2.408726 3.173162 2.142883 3.150671 13 H 5.568992 3.380499 4.011798 3.150820 4.079666 14 C 4.309656 2.895350 3.899758 2.276870 3.245053 15 H 4.987194 3.837431 4.879534 3.344935 4.286775 16 C 3.519779 2.514539 3.457442 1.523002 2.253391 17 H 3.518091 3.249487 4.151157 2.325321 2.715675 18 C 2.907794 3.754871 4.447719 4.794131 5.545582 19 C 4.108328 4.739039 5.575280 5.542568 6.388052 20 C 5.066053 6.046853 6.829211 6.859057 7.648486 21 C 5.109621 6.510991 7.141954 7.461868 8.135551 22 C 4.202482 5.829556 6.298075 6.918279 7.486612 23 C 2.977060 4.458186 4.906936 5.619415 6.196407 24 H 2.550431 4.189712 4.414018 5.450087 5.891812 25 H 4.704124 6.528634 6.866681 7.660045 8.130868 26 H 6.098702 7.590758 8.208223 8.521768 9.175770 27 H 6.033651 6.872236 7.719005 7.565169 8.395922 28 H 4.556658 4.706575 5.648425 5.315187 6.251307 29 H 4.354443 2.222325 2.434838 3.176781 4.017282 11 12 13 14 15 11 O 0.000000 12 C 1.436206 0.000000 13 H 2.092326 1.088562 0.000000 14 C 2.302888 1.523006 2.253852 0.000000 15 H 3.316023 2.325614 2.715994 1.083345 0.000000 16 C 2.303500 2.277018 3.245901 1.336952 2.186274 17 H 3.317157 3.344926 4.287907 2.186482 2.697662 18 C 5.585618 4.798951 5.552989 4.452636 4.579747 19 C 6.203466 5.200313 5.814058 4.617678 4.409433 20 C 7.582467 6.588643 7.181323 5.936435 5.638046 21 C 8.322542 7.469604 8.148599 6.902927 6.754450 22 C 7.866868 7.189962 7.958477 6.786626 6.859486 23 C 6.551553 5.948219 6.754860 5.677192 5.901106 24 H 6.433924 6.033610 6.889198 5.932066 6.334610 25 H 8.668092 8.089961 8.887676 7.736169 7.872218 26 H 9.396543 8.530023 9.189922 7.917999 7.709120 27 H 8.204284 7.119093 7.616928 6.369798 5.896507 28 H 5.793962 4.652627 5.148163 3.990235 3.596746 29 H 2.754132 2.206173 2.487170 3.457392 4.151188 16 17 18 19 20 16 C 0.000000 17 H 1.083316 0.000000 18 C 4.448144 4.568407 0.000000 19 C 4.858555 4.901723 1.398787 0.000000 20 C 6.123377 6.025744 2.413150 1.394149 0.000000 21 C 6.896471 6.738683 2.791209 2.421505 1.395637 22 C 6.606824 6.493030 2.413288 2.793069 2.413307 23 C 5.462934 5.475205 1.398839 2.426950 2.792781 24 H 5.567313 5.624419 2.154808 3.406793 3.875791 25 H 7.456868 7.305542 3.395367 3.879442 3.400304 26 H 7.911231 7.692694 3.877655 3.405461 2.156851 27 H 6.681810 6.554351 3.395278 2.146854 1.086422 28 H 4.475839 4.605930 2.154655 1.082811 2.155806 29 H 3.899974 4.877618 4.445651 5.179064 6.511249 21 22 23 24 25 21 C 0.000000 22 C 1.395686 0.000000 23 C 2.421308 1.394046 0.000000 24 H 3.404420 2.155827 1.083032 0.000000 25 H 2.157239 1.086387 2.146767 2.475937 0.000000 26 H 1.086445 2.156913 3.405307 4.302003 2.488151 27 H 2.157127 3.400283 3.879188 4.962193 4.301865 28 H 3.404396 3.875852 3.406639 4.298849 4.962220 29 H 7.142454 6.626408 5.321149 5.198283 7.397463 26 27 28 29 26 H 0.000000 27 H 2.487942 0.000000 28 H 4.301936 2.476004 0.000000 29 H 8.209144 7.212551 4.932384 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828907 -0.440309 -1.098981 2 6 0 0.403713 -0.936258 -0.933320 3 8 0 -0.007216 -2.052061 -1.168504 4 7 0 -0.376699 0.131769 -0.439905 5 6 0 0.376184 1.308230 -0.231398 6 8 0 -0.063750 2.351493 0.200901 7 6 0 1.811747 1.025772 -0.635510 8 1 0 2.131935 1.740440 -1.397378 9 6 0 2.876078 0.985768 0.535329 10 1 0 3.355024 1.937585 0.758022 11 8 0 3.812405 0.052461 -0.026604 12 6 0 2.903906 -1.056536 -0.112875 13 1 0 3.407420 -1.950224 -0.477238 14 6 0 2.299606 -1.085485 1.284813 15 1 0 1.887768 -1.960080 1.773803 16 6 0 2.281051 0.188848 1.688758 17 1 0 1.848128 0.611702 2.587282 18 6 0 -1.772058 0.022701 -0.136259 19 6 0 -2.256114 -1.107232 0.531233 20 6 0 -3.617107 -1.206502 0.816709 21 6 0 -4.493100 -0.183624 0.450432 22 6 0 -4.001723 0.943029 -0.210735 23 6 0 -2.644644 1.049692 -0.511271 24 1 0 -2.262030 1.925803 -1.020186 25 1 0 -4.675747 1.744733 -0.499177 26 1 0 -5.552302 -0.264224 0.678377 27 1 0 -3.990646 -2.087974 1.330312 28 1 0 -1.576983 -1.903175 0.810042 29 1 0 2.154139 -0.580688 -2.132434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0510994 0.2996840 0.2712662 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1301.0302272261 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000286 -0.000057 0.000025 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -820.508280804 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052368 0.000000627 -0.000017648 2 6 0.000039553 -0.000008196 0.000007358 3 8 -0.000005749 -0.000001057 0.000011453 4 7 -0.000016355 0.000001142 0.000033559 5 6 -0.000033632 0.000020188 -0.000007965 6 8 0.000000328 -0.000003243 0.000009465 7 6 0.000055643 -0.000002991 -0.000010154 8 1 0.000003981 -0.000019193 -0.000002470 9 6 0.000046951 0.000035376 0.000061038 10 1 0.000012184 -0.000006192 -0.000007381 11 8 0.000044459 -0.000049263 -0.000125627 12 6 -0.000089607 0.000014310 0.000047665 13 1 -0.000005879 -0.000001051 -0.000009948 14 6 0.000011562 0.000022177 -0.000022563 15 1 -0.000006493 0.000009000 0.000007312 16 6 -0.000017304 -0.000007244 0.000034823 17 1 0.000001683 0.000005334 0.000013729 18 6 0.000011845 -0.000001851 -0.000027972 19 6 -0.000004773 -0.000008594 -0.000008552 20 6 -0.000005617 -0.000000859 0.000011453 21 6 0.000002829 0.000003454 -0.000001209 22 6 -0.000003332 -0.000002180 0.000003913 23 6 0.000005062 0.000006921 0.000001182 24 1 -0.000004490 -0.000004853 -0.000000501 25 1 -0.000002850 -0.000003614 -0.000000817 26 1 -0.000002037 0.000000301 0.000002997 27 1 0.000001981 0.000004296 0.000000507 28 1 0.000002481 0.000005117 0.000001972 29 1 0.000009946 -0.000007858 -0.000005618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125627 RMS 0.000025066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051134 RMS 0.000011060 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.30D-07 DEPred=-3.93D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.94D-03 DXMaxT set to 2.13D-01 ITU= 0 1 0 1 -1 1 0 Eigenvalues --- 0.00511 0.00565 0.01086 0.01178 0.01482 Eigenvalues --- 0.01682 0.01833 0.01912 0.02086 0.02195 Eigenvalues --- 0.02208 0.02209 0.02211 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02917 0.03359 0.03485 Eigenvalues --- 0.04187 0.04447 0.04845 0.05374 0.05509 Eigenvalues --- 0.05872 0.06856 0.07479 0.07550 0.07949 Eigenvalues --- 0.13128 0.13287 0.14081 0.15482 0.15742 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16088 Eigenvalues --- 0.16630 0.21086 0.21716 0.22004 0.22045 Eigenvalues --- 0.23340 0.24637 0.24990 0.25000 0.25042 Eigenvalues --- 0.25245 0.26034 0.27058 0.29486 0.29640 Eigenvalues --- 0.31119 0.33356 0.33593 0.34917 0.35072 Eigenvalues --- 0.35417 0.35466 0.35602 0.35613 0.35691 Eigenvalues --- 0.35865 0.35905 0.35982 0.36289 0.40150 Eigenvalues --- 0.40657 0.42539 0.42815 0.43270 0.47006 Eigenvalues --- 0.47152 0.47234 0.50013 0.54383 0.97386 Eigenvalues --- 1.01976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.45657463D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91731 0.20617 -0.05452 -0.11095 0.01603 RFO-DIIS coefs: 0.02595 Iteration 1 RMS(Cart)= 0.00019519 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86877 0.00003 -0.00016 0.00022 0.00006 2.86882 R2 2.90581 -0.00004 -0.00013 0.00000 -0.00013 2.90569 R3 2.99256 0.00001 0.00002 0.00002 0.00003 2.99259 R4 2.06448 0.00001 -0.00009 0.00012 0.00003 2.06451 R5 2.29054 0.00000 -0.00012 0.00010 -0.00003 2.29051 R6 2.66792 0.00001 -0.00001 0.00005 0.00004 2.66796 R7 2.66871 0.00001 0.00000 0.00003 0.00003 2.66874 R8 2.70642 -0.00002 0.00002 -0.00007 -0.00005 2.70636 R9 2.29025 0.00000 -0.00012 0.00009 -0.00003 2.29023 R10 2.86836 0.00003 -0.00017 0.00023 0.00006 2.86842 R11 2.06466 0.00002 -0.00008 0.00011 0.00003 2.06469 R12 2.99106 0.00000 0.00001 -0.00002 -0.00001 2.99106 R13 2.05706 -0.00000 -0.00010 0.00009 -0.00001 2.05705 R14 2.71460 0.00002 0.00001 0.00008 0.00010 2.71469 R15 2.87806 0.00002 -0.00002 0.00004 0.00002 2.87808 R16 2.71404 0.00002 0.00002 0.00005 0.00007 2.71411 R17 2.05708 -0.00000 -0.00011 0.00010 -0.00001 2.05707 R18 2.87806 0.00001 -0.00003 0.00002 -0.00001 2.87805 R19 2.04723 0.00001 -0.00005 0.00007 0.00001 2.04724 R20 2.52647 -0.00002 -0.00018 0.00015 -0.00003 2.52644 R21 2.04717 0.00001 -0.00006 0.00007 0.00001 2.04718 R22 2.64332 0.00000 -0.00006 0.00004 -0.00001 2.64331 R23 2.64342 0.00001 -0.00005 0.00004 -0.00001 2.64342 R24 2.63456 0.00001 -0.00006 0.00008 0.00002 2.63458 R25 2.04622 0.00000 -0.00007 0.00009 0.00002 2.04624 R26 2.63737 -0.00000 -0.00006 0.00007 0.00000 2.63737 R27 2.05304 0.00000 -0.00005 0.00006 0.00001 2.05305 R28 2.63746 0.00000 -0.00006 0.00008 0.00001 2.63748 R29 2.05308 0.00000 -0.00006 0.00006 0.00000 2.05309 R30 2.63437 0.00001 -0.00006 0.00007 0.00001 2.63438 R31 2.05297 0.00000 -0.00005 0.00006 0.00001 2.05298 R32 2.04663 0.00001 -0.00007 0.00009 0.00002 2.04666 A1 1.84223 0.00001 0.00002 0.00002 0.00004 1.84227 A2 2.02887 0.00000 0.00012 0.00002 0.00014 2.02900 A3 1.91850 -0.00001 -0.00012 0.00005 -0.00007 1.91843 A4 1.76287 -0.00001 -0.00004 0.00001 -0.00002 1.76285 A5 1.99430 0.00000 0.00005 -0.00003 0.00002 1.99432 A6 1.91449 0.00000 -0.00001 -0.00007 -0.00009 1.91440 A7 2.21160 0.00002 -0.00018 0.00026 0.00008 2.21168 A8 1.88593 -0.00001 0.00003 -0.00007 -0.00004 1.88590 A9 2.18561 -0.00001 0.00014 -0.00019 -0.00004 2.18557 A10 1.96829 -0.00000 -0.00009 0.00010 0.00001 1.96830 A11 2.15923 -0.00000 0.00005 -0.00006 -0.00001 2.15921 A12 2.15502 0.00000 0.00004 -0.00004 0.00001 2.15503 A13 2.18493 -0.00001 0.00016 -0.00019 -0.00003 2.18490 A14 1.88586 -0.00000 0.00003 -0.00006 -0.00003 1.88583 A15 2.21238 0.00001 -0.00019 0.00025 0.00006 2.21244 A16 1.84234 0.00001 0.00001 0.00001 0.00002 1.84237 A17 1.99348 -0.00000 0.00005 -0.00005 -0.00001 1.99347 A18 1.76334 -0.00000 -0.00003 0.00000 -0.00003 1.76331 A19 1.91888 -0.00000 -0.00003 0.00003 -0.00000 1.91888 A20 2.03056 -0.00001 0.00001 -0.00009 -0.00008 2.03048 A21 1.91271 0.00001 0.00000 0.00008 0.00008 1.91279 A22 2.00986 -0.00001 -0.00003 -0.00001 -0.00005 2.00982 A23 1.73691 0.00001 0.00002 -0.00002 0.00001 1.73692 A24 1.88676 -0.00000 -0.00003 -0.00003 -0.00007 1.88669 A25 1.94050 -0.00003 -0.00005 -0.00006 -0.00011 1.94039 A26 2.06519 0.00000 -0.00003 0.00005 0.00002 2.06521 A27 1.78334 0.00003 0.00015 0.00007 0.00022 1.78356 A28 1.68391 -0.00005 -0.00020 -0.00003 -0.00022 1.68368 A29 1.73791 0.00001 0.00003 -0.00004 -0.00001 1.73790 A30 2.00980 -0.00000 -0.00003 -0.00002 -0.00005 2.00974 A31 1.88548 0.00000 0.00004 0.00012 0.00016 1.88563 A32 1.94062 -0.00003 -0.00006 -0.00008 -0.00014 1.94048 A33 1.78293 0.00003 0.00012 -0.00001 0.00011 1.78304 A34 2.06588 -0.00001 -0.00006 0.00002 -0.00004 2.06584 A35 2.19003 0.00001 0.00006 -0.00001 0.00006 2.19009 A36 1.83865 -0.00000 -0.00003 -0.00001 -0.00004 1.83861 A37 2.24958 -0.00001 -0.00003 -0.00001 -0.00004 2.24953 A38 1.83849 -0.00001 -0.00001 -0.00003 -0.00005 1.83844 A39 2.18957 0.00002 0.00007 0.00003 0.00009 2.18967 A40 2.25003 -0.00001 -0.00004 0.00001 -0.00003 2.25000 A41 2.09422 0.00000 0.00003 -0.00001 0.00001 2.09423 A42 2.08864 0.00000 0.00002 -0.00001 0.00001 2.08865 A43 2.10032 -0.00001 -0.00005 0.00003 -0.00002 2.10030 A44 2.08640 0.00000 0.00002 -0.00000 0.00002 2.08641 A45 2.09395 0.00000 0.00006 -0.00004 0.00003 2.09398 A46 2.10274 -0.00001 -0.00008 0.00004 -0.00004 2.10270 A47 2.10228 -0.00000 0.00003 -0.00003 -0.00000 2.10228 A48 2.08314 -0.00000 -0.00003 0.00001 -0.00002 2.08312 A49 2.09776 0.00000 0.00000 0.00002 0.00002 2.09778 A50 2.08861 -0.00000 -0.00005 0.00003 -0.00001 2.08860 A51 2.09727 0.00000 0.00002 -0.00002 0.00001 2.09728 A52 2.09730 0.00000 0.00002 -0.00002 0.00000 2.09731 A53 2.10206 -0.00000 0.00002 -0.00003 -0.00000 2.10206 A54 2.09792 0.00000 0.00001 0.00002 0.00002 2.09794 A55 2.08320 -0.00000 -0.00003 0.00001 -0.00002 2.08318 A56 2.08665 0.00001 0.00002 -0.00000 0.00002 2.08667 A57 2.09382 0.00000 0.00006 -0.00003 0.00003 2.09385 A58 2.10263 -0.00001 -0.00008 0.00003 -0.00004 2.10258 D1 -3.12045 -0.00000 -0.00014 -0.00008 -0.00021 -3.12067 D2 0.01199 -0.00000 -0.00004 -0.00012 -0.00016 0.01183 D3 -1.18337 -0.00000 -0.00012 -0.00004 -0.00015 -1.18353 D4 1.94907 -0.00001 -0.00002 -0.00008 -0.00010 1.94897 D5 1.00407 -0.00000 -0.00014 -0.00008 -0.00022 1.00384 D6 -2.14668 -0.00001 -0.00004 -0.00013 -0.00017 -2.14684 D7 -0.00505 0.00001 0.00012 0.00014 0.00025 -0.00479 D8 -2.11507 0.00000 0.00012 0.00012 0.00024 -2.11483 D9 2.11678 -0.00000 0.00012 0.00005 0.00016 2.11694 D10 -2.12474 0.00000 -0.00001 0.00010 0.00009 -2.12465 D11 2.04843 0.00000 -0.00000 0.00008 0.00008 2.04851 D12 -0.00291 -0.00000 -0.00001 0.00001 0.00000 -0.00291 D13 2.10491 0.00000 0.00001 0.00020 0.00021 2.10511 D14 -0.00511 0.00000 0.00002 0.00018 0.00019 -0.00492 D15 -2.05645 -0.00000 0.00001 0.00010 0.00012 -2.05634 D16 -2.61819 -0.00003 -0.00016 -0.00008 -0.00024 -2.61843 D17 1.58879 -0.00000 -0.00009 0.00004 -0.00004 1.58875 D18 -0.76418 0.00001 -0.00000 -0.00008 -0.00008 -0.76426 D19 -0.63543 -0.00002 -0.00011 -0.00004 -0.00015 -0.63558 D20 -2.71163 0.00000 -0.00004 0.00009 0.00005 -2.71158 D21 1.21859 0.00001 0.00004 -0.00004 0.00001 1.21860 D22 1.47552 -0.00003 -0.00008 -0.00010 -0.00018 1.47534 D23 -0.60069 0.00000 -0.00001 0.00003 0.00002 -0.60067 D24 -2.95365 0.00001 0.00007 -0.00009 -0.00002 -2.95367 D25 -0.01520 -0.00000 -0.00006 0.00005 -0.00000 -0.01520 D26 -3.11936 -0.00000 -0.00009 -0.00001 -0.00010 -3.11945 D27 3.11742 -0.00000 0.00004 0.00001 0.00005 3.11747 D28 0.01326 -0.00000 0.00000 -0.00005 -0.00005 0.01321 D29 -3.12523 -0.00000 0.00007 0.00002 0.00008 -3.12515 D30 0.01185 0.00000 0.00014 0.00004 0.00017 0.01203 D31 -0.02097 -0.00000 0.00010 0.00008 0.00018 -0.02079 D32 3.11612 0.00001 0.00017 0.00010 0.00027 3.11638 D33 0.74319 -0.00000 0.00013 0.00001 0.00014 0.74333 D34 -2.39758 -0.00000 0.00017 -0.00002 0.00015 -2.39743 D35 -2.35702 -0.00000 0.00010 -0.00007 0.00004 -2.35699 D36 0.78540 -0.00000 0.00013 -0.00009 0.00004 0.78544 D37 -0.00355 -0.00001 -0.00015 -0.00011 -0.00026 -0.00381 D38 2.15441 -0.00000 -0.00011 -0.00014 -0.00025 2.15415 D39 -1.94210 -0.00001 -0.00013 -0.00008 -0.00020 -1.94230 D40 3.13344 0.00000 -0.00008 -0.00009 -0.00017 3.13327 D41 -0.99179 0.00000 -0.00004 -0.00012 -0.00016 -0.99195 D42 1.19489 0.00000 -0.00005 -0.00005 -0.00011 1.19479 D43 2.71575 -0.00000 0.00006 -0.00007 -0.00001 2.71574 D44 0.64028 0.00003 0.00013 0.00001 0.00014 0.64042 D45 -1.21415 -0.00001 -0.00004 -0.00005 -0.00009 -1.21423 D46 -1.58352 0.00000 0.00006 -0.00009 -0.00003 -1.58355 D47 2.62420 0.00003 0.00013 -0.00001 0.00012 2.62432 D48 0.76977 -0.00001 -0.00004 -0.00007 -0.00011 0.76966 D49 0.60628 -0.00000 0.00003 -0.00005 -0.00002 0.60626 D50 -1.46918 0.00003 0.00009 0.00004 0.00013 -1.46905 D51 2.95957 -0.00001 -0.00007 -0.00002 -0.00010 2.95948 D52 -1.07180 -0.00001 -0.00011 -0.00004 -0.00015 -1.07194 D53 3.08525 0.00000 -0.00006 0.00001 -0.00005 3.08520 D54 0.86566 -0.00001 -0.00009 -0.00006 -0.00015 0.86551 D55 1.26922 0.00002 0.00014 0.00023 0.00037 1.26959 D56 -1.77198 0.00001 0.00001 0.00017 0.00019 -1.77179 D57 -2.68954 0.00000 0.00003 0.00022 0.00025 -2.68929 D58 0.55245 0.00000 -0.00009 0.00016 0.00007 0.55252 D59 -0.55273 -0.00000 0.00006 0.00023 0.00029 -0.55244 D60 2.68926 -0.00001 -0.00006 0.00018 0.00012 2.68938 D61 1.06992 0.00001 0.00010 0.00003 0.00013 1.07005 D62 -3.08659 0.00000 0.00005 -0.00005 0.00000 -3.08659 D63 -0.86637 -0.00000 0.00002 -0.00008 -0.00006 -0.86643 D64 1.77564 -0.00001 0.00003 -0.00002 0.00002 1.77566 D65 -1.26724 0.00000 0.00004 0.00026 0.00030 -1.26694 D66 -2.68506 0.00001 0.00012 -0.00003 0.00009 -2.68496 D67 0.55525 0.00003 0.00013 0.00025 0.00038 0.55563 D68 -0.54801 -0.00000 0.00010 -0.00013 -0.00002 -0.54803 D69 2.69230 0.00001 0.00011 0.00015 0.00026 2.69256 D70 -0.00141 -0.00001 -0.00011 -0.00028 -0.00039 -0.00180 D71 3.03506 -0.00001 0.00002 -0.00022 -0.00020 3.03486 D72 -3.03971 -0.00000 -0.00011 0.00001 -0.00010 -3.03981 D73 -0.00324 0.00000 0.00003 0.00007 0.00009 -0.00315 D74 -3.13650 0.00000 -0.00001 0.00002 0.00001 -3.13649 D75 -0.00978 0.00000 -0.00005 0.00005 0.00001 -0.00977 D76 0.00426 -0.00000 -0.00004 0.00005 0.00001 0.00426 D77 3.13098 0.00000 -0.00008 0.00008 -0.00000 3.13098 D78 -3.13803 -0.00000 -0.00002 0.00001 -0.00002 -3.13805 D79 -0.01012 -0.00000 -0.00004 0.00002 -0.00002 -0.01014 D80 0.00439 -0.00000 0.00001 -0.00002 -0.00001 0.00438 D81 3.13230 0.00000 -0.00001 -0.00000 -0.00001 3.13229 D82 -0.00867 0.00000 0.00004 -0.00004 -0.00000 -0.00867 D83 3.13565 0.00000 0.00005 -0.00003 0.00001 3.13566 D84 -3.13532 -0.00000 0.00008 -0.00007 0.00001 -3.13531 D85 0.00900 -0.00000 0.00008 -0.00006 0.00002 0.00902 D86 0.00439 -0.00000 -0.00001 0.00001 -0.00000 0.00439 D87 -3.13776 -0.00000 -0.00001 0.00002 0.00000 -3.13776 D88 -3.13995 -0.00000 -0.00002 -0.00000 -0.00002 -3.13997 D89 0.00109 -0.00000 -0.00002 0.00001 -0.00001 0.00107 D90 0.00439 -0.00000 -0.00003 0.00002 -0.00000 0.00439 D91 -3.14079 -0.00000 -0.00004 0.00002 -0.00002 -3.14081 D92 -3.13665 -0.00000 -0.00002 0.00001 -0.00001 -3.13665 D93 0.00136 -0.00000 -0.00003 0.00001 -0.00002 0.00134 D94 -0.00874 0.00000 0.00002 -0.00002 0.00001 -0.00873 D95 -3.13658 0.00000 0.00004 -0.00003 0.00001 -3.13657 D96 3.13641 0.00000 0.00004 -0.00002 0.00002 3.13643 D97 0.00857 0.00000 0.00006 -0.00003 0.00002 0.00859 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-7.213163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5377 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5836 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2121 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4118 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4122 -DE/DX = 0.0 ! ! R8 R(4,18) 1.4322 -DE/DX = 0.0 ! ! R9 R(5,6) 1.2119 -DE/DX = 0.0 ! ! R10 R(5,7) 1.5179 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5828 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4365 -DE/DX = 0.0 ! ! R15 R(9,16) 1.523 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4362 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R18 R(12,14) 1.523 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R20 R(14,16) 1.337 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0833 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3988 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3988 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3941 -DE/DX = 0.0 ! ! R25 R(19,28) 1.0828 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0864 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3957 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0864 -DE/DX = 0.0 ! ! R30 R(22,23) 1.394 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0864 -DE/DX = 0.0 ! ! R32 R(23,24) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.5519 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2455 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.9217 -DE/DX = 0.0 ! ! A4 A(7,1,12) 101.0052 -DE/DX = 0.0 ! ! A5 A(7,1,29) 114.265 -DE/DX = 0.0 ! ! A6 A(12,1,29) 109.6921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.7155 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.0561 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.2262 -DE/DX = 0.0 ! ! A10 A(2,4,5) 112.7749 -DE/DX = 0.0 ! ! A11 A(2,4,18) 123.7145 -DE/DX = 0.0 ! ! A12 A(5,4,18) 123.4737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.1873 -DE/DX = 0.0 ! ! A14 A(4,5,7) 108.052 -DE/DX = 0.0 ! ! A15 A(6,5,7) 126.7601 -DE/DX = 0.0 ! ! A16 A(1,7,5) 105.5585 -DE/DX = 0.0 ! ! A17 A(1,7,8) 114.2178 -DE/DX = 0.0 ! ! A18 A(1,7,9) 101.032 -DE/DX = 0.0 ! ! A19 A(5,7,8) 109.9436 -DE/DX = 0.0 ! ! A20 A(5,7,9) 116.3423 -DE/DX = 0.0 ! ! A21 A(8,7,9) 109.5903 -DE/DX = 0.0 ! ! A22 A(7,9,10) 115.1566 -DE/DX = 0.0 ! ! A23 A(7,9,11) 99.5178 -DE/DX = 0.0 ! ! A24 A(7,9,16) 108.1033 -DE/DX = 0.0 ! ! A25 A(10,9,11) 111.1825 -DE/DX = 0.0 ! ! A26 A(10,9,16) 118.3265 -DE/DX = 0.0 ! ! A27 A(11,9,16) 102.1781 -DE/DX = 0.0 ! ! A28 A(9,11,12) 96.4807 -DE/DX = -0.0001 ! ! A29 A(1,12,11) 99.575 -DE/DX = 0.0 ! ! A30 A(1,12,13) 115.1529 -DE/DX = 0.0 ! ! A31 A(1,12,14) 108.0298 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.1892 -DE/DX = 0.0 ! ! A33 A(11,12,14) 102.1542 -DE/DX = 0.0 ! ! A34 A(13,12,14) 118.3661 -DE/DX = 0.0 ! ! A35 A(12,14,15) 125.4796 -DE/DX = 0.0 ! ! A36 A(12,14,16) 105.3471 -DE/DX = 0.0 ! ! A37 A(15,14,16) 128.8913 -DE/DX = 0.0 ! ! A38 A(9,16,14) 105.3375 -DE/DX = 0.0 ! ! A39 A(9,16,17) 125.4533 -DE/DX = 0.0 ! ! A40 A(14,16,17) 128.9172 -DE/DX = 0.0 ! ! A41 A(4,18,19) 119.9901 -DE/DX = 0.0 ! ! A42 A(4,18,23) 119.6702 -DE/DX = 0.0 ! ! A43 A(19,18,23) 120.3397 -DE/DX = 0.0 ! ! A44 A(18,19,20) 119.5417 -DE/DX = 0.0 ! ! A45 A(18,19,28) 119.9745 -DE/DX = 0.0 ! ! A46 A(20,19,28) 120.4782 -DE/DX = 0.0 ! ! A47 A(19,20,21) 120.4517 -DE/DX = 0.0 ! ! A48 A(19,20,27) 119.3553 -DE/DX = 0.0 ! ! A49 A(21,20,27) 120.1929 -DE/DX = 0.0 ! ! A50 A(20,21,22) 119.6684 -DE/DX = 0.0 ! ! A51 A(20,21,26) 120.165 -DE/DX = 0.0 ! ! A52 A(22,21,26) 120.1666 -DE/DX = 0.0 ! ! A53 A(21,22,23) 120.4393 -DE/DX = 0.0 ! ! A54 A(21,22,25) 120.202 -DE/DX = 0.0 ! ! A55 A(23,22,25) 119.3584 -DE/DX = 0.0 ! ! A56 A(18,23,22) 119.5565 -DE/DX = 0.0 ! ! A57 A(18,23,24) 119.9673 -DE/DX = 0.0 ! ! A58 A(22,23,24) 120.4715 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.7887 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 0.687 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -67.8024 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 111.6734 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 57.5288 -DE/DX = 0.0 ! ! D6 D(29,1,2,4) -122.9954 -DE/DX = 0.0 ! ! D7 D(2,1,7,5) -0.2892 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -121.1844 -DE/DX = 0.0 ! ! D9 D(2,1,7,9) 121.2825 -DE/DX = 0.0 ! ! D10 D(12,1,7,5) -121.7386 -DE/DX = 0.0 ! ! D11 D(12,1,7,8) 117.3662 -DE/DX = 0.0 ! ! D12 D(12,1,7,9) -0.1669 -DE/DX = 0.0 ! ! D13 D(29,1,7,5) 120.6022 -DE/DX = 0.0 ! ! D14 D(29,1,7,8) -0.293 -DE/DX = 0.0 ! ! D15 D(29,1,7,9) -117.8261 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) -150.0115 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 91.0308 -DE/DX = 0.0 ! ! D18 D(2,1,12,14) -43.784 -DE/DX = 0.0 ! ! D19 D(7,1,12,11) -36.4073 -DE/DX = 0.0 ! ! D20 D(7,1,12,13) -155.3651 -DE/DX = 0.0 ! ! D21 D(7,1,12,14) 69.8201 -DE/DX = 0.0 ! ! D22 D(29,1,12,11) 84.541 -DE/DX = 0.0 ! ! D23 D(29,1,12,13) -34.4168 -DE/DX = 0.0 ! ! D24 D(29,1,12,14) -169.2316 -DE/DX = 0.0 ! ! D25 D(1,2,4,5) -0.8707 -DE/DX = 0.0 ! ! D26 D(1,2,4,18) -178.7259 -DE/DX = 0.0 ! ! D27 D(3,2,4,5) 178.6148 -DE/DX = 0.0 ! ! D28 D(3,2,4,18) 0.7597 -DE/DX = 0.0 ! ! D29 D(2,4,5,6) -179.0624 -DE/DX = 0.0 ! ! D30 D(2,4,5,7) 0.6791 -DE/DX = 0.0 ! ! D31 D(18,4,5,6) -1.2012 -DE/DX = 0.0 ! ! D32 D(18,4,5,7) 178.5403 -DE/DX = 0.0 ! ! D33 D(2,4,18,19) 42.5815 -DE/DX = 0.0 ! ! D34 D(2,4,18,23) -137.3711 -DE/DX = 0.0 ! ! D35 D(5,4,18,19) -135.0475 -DE/DX = 0.0 ! ! D36 D(5,4,18,23) 44.9999 -DE/DX = 0.0 ! ! D37 D(4,5,7,1) -0.2035 -DE/DX = 0.0 ! ! D38 D(4,5,7,8) 123.4385 -DE/DX = 0.0 ! ! D39 D(4,5,7,9) -111.2739 -DE/DX = 0.0 ! ! D40 D(6,5,7,1) 179.5328 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -56.8251 -DE/DX = 0.0 ! ! D42 D(6,5,7,9) 68.4624 -DE/DX = 0.0 ! ! D43 D(1,7,9,10) 155.6009 -DE/DX = 0.0 ! ! D44 D(1,7,9,11) 36.6856 -DE/DX = 0.0 ! ! D45 D(1,7,9,16) -69.5655 -DE/DX = 0.0 ! ! D46 D(5,7,9,10) -90.7289 -DE/DX = 0.0 ! ! D47 D(5,7,9,11) 150.3558 -DE/DX = 0.0 ! ! D48 D(5,7,9,16) 44.1048 -DE/DX = 0.0 ! ! D49 D(8,7,9,10) 34.7375 -DE/DX = 0.0 ! ! D50 D(8,7,9,11) -84.1778 -DE/DX = 0.0 ! ! D51 D(8,7,9,16) 169.5711 -DE/DX = 0.0 ! ! D52 D(7,9,11,12) -61.4095 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 176.7719 -DE/DX = 0.0 ! ! D54 D(16,9,11,12) 49.5989 -DE/DX = 0.0 ! ! D55 D(7,9,16,14) 72.721 -DE/DX = 0.0 ! ! D56 D(7,9,16,17) -101.5267 -DE/DX = 0.0 ! ! D57 D(10,9,16,14) -154.0992 -DE/DX = 0.0 ! ! D58 D(10,9,16,17) 31.6531 -DE/DX = 0.0 ! ! D59 D(11,9,16,14) -31.669 -DE/DX = 0.0 ! ! D60 D(11,9,16,17) 154.0833 -DE/DX = 0.0 ! ! D61 D(9,11,12,1) 61.3019 -DE/DX = 0.0 ! ! D62 D(9,11,12,13) -176.8487 -DE/DX = 0.0 ! ! D63 D(9,11,12,14) -49.6395 -DE/DX = 0.0 ! ! D64 D(1,12,14,15) 101.7368 -DE/DX = 0.0 ! ! D65 D(1,12,14,16) -72.6074 -DE/DX = 0.0 ! ! D66 D(11,12,14,15) -153.8424 -DE/DX = 0.0 ! ! D67 D(11,12,14,16) 31.8134 -DE/DX = 0.0 ! ! D68 D(13,12,14,15) -31.3984 -DE/DX = 0.0 ! ! D69 D(13,12,14,16) 154.2573 -DE/DX = 0.0 ! ! D70 D(12,14,16,9) -0.0806 -DE/DX = 0.0 ! ! D71 D(12,14,16,17) 173.896 -DE/DX = 0.0 ! ! D72 D(15,14,16,9) -174.1625 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.1858 -DE/DX = 0.0 ! ! D74 D(4,18,19,20) -179.7083 -DE/DX = 0.0 ! ! D75 D(4,18,19,28) -0.5601 -DE/DX = 0.0 ! ! D76 D(23,18,19,20) 0.2439 -DE/DX = 0.0 ! ! D77 D(23,18,19,28) 179.3921 -DE/DX = 0.0 ! ! D78 D(4,18,23,22) -179.796 -DE/DX = 0.0 ! ! D79 D(4,18,23,24) -0.5798 -DE/DX = 0.0 ! ! D80 D(19,18,23,22) 0.2516 -DE/DX = 0.0 ! ! D81 D(19,18,23,24) 179.4678 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) -0.4967 -DE/DX = 0.0 ! ! D83 D(18,19,20,27) 179.6593 -DE/DX = 0.0 ! ! D84 D(28,19,20,21) -179.6405 -DE/DX = 0.0 ! ! D85 D(28,19,20,27) 0.5155 -DE/DX = 0.0 ! ! D86 D(19,20,21,22) 0.2513 -DE/DX = 0.0 ! ! D87 D(19,20,21,26) -179.7806 -DE/DX = 0.0 ! ! D88 D(27,20,21,22) -179.9059 -DE/DX = 0.0 ! ! D89 D(27,20,21,26) 0.0622 -DE/DX = 0.0 ! ! D90 D(20,21,22,23) 0.2515 -DE/DX = 0.0 ! ! D91 D(20,21,22,25) -179.954 -DE/DX = 0.0 ! ! D92 D(26,21,22,23) -179.7166 -DE/DX = 0.0 ! ! D93 D(26,21,22,25) 0.0779 -DE/DX = 0.0 ! ! D94 D(21,22,23,18) -0.5005 -DE/DX = 0.0 ! ! D95 D(21,22,23,24) -179.7128 -DE/DX = 0.0 ! ! D96 D(25,22,23,18) 179.7032 -DE/DX = 0.0 ! ! D97 D(25,22,23,24) 0.491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027994 0.016886 0.000429 2 6 0 0.022667 0.027485 1.518469 3 8 0 0.991153 0.066779 2.246261 4 7 0 -1.320680 -0.004477 1.951576 5 6 0 -2.240432 -0.016244 0.879996 6 8 0 -3.446849 -0.026712 0.995201 7 6 0 -1.451796 -0.006880 -0.416883 8 1 0 -1.731043 -0.867663 -1.029083 9 6 0 -1.542972 1.313590 -1.284817 10 1 0 -2.341921 1.327211 -2.024028 11 8 0 -0.252951 1.272859 -1.915473 12 6 0 0.520418 1.345123 -0.707432 13 1 0 1.586341 1.385900 -0.924486 14 6 0 -0.117359 2.526674 0.011405 15 1 0 0.377067 3.164177 0.734433 16 6 0 -1.404991 2.506274 -0.347799 17 1 0 -2.221534 3.120937 0.011395 18 6 0 -1.712712 0.021543 3.328804 19 6 0 -1.073571 0.888321 4.221441 20 6 0 -1.458487 0.901585 5.561334 21 6 0 -2.480947 0.065277 6.011853 22 6 0 -3.117414 -0.793100 5.114057 23 6 0 -2.734799 -0.823434 3.773888 24 1 0 -3.231456 -1.485971 3.075794 25 1 0 -3.914874 -1.447238 5.455227 26 1 0 -2.779584 0.081987 7.056315 27 1 0 -0.956234 1.572006 6.253137 28 1 0 -0.276425 1.532801 3.872607 29 1 0 0.610891 -0.832253 -0.363853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518086 0.000000 3 O 2.444161 1.212102 0.000000 4 N 2.371993 1.411801 2.331628 0.000000 5 C 2.433206 2.351845 3.509518 1.412221 0.000000 6 O 3.614692 3.509171 4.611914 2.331468 1.211950 7 C 1.537690 2.433271 3.614659 2.372087 1.517870 8 H 2.221830 3.219753 4.360207 3.130147 2.151505 9 C 2.408575 3.458858 4.521596 3.501564 2.634639 10 H 3.381105 4.453071 5.561783 4.315293 3.201332 11 O 2.308047 3.663179 4.508043 4.210190 3.664221 12 C 1.583592 2.634115 3.252699 3.504481 3.463458 13 H 2.271148 3.202873 3.485393 4.319219 4.457169 14 C 2.514018 2.921780 3.503493 3.408661 3.424664 15 H 3.250548 3.252560 3.500943 3.795280 4.121598 16 C 2.893400 3.415488 4.292061 3.405598 2.927206 17 H 3.833488 4.108182 4.964259 3.787355 3.255262 18 C 3.756083 2.507765 2.912873 1.432174 2.505310 19 C 4.448571 3.041189 2.973105 2.451619 3.653089 20 C 5.823743 4.393475 4.205633 3.724284 4.834126 21 C 6.514165 5.143929 5.122028 4.223379 5.138137 22 C 6.057958 4.843730 5.083697 3.721755 4.393162 23 C 4.751648 3.662594 4.124178 2.447703 3.044761 24 H 4.726569 3.912176 4.574886 2.666413 2.822012 25 H 6.888010 5.759957 6.054653 4.592056 5.077819 26 H 7.594225 6.206715 6.111899 5.309824 6.200584 27 H 6.517933 5.075517 4.702455 4.595818 5.748247 28 H 4.169465 2.810231 2.530016 2.672836 3.900331 29 H 1.092477 2.151347 2.786674 3.126882 3.216065 6 7 8 9 10 6 O 0.000000 7 C 2.444301 0.000000 8 H 2.783687 1.092572 0.000000 9 C 3.258778 1.582803 2.204231 0.000000 10 H 3.488512 2.270470 2.486073 1.088548 0.000000 11 O 4.512414 2.306671 2.748140 1.436502 2.092494 12 C 4.529911 2.408726 3.173162 2.142883 3.150671 13 H 5.568992 3.380499 4.011798 3.150820 4.079666 14 C 4.309656 2.895350 3.899758 2.276870 3.245053 15 H 4.987194 3.837431 4.879534 3.344935 4.286775 16 C 3.519779 2.514539 3.457442 1.523002 2.253391 17 H 3.518091 3.249487 4.151157 2.325321 2.715675 18 C 2.907794 3.754871 4.447719 4.794131 5.545582 19 C 4.108328 4.739039 5.575280 5.542568 6.388052 20 C 5.066053 6.046853 6.829211 6.859057 7.648486 21 C 5.109621 6.510991 7.141954 7.461868 8.135551 22 C 4.202482 5.829556 6.298075 6.918279 7.486612 23 C 2.977060 4.458186 4.906936 5.619415 6.196407 24 H 2.550431 4.189712 4.414018 5.450087 5.891812 25 H 4.704124 6.528634 6.866681 7.660045 8.130868 26 H 6.098702 7.590758 8.208223 8.521768 9.175770 27 H 6.033651 6.872236 7.719005 7.565169 8.395922 28 H 4.556658 4.706575 5.648425 5.315187 6.251307 29 H 4.354443 2.222325 2.434838 3.176781 4.017282 11 12 13 14 15 11 O 0.000000 12 C 1.436206 0.000000 13 H 2.092326 1.088562 0.000000 14 C 2.302888 1.523006 2.253852 0.000000 15 H 3.316023 2.325614 2.715994 1.083345 0.000000 16 C 2.303500 2.277018 3.245901 1.336952 2.186274 17 H 3.317157 3.344926 4.287907 2.186482 2.697662 18 C 5.585618 4.798951 5.552989 4.452636 4.579747 19 C 6.203466 5.200313 5.814058 4.617678 4.409433 20 C 7.582467 6.588643 7.181323 5.936435 5.638046 21 C 8.322542 7.469604 8.148599 6.902927 6.754450 22 C 7.866868 7.189962 7.958477 6.786626 6.859486 23 C 6.551553 5.948219 6.754860 5.677192 5.901106 24 H 6.433924 6.033610 6.889198 5.932066 6.334610 25 H 8.668092 8.089961 8.887676 7.736169 7.872218 26 H 9.396543 8.530023 9.189922 7.917999 7.709120 27 H 8.204284 7.119093 7.616928 6.369798 5.896507 28 H 5.793962 4.652627 5.148163 3.990235 3.596746 29 H 2.754132 2.206173 2.487170 3.457392 4.151188 16 17 18 19 20 16 C 0.000000 17 H 1.083316 0.000000 18 C 4.448144 4.568407 0.000000 19 C 4.858555 4.901723 1.398787 0.000000 20 C 6.123377 6.025744 2.413150 1.394149 0.000000 21 C 6.896471 6.738683 2.791209 2.421505 1.395637 22 C 6.606824 6.493030 2.413288 2.793069 2.413307 23 C 5.462934 5.475205 1.398839 2.426950 2.792781 24 H 5.567313 5.624419 2.154808 3.406793 3.875791 25 H 7.456868 7.305542 3.395367 3.879442 3.400304 26 H 7.911231 7.692694 3.877655 3.405461 2.156851 27 H 6.681810 6.554351 3.395278 2.146854 1.086422 28 H 4.475839 4.605930 2.154655 1.082811 2.155806 29 H 3.899974 4.877618 4.445651 5.179064 6.511249 21 22 23 24 25 21 C 0.000000 22 C 1.395686 0.000000 23 C 2.421308 1.394046 0.000000 24 H 3.404420 2.155827 1.083032 0.000000 25 H 2.157239 1.086387 2.146767 2.475937 0.000000 26 H 1.086445 2.156913 3.405307 4.302003 2.488151 27 H 2.157127 3.400283 3.879188 4.962193 4.301865 28 H 3.404396 3.875852 3.406639 4.298849 4.962220 29 H 7.142454 6.626408 5.321149 5.198283 7.397463 26 27 28 29 26 H 0.000000 27 H 2.487942 0.000000 28 H 4.301936 2.476004 0.000000 29 H 8.209144 7.212551 4.932384 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828907 -0.440309 -1.098981 2 6 0 0.403713 -0.936258 -0.933320 3 8 0 -0.007216 -2.052061 -1.168504 4 7 0 -0.376699 0.131769 -0.439905 5 6 0 0.376184 1.308230 -0.231398 6 8 0 -0.063750 2.351493 0.200901 7 6 0 1.811747 1.025772 -0.635510 8 1 0 2.131935 1.740440 -1.397378 9 6 0 2.876078 0.985768 0.535329 10 1 0 3.355024 1.937585 0.758022 11 8 0 3.812405 0.052461 -0.026604 12 6 0 2.903906 -1.056536 -0.112875 13 1 0 3.407420 -1.950224 -0.477238 14 6 0 2.299606 -1.085485 1.284813 15 1 0 1.887768 -1.960080 1.773803 16 6 0 2.281051 0.188848 1.688758 17 1 0 1.848128 0.611702 2.587282 18 6 0 -1.772058 0.022701 -0.136259 19 6 0 -2.256114 -1.107232 0.531233 20 6 0 -3.617107 -1.206502 0.816709 21 6 0 -4.493100 -0.183624 0.450432 22 6 0 -4.001723 0.943029 -0.210735 23 6 0 -2.644644 1.049692 -0.511271 24 1 0 -2.262030 1.925803 -1.020186 25 1 0 -4.675747 1.744733 -0.499177 26 1 0 -5.552302 -0.264224 0.678377 27 1 0 -3.990646 -2.087974 1.330312 28 1 0 -1.576983 -1.903175 0.810042 29 1 0 2.154139 -0.580688 -2.132434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0510994 0.2996840 0.2712662 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16554 -19.14595 -19.14581 -14.39972 -10.31304 Alpha occ. eigenvalues -- -10.31293 -10.26418 -10.26416 -10.23832 -10.22080 Alpha occ. eigenvalues -- -10.22058 -10.20701 -10.20614 -10.19657 -10.19638 Alpha occ. eigenvalues -- -10.19531 -10.19507 -10.19435 -1.07645 -1.06737 Alpha occ. eigenvalues -- -1.05372 -0.96417 -0.86348 -0.83183 -0.79509 Alpha occ. eigenvalues -- -0.76436 -0.75179 -0.74550 -0.67309 -0.64700 Alpha occ. eigenvalues -- -0.62564 -0.59825 -0.59669 -0.57155 -0.56428 Alpha occ. eigenvalues -- -0.55372 -0.51421 -0.50345 -0.48814 -0.46658 Alpha occ. eigenvalues -- -0.46121 -0.45522 -0.44260 -0.43870 -0.43128 Alpha occ. eigenvalues -- -0.42241 -0.42176 -0.41333 -0.40822 -0.39345 Alpha occ. eigenvalues -- -0.38620 -0.37166 -0.36693 -0.36199 -0.35462 Alpha occ. eigenvalues -- -0.33905 -0.30314 -0.29250 -0.27816 -0.26544 Alpha occ. eigenvalues -- -0.26363 -0.25292 -0.24164 Alpha virt. eigenvalues -- -0.03043 -0.02077 -0.00992 -0.00346 0.02958 Alpha virt. eigenvalues -- 0.08231 0.08937 0.10763 0.12434 0.12670 Alpha virt. eigenvalues -- 0.13893 0.14422 0.14673 0.14828 0.15722 Alpha virt. eigenvalues -- 0.15973 0.17655 0.17986 0.18642 0.18989 Alpha virt. eigenvalues -- 0.20826 0.22511 0.22968 0.23537 0.25961 Alpha virt. eigenvalues -- 0.26345 0.28863 0.29895 0.30454 0.31242 Alpha virt. eigenvalues -- 0.32900 0.33539 0.36345 0.36964 0.40174 Alpha virt. eigenvalues -- 0.43081 0.43930 0.48471 0.49598 0.51377 Alpha virt. eigenvalues -- 0.52210 0.52441 0.52827 0.53866 0.54281 Alpha virt. eigenvalues -- 0.56248 0.56637 0.57613 0.58191 0.58771 Alpha virt. eigenvalues -- 0.59155 0.59769 0.60325 0.60943 0.61228 Alpha virt. eigenvalues -- 0.61719 0.62096 0.63249 0.63867 0.64934 Alpha virt. eigenvalues -- 0.65179 0.65736 0.66230 0.69708 0.70241 Alpha virt. eigenvalues -- 0.71339 0.74602 0.75665 0.77549 0.78473 Alpha virt. eigenvalues -- 0.79380 0.81449 0.81731 0.82478 0.82987 Alpha virt. eigenvalues -- 0.83139 0.84273 0.84441 0.85966 0.86907 Alpha virt. eigenvalues -- 0.87724 0.88742 0.90201 0.90811 0.91588 Alpha virt. eigenvalues -- 0.92806 0.93196 0.94292 0.95870 0.96314 Alpha virt. eigenvalues -- 0.98660 1.00527 1.01480 1.02182 1.05242 Alpha virt. eigenvalues -- 1.05765 1.06600 1.09901 1.10378 1.12081 Alpha virt. eigenvalues -- 1.13415 1.15390 1.16695 1.16913 1.19729 Alpha virt. eigenvalues -- 1.20751 1.23822 1.24903 1.26114 1.29225 Alpha virt. eigenvalues -- 1.30421 1.36782 1.37851 1.41625 1.41908 Alpha virt. eigenvalues -- 1.43314 1.43515 1.46757 1.48340 1.48681 Alpha virt. eigenvalues -- 1.49536 1.50956 1.51887 1.54782 1.57284 Alpha virt. eigenvalues -- 1.59255 1.60009 1.63680 1.63909 1.67858 Alpha virt. eigenvalues -- 1.69767 1.72820 1.74077 1.74524 1.74847 Alpha virt. eigenvalues -- 1.77020 1.78518 1.79105 1.81270 1.81974 Alpha virt. eigenvalues -- 1.83609 1.84294 1.87191 1.88746 1.90240 Alpha virt. eigenvalues -- 1.91724 1.92129 1.92799 1.94589 1.95063 Alpha virt. eigenvalues -- 1.96500 1.97081 1.98000 1.98395 2.01766 Alpha virt. eigenvalues -- 2.04312 2.06709 2.07675 2.09897 2.12245 Alpha virt. eigenvalues -- 2.12877 2.13950 2.15479 2.17086 2.18706 Alpha virt. eigenvalues -- 2.19919 2.23327 2.23852 2.25247 2.27994 Alpha virt. eigenvalues -- 2.29942 2.30336 2.31863 2.36804 2.37404 Alpha virt. eigenvalues -- 2.40434 2.40683 2.44506 2.46757 2.48694 Alpha virt. eigenvalues -- 2.49360 2.52248 2.54783 2.55808 2.56545 Alpha virt. eigenvalues -- 2.58167 2.59106 2.61204 2.62952 2.67007 Alpha virt. eigenvalues -- 2.67698 2.68755 2.69950 2.71644 2.73459 Alpha virt. eigenvalues -- 2.73984 2.76413 2.79264 2.79445 2.81668 Alpha virt. eigenvalues -- 2.84932 2.89128 2.91758 2.94342 2.98396 Alpha virt. eigenvalues -- 2.98568 3.03389 3.06403 3.16048 3.30035 Alpha virt. eigenvalues -- 3.42417 3.96218 4.05968 4.07871 4.10298 Alpha virt. eigenvalues -- 4.11468 4.15292 4.18397 4.19661 4.32307 Alpha virt. eigenvalues -- 4.36670 4.37943 4.43636 4.55596 4.57372 Alpha virt. eigenvalues -- 4.66970 4.75779 4.79758 5.04869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.469439 0.294243 -0.072316 -0.101741 -0.036876 0.003480 2 C 0.294243 4.409446 0.584916 0.210212 -0.020536 -0.000013 3 O -0.072316 0.584916 8.037578 -0.083816 0.000030 -0.000022 4 N -0.101741 0.210212 -0.083816 7.489617 0.210299 -0.084150 5 C -0.036876 -0.020536 0.000030 0.210299 4.409441 0.585215 6 O 0.003480 -0.000013 -0.000022 -0.084150 0.585215 8.037530 7 C 0.266794 -0.036538 0.003551 -0.101432 0.297225 -0.071515 8 H -0.023659 0.002179 -0.000043 0.002313 -0.026389 -0.000295 9 C -0.057272 0.000927 -0.000001 -0.002621 -0.023616 0.001329 10 H 0.004694 -0.000084 0.000001 -0.000075 0.000272 0.000540 11 O -0.063743 0.003117 0.000001 -0.000060 0.003021 -0.000000 12 C 0.309321 -0.023429 0.001590 -0.002084 -0.000183 -0.000006 13 H -0.039685 0.000430 0.000572 -0.000073 -0.000090 0.000001 14 C -0.039605 -0.000211 -0.000652 0.000601 0.001840 -0.000035 15 H 0.002303 0.000970 0.000021 0.000063 -0.000205 0.000000 16 C -0.036034 0.001774 -0.000030 0.000712 -0.000205 -0.000675 17 H 0.000033 -0.000191 0.000000 0.000049 0.000975 0.000025 18 C 0.005461 -0.017003 0.001678 0.173234 -0.017285 0.001850 19 C 0.000531 -0.000760 -0.000916 -0.054078 0.002533 -0.000076 20 C -0.000003 0.000029 -0.000011 0.004960 -0.000054 -0.000008 21 C 0.000000 0.000012 0.000005 0.000312 0.000014 0.000005 22 C 0.000002 -0.000055 -0.000007 0.004860 0.000041 -0.000036 23 C -0.000516 0.002590 -0.000045 -0.053529 -0.000974 -0.000481 24 H -0.000007 -0.000044 0.000002 -0.010406 0.004216 0.006268 25 H -0.000000 0.000000 -0.000000 -0.000119 -0.000007 -0.000004 26 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 27 H -0.000000 -0.000006 -0.000004 -0.000118 0.000000 -0.000000 28 H -0.000092 0.004147 0.006980 -0.011158 -0.000061 0.000002 29 H 0.351062 -0.025382 -0.000260 0.002026 0.002756 -0.000039 7 8 9 10 11 12 1 C 0.266794 -0.023659 -0.057272 0.004694 -0.063743 0.309321 2 C -0.036538 0.002179 0.000927 -0.000084 0.003117 -0.023429 3 O 0.003551 -0.000043 -0.000001 0.000001 0.000001 0.001590 4 N -0.101432 0.002313 -0.002621 -0.000075 -0.000060 -0.002084 5 C 0.297225 -0.026389 -0.023616 0.000272 0.003021 -0.000183 6 O -0.071515 -0.000295 0.001329 0.000540 -0.000000 -0.000006 7 C 5.464506 0.351988 0.308221 -0.039413 -0.064019 -0.057204 8 H 0.351988 0.531794 -0.022842 -0.004234 0.000782 0.000625 9 C 0.308221 -0.022842 4.861122 0.380673 0.239463 -0.051110 10 H -0.039413 -0.004234 0.380673 0.558902 -0.029762 0.006948 11 O -0.064019 0.000782 0.239463 -0.029762 8.270564 0.238746 12 C -0.057204 0.000625 -0.051110 0.006948 0.238746 4.860875 13 H 0.004743 -0.000082 0.006917 -0.000212 -0.029783 0.380628 14 C -0.035834 0.001104 -0.054937 0.005114 -0.055786 0.362210 15 H 0.000061 0.000015 0.006107 -0.000116 0.002713 -0.038574 16 C -0.039750 0.003892 0.362930 -0.039938 -0.055899 -0.055195 17 H 0.002344 -0.000125 -0.038231 -0.000857 0.002684 0.006066 18 C 0.005493 -0.000047 -0.000075 0.000004 0.000004 0.000003 19 C -0.000478 0.000002 0.000016 0.000000 -0.000000 -0.000003 20 C 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000555 -0.000007 -0.000002 -0.000000 -0.000000 0.000002 24 H 0.000003 -0.000002 0.000001 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000001 0.000000 0.000001 -0.000000 0.000000 -0.000015 29 H -0.023512 -0.004159 0.000807 -0.000081 0.000841 -0.022749 13 14 15 16 17 18 1 C -0.039685 -0.039605 0.002303 -0.036034 0.000033 0.005461 2 C 0.000430 -0.000211 0.000970 0.001774 -0.000191 -0.017003 3 O 0.000572 -0.000652 0.000021 -0.000030 0.000000 0.001678 4 N -0.000073 0.000601 0.000063 0.000712 0.000049 0.173234 5 C -0.000090 0.001840 -0.000205 -0.000205 0.000975 -0.017285 6 O 0.000001 -0.000035 0.000000 -0.000675 0.000025 0.001850 7 C 0.004743 -0.035834 0.000061 -0.039750 0.002344 0.005493 8 H -0.000082 0.001104 0.000015 0.003892 -0.000125 -0.000047 9 C 0.006917 -0.054937 0.006107 0.362930 -0.038231 -0.000075 10 H -0.000212 0.005114 -0.000116 -0.039938 -0.000857 0.000004 11 O -0.029783 -0.055786 0.002713 -0.055899 0.002684 0.000004 12 C 0.380628 0.362210 -0.038574 -0.055195 0.006066 0.000003 13 H 0.559610 -0.040087 -0.000877 0.005154 -0.000114 0.000003 14 C -0.040087 4.995288 0.362527 0.657956 -0.040629 -0.000015 15 H -0.000877 0.362527 0.551219 -0.041006 -0.003196 0.000000 16 C 0.005154 0.657956 -0.041006 4.991374 0.362944 0.000027 17 H -0.000114 -0.040629 -0.003196 0.362944 0.546715 0.000017 18 C 0.000003 -0.000015 0.000000 0.000027 0.000017 4.601638 19 C -0.000000 -0.000030 -0.000011 0.000017 0.000002 0.538483 20 C 0.000000 0.000001 -0.000000 -0.000000 -0.000000 -0.009392 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.038713 22 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.009241 23 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.537096 24 H -0.000000 0.000000 -0.000000 0.000002 0.000000 -0.036457 25 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.003709 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000578 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003703 28 H 0.000001 0.000327 0.000225 0.000073 0.000001 -0.036046 29 H -0.004206 0.003874 -0.000125 0.001094 0.000015 -0.000115 19 20 21 22 23 24 1 C 0.000531 -0.000003 0.000000 0.000002 -0.000516 -0.000007 2 C -0.000760 0.000029 0.000012 -0.000055 0.002590 -0.000044 3 O -0.000916 -0.000011 0.000005 -0.000007 -0.000045 0.000002 4 N -0.054078 0.004960 0.000312 0.004860 -0.053529 -0.010406 5 C 0.002533 -0.000054 0.000014 0.000041 -0.000974 0.004216 6 O -0.000076 -0.000008 0.000005 -0.000036 -0.000481 0.006268 7 C -0.000478 0.000002 0.000000 -0.000002 0.000555 0.000003 8 H 0.000002 -0.000000 0.000000 -0.000000 -0.000007 -0.000002 9 C 0.000016 -0.000000 -0.000000 0.000000 -0.000002 0.000001 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000003 -0.000000 -0.000000 0.000000 0.000002 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C -0.000030 0.000001 0.000000 -0.000000 0.000000 0.000000 15 H -0.000011 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C 0.000017 -0.000000 0.000000 -0.000000 -0.000000 0.000002 17 H 0.000002 -0.000000 -0.000000 -0.000000 0.000001 0.000000 18 C 0.538483 -0.009392 -0.038713 -0.009241 0.537096 -0.036457 19 C 4.936663 0.526502 -0.036511 -0.043502 -0.063061 0.005786 20 C 0.526502 4.866449 0.545839 -0.023587 -0.043355 0.000222 21 C -0.036511 0.545839 4.853016 0.545638 -0.036589 0.004652 22 C -0.043502 -0.023587 0.545638 4.864468 0.527949 -0.040344 23 C -0.063061 -0.043355 -0.036589 0.527949 4.934424 0.352617 24 H 0.005786 0.000222 0.004652 -0.040344 0.352617 0.564655 25 H 0.000769 0.004590 -0.042353 0.358464 -0.038804 -0.005525 26 H 0.004794 -0.042859 0.360304 -0.042784 0.004793 -0.000156 27 H -0.038796 0.358223 -0.042306 0.004577 0.000781 0.000014 28 H 0.351375 -0.040761 0.004692 0.000206 0.005823 -0.000145 29 H 0.000002 0.000000 -0.000000 -0.000000 0.000010 0.000002 25 26 27 28 29 1 C -0.000000 0.000000 -0.000000 -0.000092 0.351062 2 C 0.000000 0.000000 -0.000006 0.004147 -0.025382 3 O -0.000000 0.000000 -0.000004 0.006980 -0.000260 4 N -0.000119 0.000004 -0.000118 -0.011158 0.002026 5 C -0.000007 0.000000 0.000000 -0.000061 0.002756 6 O -0.000004 0.000000 -0.000000 0.000002 -0.000039 7 C -0.000000 0.000000 -0.000000 0.000001 -0.023512 8 H 0.000000 -0.000000 0.000000 0.000000 -0.004159 9 C -0.000000 0.000000 0.000000 0.000001 0.000807 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000081 11 O -0.000000 0.000000 -0.000000 0.000000 0.000841 12 C -0.000000 -0.000000 0.000000 -0.000015 -0.022749 13 H -0.000000 0.000000 -0.000000 0.000001 -0.004206 14 C -0.000000 0.000000 -0.000000 0.000327 0.003874 15 H 0.000000 -0.000000 -0.000000 0.000225 -0.000125 16 C -0.000000 0.000000 -0.000000 0.000073 0.001094 17 H 0.000000 -0.000000 0.000000 0.000001 0.000015 18 C 0.003709 0.000578 0.003703 -0.036046 -0.000115 19 C 0.000769 0.004794 -0.038796 0.351375 0.000002 20 C 0.004590 -0.042859 0.358223 -0.040761 0.000000 21 C -0.042353 0.360304 -0.042306 0.004692 -0.000000 22 C 0.358464 -0.042784 0.004577 0.000206 -0.000000 23 C -0.038804 0.004793 0.000781 0.005823 0.000010 24 H -0.005525 -0.000156 0.000014 -0.000145 0.000002 25 H 0.588038 -0.005475 -0.000188 0.000014 0.000000 26 H -0.005475 0.592872 -0.005481 -0.000156 -0.000000 27 H -0.000188 -0.005481 0.588910 -0.005533 -0.000000 28 H 0.000014 -0.000156 -0.005533 0.567752 0.000003 29 H 0.000000 -0.000000 -0.000000 0.000003 0.529944 Mulliken charges: 1 1 C -0.235813 2 C 0.609257 3 O -0.478800 4 N -0.593801 5 C 0.608602 6 O -0.478888 7 C -0.235788 8 H 0.187189 9 C 0.082194 10 H 0.157625 11 O -0.462883 12 C 0.083539 13 H 0.157150 14 C -0.123019 15 H 0.157886 16 C -0.119217 17 H 0.161472 18 C 0.291410 19 C -0.129253 20 C -0.146785 21 C -0.118020 22 C -0.146647 23 C -0.129277 24 H 0.154649 25 H 0.136890 26 H 0.133565 27 H 0.136225 28 H 0.152345 29 H 0.188192 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047621 2 C 0.609257 3 O -0.478800 4 N -0.593801 5 C 0.608602 6 O -0.478888 7 C -0.048599 9 C 0.239819 11 O -0.462883 12 C 0.240689 14 C 0.034868 16 C 0.042254 18 C 0.291410 19 C 0.023092 20 C -0.010560 21 C 0.015545 22 C -0.009757 23 C 0.025372 Electronic spatial extent (au): = 4117.3402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0394 Y= -0.0939 Z= 0.4210 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4169 YY= -105.5555 ZZ= -98.2498 XY= -0.1091 XZ= -2.2484 YZ= -7.2079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9905 YY= -5.1480 ZZ= 2.1576 XY= -0.1091 XZ= -2.2484 YZ= -7.2079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.9605 YYY= -6.6129 ZZZ= -4.0006 XYY= 15.7015 XXY= 4.4652 XXZ= 0.6585 XZZ= 17.2492 YZZ= 5.5375 YYZ= 6.5601 XYZ= 14.2660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4009.7941 YYYY= -950.5702 ZZZZ= -485.7912 XXXY= -16.4276 XXXZ= -60.7370 YYYX= 0.2505 YYYZ= -37.1485 ZZZX= -5.6440 ZZZY= 8.2259 XXYY= -735.5727 XXZZ= -771.6402 YYZZ= -228.3415 XXYZ= -14.9659 YYXZ= -1.5947 ZZXY= 8.1353 N-N= 1.301030227226D+03 E-N=-4.512212078286D+03 KE= 8.130288653893D+02 B after Tr= -0.018550 -0.013650 -0.004228 Rot= 0.999986 -0.001400 -0.000551 0.005167 Ang= -0.62 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 N,2,B3,3,A2,1,D1,0 C,4,B4,2,A3,3,D2,0 O,5,B5,4,A4,2,D3,0 C,5,B6,6,A5,4,D4,0 H,7,B7,5,A6,6,D5,0 C,7,B8,5,A7,6,D6,0 H,9,B9,7,A8,5,D7,0 O,9,B10,7,A9,5,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 C,12,B13,1,A12,2,D11,0 H,14,B14,12,A13,1,D12,0 C,9,B15,7,A14,5,D13,0 H,16,B16,9,A15,7,D14,0 C,4,B17,2,A16,3,D15,0 C,18,B18,4,A17,2,D16,0 C,19,B19,18,A18,4,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 C,18,B22,4,A21,2,D20,0 H,23,B23,18,A22,4,D21,0 H,22,B24,23,A23,18,D22,0 H,21,B25,20,A24,19,D23,0 H,20,B26,19,A25,18,D24,0 H,19,B27,18,A26,4,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51808644 B2=1.21210178 B3=1.41180114 B4=1.4122208 B5=1.21194966 B6=1.51787036 B7=1.09257196 B8=1.58280259 B9=1.08854844 B10=1.4365024 B11=1.58359217 B12=1.08856182 B13=1.52300601 B14=1.08334524 B15=1.52300222 B16=1.08331602 B17=1.432174 B18=1.39878677 B19=1.3941489 B20=1.39563695 B21=1.39568609 B22=1.39883896 B23=1.08303224 B24=1.08638699 B25=1.08644543 B26=1.08642192 B27=1.08281111 B28=1.09247732 A1=126.71548407 A2=125.22619913 A3=112.77489776 A4=125.18728558 A5=126.76013268 A6=109.9435697 A7=116.34233018 A8=115.15655275 A9=99.51778279 A10=116.24547747 A11=115.15289679 A12=108.02983258 A13=125.47962023 A14=108.10334247 A15=125.45334166 A16=123.71448687 A17=119.99012131 A18=119.54172875 A19=120.45166481 A20=119.66837007 A21=119.67020839 A22=119.96725935 A23=119.35843026 A24=120.16497474 A25=119.3552733 A26=119.97452341 A27=109.9216798 D1=-179.38982815 D2=178.61484466 D3=-179.06240617 D4=-179.69325811 D5=-56.8251363 D6=68.46240798 D7=-90.7288975 D8=150.35580206 D9=-67.80237741 D10=91.03083049 D11=-43.78403978 D12=101.73682274 D13=44.10475812 D14=-101.52673019 D15=0.7596666 D16=42.58150581 D17=-179.70830385 D18=-0.49665361 D19=0.25133069 D20=-137.37106807 D21=-0.57976013 D22=179.70320656 D23=-179.78055212 D24=179.65929969 D25=-0.56012772 D26=57.52882217 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H11O3N endo p roduct (B3LYP/6-31G(d))\\0,1\C,0.0279935826,0.0168856589,0.0004290561\ C,0.0226665424,0.0274853242,1.5184691407\O,0.9911531674,0.0667790452,2 .2462605855\N,-1.3206797234,-0.0044765833,1.9515761891\C,-2.240432425, -0.0162438883,0.8799960132\O,-3.4468487291,-0.0267116854,0.9952006019\ C,-1.4517961587,-0.0068803977,-0.416883166\H,-1.7310428878,-0.86766268 9,-1.0290829649\C,-1.5429718307,1.313590149,-1.2848166705\H,-2.3419205 271,1.3272113009,-2.0240278381\O,-0.2529513207,1.2728588774,-1.9154728 347\C,0.5204182393,1.3451234152,-0.7074315046\H,1.5863410901,1.3859000 662,-0.9244858037\C,-0.117358721,2.5266743201,0.0114045852\H,0.3770669 174,3.1641774178,0.7344329351\C,-1.404991492,2.506273867,-0.3477986684 \H,-2.2215342657,3.1209374892,0.0113950474\C,-1.7127117495,0.021543438 2,3.3288039207\C,-1.0735705676,0.888320537,4.2214407056\C,-1.458486833 3,0.901584666,5.5613342412\C,-2.4809468969,0.0652768489,6.0118530036\C ,-3.1174143212,-0.7930997349,5.1140565245\C,-2.7347993028,-0.823434243 6,3.7738884052\H,-3.2314557514,-1.4859709892,3.0757936601\H,-3.9148741 39,-1.4472381195,5.4552273246\H,-2.7795838389,0.0819865363,7.056314795 \H,-0.9562344492,1.5720057402,6.25313676\H,-0.2764254947,1.5328009051, 3.8726073741\H,0.6108905341,-0.8322528193,-0.3638533549\\Version=ES64L -G16RevC.01\State=1-A\HF=-820.5082808\RMSD=4.284e-09\RMSF=2.507e-05\Di pole=-0.0218254,0.1684094,0.0143326\Quadrupole=-5.735016,3.5432126,2.1 918035,2.123716,-2.5571972,2.5352516\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 27 minutes 26.8 seconds. Elapsed time: 0 days 0 hours 27 minutes 40.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 08:20:48 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-1704971/128780/Gau-185215.chk" --------------------------------------- C14H11O3N endo product (B3LYP/6-31G(d)) --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0279935826,0.0168856589,0.0004290561 C,0,0.0226665424,0.0274853242,1.5184691407 O,0,0.9911531674,0.0667790452,2.2462605855 N,0,-1.3206797234,-0.0044765833,1.9515761891 C,0,-2.240432425,-0.0162438883,0.8799960132 O,0,-3.4468487291,-0.0267116854,0.9952006019 C,0,-1.4517961587,-0.0068803977,-0.416883166 H,0,-1.7310428878,-0.867662689,-1.0290829649 C,0,-1.5429718307,1.313590149,-1.2848166705 H,0,-2.3419205271,1.3272113009,-2.0240278381 O,0,-0.2529513207,1.2728588774,-1.9154728347 C,0,0.5204182393,1.3451234152,-0.7074315046 H,0,1.5863410901,1.3859000662,-0.9244858037 C,0,-0.117358721,2.5266743201,0.0114045852 H,0,0.3770669174,3.1641774178,0.7344329351 C,0,-1.404991492,2.506273867,-0.3477986684 H,0,-2.2215342657,3.1209374892,0.0113950474 C,0,-1.7127117495,0.0215434382,3.3288039207 C,0,-1.0735705676,0.888320537,4.2214407056 C,0,-1.4584868333,0.901584666,5.5613342412 C,0,-2.4809468969,0.0652768489,6.0118530036 C,0,-3.1174143212,-0.7930997349,5.1140565245 C,0,-2.7347993028,-0.8234342436,3.7738884052 H,0,-3.2314557514,-1.4859709892,3.0757936601 H,0,-3.914874139,-1.4472381195,5.4552273246 H,0,-2.7795838389,0.0819865363,7.056314795 H,0,-0.9562344492,1.5720057402,6.25313676 H,0,-0.2764254947,1.5328009051,3.8726073741 H,0,0.6108905341,-0.8322528193,-0.3638533549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5377 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5836 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2121 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4118 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4122 calculate D2E/DX2 analytically ! ! R8 R(4,18) 1.4322 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.2119 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.5179 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5828 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4365 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.523 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4362 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.523 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.337 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0833 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3988 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.3988 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3941 calculate D2E/DX2 analytically ! ! R25 R(19,28) 1.0828 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3956 calculate D2E/DX2 analytically ! ! R27 R(20,27) 1.0864 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3957 calculate D2E/DX2 analytically ! ! R29 R(21,26) 1.0864 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.394 calculate D2E/DX2 analytically ! ! R31 R(22,25) 1.0864 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 105.5519 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 116.2455 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.9217 calculate D2E/DX2 analytically ! ! A4 A(7,1,12) 101.0052 calculate D2E/DX2 analytically ! ! A5 A(7,1,29) 114.265 calculate D2E/DX2 analytically ! ! A6 A(12,1,29) 109.6921 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.7155 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.0561 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 125.2262 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 112.7749 calculate D2E/DX2 analytically ! ! A11 A(2,4,18) 123.7145 calculate D2E/DX2 analytically ! ! A12 A(5,4,18) 123.4737 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.1873 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 108.052 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 126.7601 calculate D2E/DX2 analytically ! ! A16 A(1,7,5) 105.5585 calculate D2E/DX2 analytically ! ! A17 A(1,7,8) 114.2178 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 101.032 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 109.9436 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 116.3423 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 109.5903 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 115.1566 calculate D2E/DX2 analytically ! ! A23 A(7,9,11) 99.5178 calculate D2E/DX2 analytically ! ! A24 A(7,9,16) 108.1033 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 111.1825 calculate D2E/DX2 analytically ! ! A26 A(10,9,16) 118.3265 calculate D2E/DX2 analytically ! ! A27 A(11,9,16) 102.1781 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 96.4807 calculate D2E/DX2 analytically ! ! A29 A(1,12,11) 99.575 calculate D2E/DX2 analytically ! ! A30 A(1,12,13) 115.1529 calculate D2E/DX2 analytically ! ! A31 A(1,12,14) 108.0298 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 111.1892 calculate D2E/DX2 analytically ! ! A33 A(11,12,14) 102.1542 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 118.3661 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 125.4796 calculate D2E/DX2 analytically ! ! A36 A(12,14,16) 105.3471 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 128.8913 calculate D2E/DX2 analytically ! ! A38 A(9,16,14) 105.3375 calculate D2E/DX2 analytically ! ! A39 A(9,16,17) 125.4533 calculate D2E/DX2 analytically ! ! A40 A(14,16,17) 128.9172 calculate D2E/DX2 analytically ! ! A41 A(4,18,19) 119.9901 calculate D2E/DX2 analytically ! ! A42 A(4,18,23) 119.6702 calculate D2E/DX2 analytically ! ! A43 A(19,18,23) 120.3397 calculate D2E/DX2 analytically ! ! A44 A(18,19,20) 119.5417 calculate D2E/DX2 analytically ! ! A45 A(18,19,28) 119.9745 calculate D2E/DX2 analytically ! ! A46 A(20,19,28) 120.4782 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 120.4517 calculate D2E/DX2 analytically ! ! A48 A(19,20,27) 119.3553 calculate D2E/DX2 analytically ! ! A49 A(21,20,27) 120.1929 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 119.6684 calculate D2E/DX2 analytically ! ! A51 A(20,21,26) 120.165 calculate D2E/DX2 analytically ! ! A52 A(22,21,26) 120.1666 calculate D2E/DX2 analytically ! ! A53 A(21,22,23) 120.4393 calculate D2E/DX2 analytically ! ! A54 A(21,22,25) 120.202 calculate D2E/DX2 analytically ! ! A55 A(23,22,25) 119.3584 calculate D2E/DX2 analytically ! ! A56 A(18,23,22) 119.5565 calculate D2E/DX2 analytically ! ! A57 A(18,23,24) 119.9673 calculate D2E/DX2 analytically ! ! A58 A(22,23,24) 120.4715 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -178.7887 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 0.687 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -67.8024 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,4) 111.6734 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 57.5288 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,4) -122.9954 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,5) -0.2892 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -121.1844 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,9) 121.2825 calculate D2E/DX2 analytically ! ! D10 D(12,1,7,5) -121.7386 calculate D2E/DX2 analytically ! ! D11 D(12,1,7,8) 117.3662 calculate D2E/DX2 analytically ! ! D12 D(12,1,7,9) -0.1669 calculate D2E/DX2 analytically ! ! D13 D(29,1,7,5) 120.6022 calculate D2E/DX2 analytically ! ! D14 D(29,1,7,8) -0.293 calculate D2E/DX2 analytically ! ! D15 D(29,1,7,9) -117.8261 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,11) -150.0115 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 91.0308 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,14) -43.784 calculate D2E/DX2 analytically ! ! D19 D(7,1,12,11) -36.4073 calculate D2E/DX2 analytically ! ! D20 D(7,1,12,13) -155.3651 calculate D2E/DX2 analytically ! ! D21 D(7,1,12,14) 69.8201 calculate D2E/DX2 analytically ! ! D22 D(29,1,12,11) 84.541 calculate D2E/DX2 analytically ! ! D23 D(29,1,12,13) -34.4168 calculate D2E/DX2 analytically ! ! D24 D(29,1,12,14) -169.2316 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,5) -0.8707 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,18) -178.7259 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,5) 178.6148 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,18) 0.7597 calculate D2E/DX2 analytically ! ! D29 D(2,4,5,6) -179.0624 calculate D2E/DX2 analytically ! ! D30 D(2,4,5,7) 0.6791 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,6) -1.2012 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,7) 178.5403 calculate D2E/DX2 analytically ! ! D33 D(2,4,18,19) 42.5815 calculate D2E/DX2 analytically ! ! D34 D(2,4,18,23) -137.3711 calculate D2E/DX2 analytically ! ! D35 D(5,4,18,19) -135.0475 calculate D2E/DX2 analytically ! ! D36 D(5,4,18,23) 44.9999 calculate D2E/DX2 analytically ! ! D37 D(4,5,7,1) -0.2035 calculate D2E/DX2 analytically ! ! D38 D(4,5,7,8) 123.4385 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,9) -111.2739 calculate D2E/DX2 analytically ! ! D40 D(6,5,7,1) 179.5328 calculate D2E/DX2 analytically ! ! D41 D(6,5,7,8) -56.8251 calculate D2E/DX2 analytically ! ! D42 D(6,5,7,9) 68.4624 calculate D2E/DX2 analytically ! ! D43 D(1,7,9,10) 155.6009 calculate D2E/DX2 analytically ! ! D44 D(1,7,9,11) 36.6856 calculate D2E/DX2 analytically ! ! D45 D(1,7,9,16) -69.5655 calculate D2E/DX2 analytically ! ! D46 D(5,7,9,10) -90.7289 calculate D2E/DX2 analytically ! ! D47 D(5,7,9,11) 150.3558 calculate D2E/DX2 analytically ! ! D48 D(5,7,9,16) 44.1048 calculate D2E/DX2 analytically ! ! D49 D(8,7,9,10) 34.7375 calculate D2E/DX2 analytically ! ! D50 D(8,7,9,11) -84.1778 calculate D2E/DX2 analytically ! ! D51 D(8,7,9,16) 169.5711 calculate D2E/DX2 analytically ! ! D52 D(7,9,11,12) -61.4095 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,12) 176.7719 calculate D2E/DX2 analytically ! ! D54 D(16,9,11,12) 49.5989 calculate D2E/DX2 analytically ! ! D55 D(7,9,16,14) 72.721 calculate D2E/DX2 analytically ! ! D56 D(7,9,16,17) -101.5267 calculate D2E/DX2 analytically ! ! D57 D(10,9,16,14) -154.0992 calculate D2E/DX2 analytically ! ! D58 D(10,9,16,17) 31.6531 calculate D2E/DX2 analytically ! ! D59 D(11,9,16,14) -31.669 calculate D2E/DX2 analytically ! ! D60 D(11,9,16,17) 154.0833 calculate D2E/DX2 analytically ! ! D61 D(9,11,12,1) 61.3019 calculate D2E/DX2 analytically ! ! D62 D(9,11,12,13) -176.8487 calculate D2E/DX2 analytically ! ! D63 D(9,11,12,14) -49.6395 calculate D2E/DX2 analytically ! ! D64 D(1,12,14,15) 101.7368 calculate D2E/DX2 analytically ! ! D65 D(1,12,14,16) -72.6074 calculate D2E/DX2 analytically ! ! D66 D(11,12,14,15) -153.8424 calculate D2E/DX2 analytically ! ! D67 D(11,12,14,16) 31.8134 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,15) -31.3984 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,16) 154.2573 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,9) -0.0806 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,17) 173.896 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,9) -174.1625 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.1858 calculate D2E/DX2 analytically ! ! D74 D(4,18,19,20) -179.7083 calculate D2E/DX2 analytically ! ! D75 D(4,18,19,28) -0.5601 calculate D2E/DX2 analytically ! ! D76 D(23,18,19,20) 0.2439 calculate D2E/DX2 analytically ! ! D77 D(23,18,19,28) 179.3921 calculate D2E/DX2 analytically ! ! D78 D(4,18,23,22) -179.796 calculate D2E/DX2 analytically ! ! D79 D(4,18,23,24) -0.5798 calculate D2E/DX2 analytically ! ! D80 D(19,18,23,22) 0.2516 calculate D2E/DX2 analytically ! ! D81 D(19,18,23,24) 179.4678 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,21) -0.4967 calculate D2E/DX2 analytically ! ! D83 D(18,19,20,27) 179.6593 calculate D2E/DX2 analytically ! ! D84 D(28,19,20,21) -179.6405 calculate D2E/DX2 analytically ! ! D85 D(28,19,20,27) 0.5155 calculate D2E/DX2 analytically ! ! D86 D(19,20,21,22) 0.2513 calculate D2E/DX2 analytically ! ! D87 D(19,20,21,26) -179.7806 calculate D2E/DX2 analytically ! ! D88 D(27,20,21,22) -179.9059 calculate D2E/DX2 analytically ! ! D89 D(27,20,21,26) 0.0622 calculate D2E/DX2 analytically ! ! D90 D(20,21,22,23) 0.2515 calculate D2E/DX2 analytically ! ! D91 D(20,21,22,25) -179.954 calculate D2E/DX2 analytically ! ! D92 D(26,21,22,23) -179.7166 calculate D2E/DX2 analytically ! ! D93 D(26,21,22,25) 0.0779 calculate D2E/DX2 analytically ! ! D94 D(21,22,23,18) -0.5005 calculate D2E/DX2 analytically ! ! D95 D(21,22,23,24) -179.7128 calculate D2E/DX2 analytically ! ! D96 D(25,22,23,18) 179.7032 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,24) 0.491 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 0.027994 0.016886 0.000429 2 6 0 0.022667 0.027485 1.518469 3 8 0 0.991153 0.066779 2.246261 4 7 0 -1.320680 -0.004477 1.951576 5 6 0 -2.240432 -0.016244 0.879996 6 8 0 -3.446849 -0.026712 0.995201 7 6 0 -1.451796 -0.006880 -0.416883 8 1 0 -1.731043 -0.867663 -1.029083 9 6 0 -1.542972 1.313590 -1.284817 10 1 0 -2.341921 1.327211 -2.024028 11 8 0 -0.252951 1.272859 -1.915473 12 6 0 0.520418 1.345123 -0.707432 13 1 0 1.586341 1.385900 -0.924486 14 6 0 -0.117359 2.526674 0.011405 15 1 0 0.377067 3.164177 0.734433 16 6 0 -1.404991 2.506274 -0.347799 17 1 0 -2.221534 3.120937 0.011395 18 6 0 -1.712712 0.021543 3.328804 19 6 0 -1.073571 0.888321 4.221441 20 6 0 -1.458487 0.901585 5.561334 21 6 0 -2.480947 0.065277 6.011853 22 6 0 -3.117414 -0.793100 5.114057 23 6 0 -2.734799 -0.823434 3.773888 24 1 0 -3.231456 -1.485971 3.075794 25 1 0 -3.914874 -1.447238 5.455227 26 1 0 -2.779584 0.081987 7.056315 27 1 0 -0.956234 1.572006 6.253137 28 1 0 -0.276425 1.532801 3.872607 29 1 0 0.610891 -0.832253 -0.363853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518086 0.000000 3 O 2.444161 1.212102 0.000000 4 N 2.371993 1.411801 2.331628 0.000000 5 C 2.433206 2.351845 3.509518 1.412221 0.000000 6 O 3.614692 3.509171 4.611914 2.331468 1.211950 7 C 1.537690 2.433271 3.614659 2.372087 1.517870 8 H 2.221830 3.219753 4.360207 3.130147 2.151505 9 C 2.408575 3.458858 4.521596 3.501564 2.634639 10 H 3.381105 4.453071 5.561783 4.315293 3.201332 11 O 2.308047 3.663179 4.508043 4.210190 3.664221 12 C 1.583592 2.634115 3.252699 3.504481 3.463458 13 H 2.271148 3.202873 3.485393 4.319219 4.457169 14 C 2.514018 2.921780 3.503493 3.408661 3.424664 15 H 3.250548 3.252560 3.500943 3.795280 4.121598 16 C 2.893400 3.415488 4.292061 3.405598 2.927206 17 H 3.833488 4.108182 4.964259 3.787355 3.255262 18 C 3.756083 2.507765 2.912873 1.432174 2.505310 19 C 4.448571 3.041189 2.973105 2.451619 3.653089 20 C 5.823743 4.393475 4.205633 3.724284 4.834126 21 C 6.514165 5.143929 5.122028 4.223379 5.138137 22 C 6.057958 4.843730 5.083697 3.721755 4.393162 23 C 4.751648 3.662594 4.124178 2.447703 3.044761 24 H 4.726569 3.912176 4.574886 2.666413 2.822012 25 H 6.888010 5.759957 6.054653 4.592056 5.077819 26 H 7.594225 6.206715 6.111899 5.309824 6.200584 27 H 6.517933 5.075517 4.702455 4.595818 5.748247 28 H 4.169465 2.810231 2.530016 2.672836 3.900331 29 H 1.092477 2.151347 2.786674 3.126882 3.216065 6 7 8 9 10 6 O 0.000000 7 C 2.444301 0.000000 8 H 2.783687 1.092572 0.000000 9 C 3.258778 1.582803 2.204231 0.000000 10 H 3.488512 2.270470 2.486073 1.088548 0.000000 11 O 4.512414 2.306671 2.748140 1.436502 2.092494 12 C 4.529911 2.408726 3.173162 2.142883 3.150671 13 H 5.568992 3.380499 4.011798 3.150820 4.079666 14 C 4.309656 2.895350 3.899758 2.276870 3.245053 15 H 4.987194 3.837431 4.879534 3.344935 4.286775 16 C 3.519779 2.514539 3.457442 1.523002 2.253391 17 H 3.518091 3.249487 4.151157 2.325321 2.715675 18 C 2.907794 3.754871 4.447719 4.794131 5.545582 19 C 4.108328 4.739039 5.575280 5.542568 6.388052 20 C 5.066053 6.046853 6.829211 6.859057 7.648486 21 C 5.109621 6.510991 7.141954 7.461868 8.135551 22 C 4.202482 5.829556 6.298075 6.918279 7.486612 23 C 2.977060 4.458186 4.906936 5.619415 6.196407 24 H 2.550431 4.189712 4.414018 5.450087 5.891812 25 H 4.704124 6.528634 6.866681 7.660045 8.130868 26 H 6.098702 7.590758 8.208223 8.521768 9.175770 27 H 6.033651 6.872236 7.719005 7.565169 8.395922 28 H 4.556658 4.706575 5.648425 5.315187 6.251307 29 H 4.354443 2.222325 2.434838 3.176781 4.017282 11 12 13 14 15 11 O 0.000000 12 C 1.436206 0.000000 13 H 2.092326 1.088562 0.000000 14 C 2.302888 1.523006 2.253852 0.000000 15 H 3.316023 2.325614 2.715994 1.083345 0.000000 16 C 2.303500 2.277018 3.245901 1.336952 2.186274 17 H 3.317157 3.344926 4.287907 2.186482 2.697662 18 C 5.585618 4.798951 5.552989 4.452636 4.579747 19 C 6.203466 5.200313 5.814058 4.617678 4.409433 20 C 7.582467 6.588643 7.181323 5.936435 5.638046 21 C 8.322542 7.469604 8.148599 6.902927 6.754450 22 C 7.866868 7.189962 7.958477 6.786626 6.859486 23 C 6.551553 5.948219 6.754860 5.677192 5.901106 24 H 6.433924 6.033610 6.889198 5.932066 6.334610 25 H 8.668092 8.089961 8.887676 7.736169 7.872218 26 H 9.396543 8.530023 9.189922 7.917999 7.709120 27 H 8.204284 7.119093 7.616928 6.369798 5.896507 28 H 5.793962 4.652627 5.148163 3.990235 3.596746 29 H 2.754132 2.206173 2.487170 3.457392 4.151188 16 17 18 19 20 16 C 0.000000 17 H 1.083316 0.000000 18 C 4.448144 4.568407 0.000000 19 C 4.858555 4.901723 1.398787 0.000000 20 C 6.123377 6.025744 2.413150 1.394149 0.000000 21 C 6.896471 6.738683 2.791209 2.421505 1.395637 22 C 6.606824 6.493030 2.413288 2.793069 2.413307 23 C 5.462934 5.475205 1.398839 2.426950 2.792781 24 H 5.567313 5.624419 2.154808 3.406793 3.875791 25 H 7.456868 7.305542 3.395367 3.879442 3.400304 26 H 7.911231 7.692694 3.877655 3.405461 2.156851 27 H 6.681810 6.554351 3.395278 2.146854 1.086422 28 H 4.475839 4.605930 2.154655 1.082811 2.155806 29 H 3.899974 4.877618 4.445651 5.179064 6.511249 21 22 23 24 25 21 C 0.000000 22 C 1.395686 0.000000 23 C 2.421308 1.394046 0.000000 24 H 3.404420 2.155827 1.083032 0.000000 25 H 2.157239 1.086387 2.146767 2.475937 0.000000 26 H 1.086445 2.156913 3.405307 4.302003 2.488151 27 H 2.157127 3.400283 3.879188 4.962193 4.301865 28 H 3.404396 3.875852 3.406639 4.298849 4.962220 29 H 7.142454 6.626408 5.321149 5.198283 7.397463 26 27 28 29 26 H 0.000000 27 H 2.487942 0.000000 28 H 4.301936 2.476004 0.000000 29 H 8.209144 7.212551 4.932384 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828907 -0.440309 -1.098981 2 6 0 0.403713 -0.936258 -0.933320 3 8 0 -0.007216 -2.052061 -1.168504 4 7 0 -0.376699 0.131769 -0.439905 5 6 0 0.376184 1.308230 -0.231398 6 8 0 -0.063750 2.351493 0.200901 7 6 0 1.811747 1.025772 -0.635510 8 1 0 2.131935 1.740440 -1.397378 9 6 0 2.876078 0.985768 0.535329 10 1 0 3.355024 1.937585 0.758022 11 8 0 3.812405 0.052461 -0.026604 12 6 0 2.903906 -1.056536 -0.112875 13 1 0 3.407420 -1.950224 -0.477238 14 6 0 2.299606 -1.085485 1.284813 15 1 0 1.887768 -1.960080 1.773803 16 6 0 2.281051 0.188848 1.688758 17 1 0 1.848128 0.611702 2.587282 18 6 0 -1.772058 0.022701 -0.136259 19 6 0 -2.256114 -1.107232 0.531233 20 6 0 -3.617107 -1.206502 0.816709 21 6 0 -4.493100 -0.183624 0.450432 22 6 0 -4.001723 0.943029 -0.210735 23 6 0 -2.644644 1.049692 -0.511271 24 1 0 -2.262030 1.925803 -1.020186 25 1 0 -4.675747 1.744733 -0.499177 26 1 0 -5.552302 -0.264224 0.678377 27 1 0 -3.990646 -2.087974 1.330312 28 1 0 -1.576983 -1.903175 0.810042 29 1 0 2.154139 -0.580688 -2.132434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0510994 0.2996840 0.2712662 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1301.0302272261 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128780/Gau-185215.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -820.508280804 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 292 NBasis= 292 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 292 NOA= 63 NOB= 63 NVA= 229 NVB= 229 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.60D-14 1.11D-09 XBig12= 1.86D+02 7.59D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.60D-14 1.11D-09 XBig12= 3.84D+01 1.43D+00. 87 vectors produced by pass 2 Test12= 1.60D-14 1.11D-09 XBig12= 4.86D-01 9.44D-02. 87 vectors produced by pass 3 Test12= 1.60D-14 1.11D-09 XBig12= 2.89D-03 1.18D-02. 87 vectors produced by pass 4 Test12= 1.60D-14 1.11D-09 XBig12= 6.12D-06 3.84D-04. 79 vectors produced by pass 5 Test12= 1.60D-14 1.11D-09 XBig12= 7.09D-09 1.48D-05. 14 vectors produced by pass 6 Test12= 1.60D-14 1.11D-09 XBig12= 6.47D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 1.11D-09 XBig12= 5.31D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 531 with 90 vectors. Isotropic polarizability for W= 0.000000 142.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16554 -19.14595 -19.14582 -14.39972 -10.31304 Alpha occ. eigenvalues -- -10.31293 -10.26418 -10.26416 -10.23832 -10.22080 Alpha occ. eigenvalues -- -10.22058 -10.20701 -10.20614 -10.19657 -10.19638 Alpha occ. eigenvalues -- -10.19531 -10.19507 -10.19435 -1.07645 -1.06737 Alpha occ. eigenvalues -- -1.05372 -0.96417 -0.86348 -0.83183 -0.79509 Alpha occ. eigenvalues -- -0.76436 -0.75179 -0.74550 -0.67309 -0.64700 Alpha occ. eigenvalues -- -0.62564 -0.59825 -0.59669 -0.57155 -0.56428 Alpha occ. eigenvalues -- -0.55372 -0.51421 -0.50345 -0.48814 -0.46658 Alpha occ. eigenvalues -- -0.46121 -0.45522 -0.44260 -0.43870 -0.43128 Alpha occ. eigenvalues -- -0.42241 -0.42176 -0.41333 -0.40822 -0.39345 Alpha occ. eigenvalues -- -0.38620 -0.37166 -0.36693 -0.36199 -0.35462 Alpha occ. eigenvalues -- -0.33905 -0.30314 -0.29250 -0.27816 -0.26544 Alpha occ. eigenvalues -- -0.26363 -0.25292 -0.24164 Alpha virt. eigenvalues -- -0.03043 -0.02077 -0.00992 -0.00346 0.02958 Alpha virt. eigenvalues -- 0.08231 0.08937 0.10763 0.12434 0.12670 Alpha virt. eigenvalues -- 0.13893 0.14422 0.14673 0.14828 0.15722 Alpha virt. eigenvalues -- 0.15973 0.17655 0.17986 0.18642 0.18989 Alpha virt. eigenvalues -- 0.20826 0.22511 0.22968 0.23537 0.25961 Alpha virt. eigenvalues -- 0.26345 0.28863 0.29895 0.30454 0.31242 Alpha virt. eigenvalues -- 0.32900 0.33539 0.36345 0.36964 0.40174 Alpha virt. eigenvalues -- 0.43081 0.43930 0.48471 0.49598 0.51377 Alpha virt. eigenvalues -- 0.52210 0.52441 0.52827 0.53866 0.54281 Alpha virt. eigenvalues -- 0.56248 0.56637 0.57613 0.58191 0.58771 Alpha virt. eigenvalues -- 0.59155 0.59769 0.60325 0.60943 0.61228 Alpha virt. eigenvalues -- 0.61719 0.62096 0.63249 0.63867 0.64934 Alpha virt. eigenvalues -- 0.65179 0.65736 0.66230 0.69708 0.70241 Alpha virt. eigenvalues -- 0.71339 0.74602 0.75665 0.77549 0.78473 Alpha virt. eigenvalues -- 0.79380 0.81449 0.81731 0.82478 0.82987 Alpha virt. eigenvalues -- 0.83139 0.84273 0.84441 0.85966 0.86907 Alpha virt. eigenvalues -- 0.87724 0.88742 0.90201 0.90811 0.91588 Alpha virt. eigenvalues -- 0.92806 0.93196 0.94292 0.95870 0.96314 Alpha virt. eigenvalues -- 0.98660 1.00527 1.01480 1.02182 1.05242 Alpha virt. eigenvalues -- 1.05765 1.06600 1.09901 1.10378 1.12081 Alpha virt. eigenvalues -- 1.13415 1.15390 1.16695 1.16913 1.19729 Alpha virt. eigenvalues -- 1.20751 1.23822 1.24903 1.26114 1.29225 Alpha virt. eigenvalues -- 1.30421 1.36782 1.37851 1.41625 1.41908 Alpha virt. eigenvalues -- 1.43314 1.43515 1.46757 1.48340 1.48681 Alpha virt. eigenvalues -- 1.49536 1.50956 1.51887 1.54782 1.57284 Alpha virt. eigenvalues -- 1.59255 1.60009 1.63680 1.63909 1.67858 Alpha virt. eigenvalues -- 1.69767 1.72820 1.74077 1.74524 1.74847 Alpha virt. eigenvalues -- 1.77020 1.78518 1.79105 1.81270 1.81974 Alpha virt. eigenvalues -- 1.83609 1.84294 1.87191 1.88746 1.90240 Alpha virt. eigenvalues -- 1.91724 1.92129 1.92799 1.94589 1.95063 Alpha virt. eigenvalues -- 1.96500 1.97081 1.98000 1.98395 2.01766 Alpha virt. eigenvalues -- 2.04312 2.06709 2.07675 2.09897 2.12245 Alpha virt. eigenvalues -- 2.12877 2.13950 2.15479 2.17086 2.18706 Alpha virt. eigenvalues -- 2.19919 2.23327 2.23852 2.25247 2.27994 Alpha virt. eigenvalues -- 2.29942 2.30336 2.31863 2.36804 2.37404 Alpha virt. eigenvalues -- 2.40434 2.40683 2.44506 2.46757 2.48694 Alpha virt. eigenvalues -- 2.49360 2.52248 2.54783 2.55808 2.56545 Alpha virt. eigenvalues -- 2.58167 2.59106 2.61204 2.62952 2.67006 Alpha virt. eigenvalues -- 2.67698 2.68755 2.69950 2.71644 2.73459 Alpha virt. eigenvalues -- 2.73984 2.76413 2.79264 2.79445 2.81668 Alpha virt. eigenvalues -- 2.84932 2.89128 2.91758 2.94342 2.98396 Alpha virt. eigenvalues -- 2.98568 3.03389 3.06403 3.16048 3.30035 Alpha virt. eigenvalues -- 3.42417 3.96218 4.05968 4.07871 4.10298 Alpha virt. eigenvalues -- 4.11468 4.15292 4.18397 4.19661 4.32307 Alpha virt. eigenvalues -- 4.36670 4.37943 4.43636 4.55596 4.57372 Alpha virt. eigenvalues -- 4.66970 4.75779 4.79758 5.04869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.469439 0.294243 -0.072316 -0.101741 -0.036876 0.003480 2 C 0.294243 4.409445 0.584916 0.210212 -0.020536 -0.000013 3 O -0.072316 0.584916 8.037579 -0.083816 0.000030 -0.000022 4 N -0.101741 0.210212 -0.083816 7.489616 0.210299 -0.084150 5 C -0.036876 -0.020536 0.000030 0.210299 4.409441 0.585215 6 O 0.003480 -0.000013 -0.000022 -0.084150 0.585215 8.037529 7 C 0.266794 -0.036538 0.003551 -0.101432 0.297225 -0.071515 8 H -0.023659 0.002179 -0.000043 0.002313 -0.026389 -0.000295 9 C -0.057272 0.000927 -0.000001 -0.002621 -0.023616 0.001329 10 H 0.004694 -0.000084 0.000001 -0.000075 0.000272 0.000540 11 O -0.063743 0.003117 0.000001 -0.000060 0.003021 -0.000000 12 C 0.309321 -0.023429 0.001590 -0.002084 -0.000183 -0.000006 13 H -0.039685 0.000430 0.000572 -0.000073 -0.000090 0.000001 14 C -0.039605 -0.000211 -0.000652 0.000601 0.001840 -0.000035 15 H 0.002303 0.000970 0.000021 0.000063 -0.000205 0.000000 16 C -0.036034 0.001774 -0.000030 0.000712 -0.000205 -0.000675 17 H 0.000033 -0.000191 0.000000 0.000049 0.000975 0.000025 18 C 0.005461 -0.017003 0.001678 0.173234 -0.017285 0.001850 19 C 0.000531 -0.000760 -0.000916 -0.054078 0.002533 -0.000076 20 C -0.000003 0.000029 -0.000011 0.004960 -0.000054 -0.000008 21 C 0.000000 0.000012 0.000005 0.000312 0.000014 0.000005 22 C 0.000002 -0.000055 -0.000007 0.004860 0.000041 -0.000036 23 C -0.000516 0.002590 -0.000045 -0.053529 -0.000974 -0.000481 24 H -0.000007 -0.000044 0.000002 -0.010406 0.004216 0.006268 25 H -0.000000 0.000000 -0.000000 -0.000119 -0.000007 -0.000004 26 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 27 H -0.000000 -0.000006 -0.000004 -0.000118 0.000000 -0.000000 28 H -0.000092 0.004147 0.006980 -0.011158 -0.000061 0.000002 29 H 0.351062 -0.025382 -0.000260 0.002026 0.002756 -0.000039 7 8 9 10 11 12 1 C 0.266794 -0.023659 -0.057272 0.004694 -0.063743 0.309321 2 C -0.036538 0.002179 0.000927 -0.000084 0.003117 -0.023429 3 O 0.003551 -0.000043 -0.000001 0.000001 0.000001 0.001590 4 N -0.101432 0.002313 -0.002621 -0.000075 -0.000060 -0.002084 5 C 0.297225 -0.026389 -0.023616 0.000272 0.003021 -0.000183 6 O -0.071515 -0.000295 0.001329 0.000540 -0.000000 -0.000006 7 C 5.464506 0.351988 0.308220 -0.039413 -0.064019 -0.057204 8 H 0.351988 0.531793 -0.022842 -0.004234 0.000782 0.000625 9 C 0.308220 -0.022842 4.861122 0.380673 0.239463 -0.051110 10 H -0.039413 -0.004234 0.380673 0.558902 -0.029762 0.006948 11 O -0.064019 0.000782 0.239463 -0.029762 8.270563 0.238746 12 C -0.057204 0.000625 -0.051110 0.006948 0.238746 4.860875 13 H 0.004743 -0.000082 0.006917 -0.000212 -0.029783 0.380628 14 C -0.035834 0.001104 -0.054937 0.005114 -0.055786 0.362210 15 H 0.000061 0.000015 0.006107 -0.000116 0.002713 -0.038574 16 C -0.039750 0.003892 0.362929 -0.039938 -0.055899 -0.055195 17 H 0.002344 -0.000125 -0.038231 -0.000857 0.002684 0.006066 18 C 0.005493 -0.000047 -0.000075 0.000004 0.000004 0.000003 19 C -0.000478 0.000002 0.000016 0.000000 -0.000000 -0.000003 20 C 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000555 -0.000007 -0.000002 -0.000000 -0.000000 0.000002 24 H 0.000003 -0.000002 0.000001 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000001 0.000000 0.000001 -0.000000 0.000000 -0.000015 29 H -0.023512 -0.004159 0.000807 -0.000081 0.000841 -0.022749 13 14 15 16 17 18 1 C -0.039685 -0.039605 0.002303 -0.036034 0.000033 0.005461 2 C 0.000430 -0.000211 0.000970 0.001774 -0.000191 -0.017003 3 O 0.000572 -0.000652 0.000021 -0.000030 0.000000 0.001678 4 N -0.000073 0.000601 0.000063 0.000712 0.000049 0.173234 5 C -0.000090 0.001840 -0.000205 -0.000205 0.000975 -0.017285 6 O 0.000001 -0.000035 0.000000 -0.000675 0.000025 0.001850 7 C 0.004743 -0.035834 0.000061 -0.039750 0.002344 0.005493 8 H -0.000082 0.001104 0.000015 0.003892 -0.000125 -0.000047 9 C 0.006917 -0.054937 0.006107 0.362929 -0.038231 -0.000075 10 H -0.000212 0.005114 -0.000116 -0.039938 -0.000857 0.000004 11 O -0.029783 -0.055786 0.002713 -0.055899 0.002684 0.000004 12 C 0.380628 0.362210 -0.038574 -0.055195 0.006066 0.000003 13 H 0.559610 -0.040087 -0.000877 0.005154 -0.000114 0.000003 14 C -0.040087 4.995288 0.362527 0.657956 -0.040629 -0.000015 15 H -0.000877 0.362527 0.551219 -0.041006 -0.003196 0.000000 16 C 0.005154 0.657956 -0.041006 4.991375 0.362944 0.000027 17 H -0.000114 -0.040629 -0.003196 0.362944 0.546714 0.000017 18 C 0.000003 -0.000015 0.000000 0.000027 0.000017 4.601638 19 C -0.000000 -0.000030 -0.000011 0.000017 0.000002 0.538483 20 C 0.000000 0.000001 -0.000000 -0.000000 -0.000000 -0.009392 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.038713 22 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.009241 23 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.537096 24 H -0.000000 0.000000 -0.000000 0.000002 0.000000 -0.036457 25 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.003709 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000578 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003703 28 H 0.000001 0.000327 0.000225 0.000073 0.000001 -0.036046 29 H -0.004206 0.003874 -0.000125 0.001094 0.000015 -0.000115 19 20 21 22 23 24 1 C 0.000531 -0.000003 0.000000 0.000002 -0.000516 -0.000007 2 C -0.000760 0.000029 0.000012 -0.000055 0.002590 -0.000044 3 O -0.000916 -0.000011 0.000005 -0.000007 -0.000045 0.000002 4 N -0.054078 0.004960 0.000312 0.004860 -0.053529 -0.010406 5 C 0.002533 -0.000054 0.000014 0.000041 -0.000974 0.004216 6 O -0.000076 -0.000008 0.000005 -0.000036 -0.000481 0.006268 7 C -0.000478 0.000002 0.000000 -0.000002 0.000555 0.000003 8 H 0.000002 -0.000000 0.000000 -0.000000 -0.000007 -0.000002 9 C 0.000016 -0.000000 -0.000000 0.000000 -0.000002 0.000001 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000003 -0.000000 -0.000000 0.000000 0.000002 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C -0.000030 0.000001 0.000000 -0.000000 0.000000 0.000000 15 H -0.000011 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C 0.000017 -0.000000 0.000000 -0.000000 -0.000000 0.000002 17 H 0.000002 -0.000000 -0.000000 -0.000000 0.000001 0.000000 18 C 0.538483 -0.009392 -0.038713 -0.009241 0.537096 -0.036457 19 C 4.936663 0.526502 -0.036511 -0.043502 -0.063061 0.005786 20 C 0.526502 4.866449 0.545839 -0.023587 -0.043355 0.000222 21 C -0.036511 0.545839 4.853016 0.545638 -0.036589 0.004652 22 C -0.043502 -0.023587 0.545638 4.864468 0.527949 -0.040344 23 C -0.063061 -0.043355 -0.036589 0.527949 4.934424 0.352617 24 H 0.005786 0.000222 0.004652 -0.040344 0.352617 0.564655 25 H 0.000769 0.004590 -0.042353 0.358464 -0.038804 -0.005525 26 H 0.004794 -0.042859 0.360304 -0.042784 0.004793 -0.000156 27 H -0.038796 0.358223 -0.042306 0.004577 0.000781 0.000014 28 H 0.351375 -0.040761 0.004692 0.000206 0.005823 -0.000145 29 H 0.000002 0.000000 -0.000000 -0.000000 0.000010 0.000002 25 26 27 28 29 1 C -0.000000 0.000000 -0.000000 -0.000092 0.351062 2 C 0.000000 0.000000 -0.000006 0.004147 -0.025382 3 O -0.000000 0.000000 -0.000004 0.006980 -0.000260 4 N -0.000119 0.000004 -0.000118 -0.011158 0.002026 5 C -0.000007 0.000000 0.000000 -0.000061 0.002756 6 O -0.000004 0.000000 -0.000000 0.000002 -0.000039 7 C -0.000000 0.000000 -0.000000 0.000001 -0.023512 8 H 0.000000 -0.000000 0.000000 0.000000 -0.004159 9 C -0.000000 0.000000 0.000000 0.000001 0.000807 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000081 11 O -0.000000 0.000000 -0.000000 0.000000 0.000841 12 C -0.000000 -0.000000 0.000000 -0.000015 -0.022749 13 H -0.000000 0.000000 -0.000000 0.000001 -0.004206 14 C -0.000000 0.000000 -0.000000 0.000327 0.003874 15 H 0.000000 -0.000000 -0.000000 0.000225 -0.000125 16 C -0.000000 0.000000 -0.000000 0.000073 0.001094 17 H 0.000000 -0.000000 0.000000 0.000001 0.000015 18 C 0.003709 0.000578 0.003703 -0.036046 -0.000115 19 C 0.000769 0.004794 -0.038796 0.351375 0.000002 20 C 0.004590 -0.042859 0.358223 -0.040761 0.000000 21 C -0.042353 0.360304 -0.042306 0.004692 -0.000000 22 C 0.358464 -0.042784 0.004577 0.000206 -0.000000 23 C -0.038804 0.004793 0.000781 0.005823 0.000010 24 H -0.005525 -0.000156 0.000014 -0.000145 0.000002 25 H 0.588038 -0.005475 -0.000188 0.000014 0.000000 26 H -0.005475 0.592872 -0.005481 -0.000156 -0.000000 27 H -0.000188 -0.005481 0.588910 -0.005533 -0.000000 28 H 0.000014 -0.000156 -0.005533 0.567752 0.000003 29 H 0.000000 -0.000000 -0.000000 0.000003 0.529944 Mulliken charges: 1 1 C -0.235813 2 C 0.609258 3 O -0.478801 4 N -0.593801 5 C 0.608602 6 O -0.478888 7 C -0.235788 8 H 0.187189 9 C 0.082194 10 H 0.157625 11 O -0.462882 12 C 0.083539 13 H 0.157150 14 C -0.123019 15 H 0.157886 16 C -0.119218 17 H 0.161472 18 C 0.291410 19 C -0.129253 20 C -0.146785 21 C -0.118020 22 C -0.146648 23 C -0.129277 24 H 0.154649 25 H 0.136890 26 H 0.133565 27 H 0.136225 28 H 0.152345 29 H 0.188192 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047622 2 C 0.609258 3 O -0.478801 4 N -0.593801 5 C 0.608602 6 O -0.478888 7 C -0.048599 9 C 0.239819 11 O -0.462882 12 C 0.240689 14 C 0.034868 16 C 0.042254 18 C 0.291410 19 C 0.023092 20 C -0.010560 21 C 0.015545 22 C -0.009757 23 C 0.025372 APT charges: 1 1 C -0.104245 2 C 0.999342 3 O -0.689272 4 N -0.925060 5 C 0.996885 6 O -0.689662 7 C -0.108280 8 H -0.010624 9 C 0.472851 10 H -0.016639 11 O -0.648562 12 C 0.471807 13 H -0.017429 14 C -0.107030 15 H 0.066737 16 C -0.101942 17 H 0.066783 18 C 0.356935 19 C -0.073846 20 C -0.002064 21 C -0.023541 22 C -0.000506 23 C -0.069324 24 H 0.059677 25 H 0.014383 26 H 0.016944 27 H 0.014391 28 H 0.056673 29 H -0.005381 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.109626 2 C 0.999342 3 O -0.689272 4 N -0.925060 5 C 0.996885 6 O -0.689662 7 C -0.118905 9 C 0.456212 11 O -0.648562 12 C 0.454378 14 C -0.040293 16 C -0.035159 18 C 0.356935 19 C -0.017173 20 C 0.012327 21 C -0.006597 22 C 0.013878 23 C -0.009647 Electronic spatial extent (au): = 4117.3402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0394 Y= -0.0939 Z= 0.4210 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4169 YY= -105.5555 ZZ= -98.2498 XY= -0.1091 XZ= -2.2484 YZ= -7.2079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9905 YY= -5.1480 ZZ= 2.1576 XY= -0.1091 XZ= -2.2484 YZ= -7.2079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.9604 YYY= -6.6129 ZZZ= -4.0006 XYY= 15.7015 XXY= 4.4652 XXZ= 0.6584 XZZ= 17.2492 YZZ= 5.5375 YYZ= 6.5601 XYZ= 14.2660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4009.7939 YYYY= -950.5701 ZZZZ= -485.7911 XXXY= -16.4277 XXXZ= -60.7371 YYYX= 0.2505 YYYZ= -37.1485 ZZZX= -5.6440 ZZZY= 8.2258 XXYY= -735.5726 XXZZ= -771.6402 YYZZ= -228.3415 XXYZ= -14.9659 YYXZ= -1.5947 ZZXY= 8.1353 N-N= 1.301030227226D+03 E-N=-4.512212082756D+03 KE= 8.130288666494D+02 Exact polarizability: 181.943 -0.852 146.356 -11.963 -7.907 98.625 Approx polarizability: 249.212 -3.620 278.723 -21.600 -8.221 158.247 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1368 -2.1877 -0.0002 0.0010 0.0011 0.3850 Low frequencies --- 44.1851 46.2215 77.3092 Diagonal vibrational polarizability: 24.0042432 18.3904958 27.7682230 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 -- 44.1843 46.2210 77.3092 Red. masses -- 6.2497 3.8928 6.0630 Frc consts -- 0.0072 0.0049 0.0214 IR Inten -- 0.6799 0.3572 0.6079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.01 -0.05 0.02 0.01 0.05 -0.02 2 6 -0.02 -0.04 0.13 0.01 -0.03 -0.01 0.04 0.00 0.11 3 8 -0.01 -0.06 0.20 0.01 -0.03 -0.02 0.10 -0.06 0.27 4 7 -0.02 -0.04 0.13 0.00 -0.02 -0.03 -0.00 0.02 0.00 5 6 -0.02 -0.04 0.12 0.01 -0.02 -0.06 -0.03 0.06 -0.09 6 8 0.01 -0.05 0.17 0.03 -0.00 -0.09 -0.08 0.11 -0.26 7 6 -0.04 -0.01 0.00 0.01 -0.03 -0.06 -0.01 0.03 0.04 8 1 -0.14 -0.02 -0.04 0.01 -0.06 -0.09 0.09 0.06 0.12 9 6 0.08 0.04 -0.10 -0.00 0.03 -0.04 -0.08 -0.05 0.11 10 1 0.08 0.06 -0.17 0.01 0.04 -0.10 -0.16 -0.04 0.25 11 8 0.04 0.05 -0.18 -0.01 -0.02 0.03 0.00 0.09 0.03 12 6 0.06 0.03 -0.06 -0.02 -0.01 0.09 0.09 0.03 -0.12 13 1 0.05 0.03 -0.09 -0.03 -0.04 0.16 0.16 0.12 -0.23 14 6 0.20 0.04 -0.00 -0.05 0.09 0.08 0.07 -0.19 -0.13 15 1 0.26 0.05 0.05 -0.08 0.13 0.13 0.14 -0.28 -0.24 16 6 0.21 0.05 -0.03 -0.03 0.12 -0.00 -0.06 -0.23 -0.00 17 1 0.29 0.06 0.01 -0.04 0.18 -0.04 -0.12 -0.37 0.03 18 6 -0.04 -0.01 0.06 0.00 -0.01 -0.01 -0.01 0.01 -0.00 19 6 -0.13 -0.03 -0.05 -0.03 -0.11 -0.19 -0.02 -0.02 -0.06 20 6 -0.16 -0.01 -0.18 -0.02 -0.10 -0.16 -0.02 -0.01 -0.05 21 6 -0.10 0.03 -0.20 0.01 0.00 0.05 -0.01 0.02 0.01 22 6 -0.01 0.06 -0.09 0.04 0.09 0.22 0.00 0.05 0.07 23 6 0.02 0.04 0.04 0.03 0.09 0.19 0.00 0.05 0.06 24 1 0.08 0.06 0.13 0.04 0.16 0.33 0.00 0.07 0.11 25 1 0.04 0.09 -0.10 0.06 0.17 0.38 0.02 0.08 0.12 26 1 -0.13 0.04 -0.30 0.01 0.01 0.07 -0.01 0.03 0.02 27 1 -0.23 -0.04 -0.27 -0.04 -0.17 -0.30 -0.03 -0.03 -0.10 28 1 -0.18 -0.07 -0.04 -0.06 -0.19 -0.35 -0.04 -0.04 -0.11 29 1 -0.13 -0.02 0.00 0.05 -0.11 0.04 -0.09 0.12 -0.06 4 5 6 A A A Frequencies -- 95.7974 144.8475 169.7102 Red. masses -- 6.1581 8.6634 5.2822 Frc consts -- 0.0333 0.1071 0.0896 IR Inten -- 1.0565 8.4027 1.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 -0.01 0.03 -0.09 -0.01 -0.02 0.10 2 6 0.06 -0.09 -0.06 0.02 0.03 0.03 -0.04 0.03 0.00 3 8 0.14 -0.12 -0.04 0.10 -0.08 0.40 -0.03 0.02 0.04 4 7 -0.02 -0.11 -0.13 -0.01 0.11 -0.19 -0.08 0.09 -0.19 5 6 -0.07 -0.11 0.02 0.05 0.04 0.00 -0.02 0.04 -0.00 6 8 -0.11 -0.19 0.15 0.13 -0.06 0.32 -0.03 0.03 -0.02 7 6 -0.05 -0.00 0.01 0.03 0.04 -0.10 0.02 -0.02 0.10 8 1 -0.10 0.03 0.02 0.02 0.04 -0.09 0.03 -0.04 0.09 9 6 -0.08 0.06 0.02 -0.02 -0.01 -0.07 0.10 -0.04 0.04 10 1 -0.15 0.09 0.05 0.03 -0.04 -0.04 0.15 -0.05 -0.02 11 8 -0.00 0.13 0.03 -0.04 -0.08 0.02 0.04 -0.06 -0.05 12 6 0.08 0.07 -0.00 -0.10 -0.02 -0.05 0.01 -0.05 0.05 13 1 0.15 0.11 -0.01 -0.14 -0.06 -0.00 -0.04 -0.06 0.02 14 6 0.06 0.01 -0.02 -0.23 0.03 -0.10 0.15 -0.02 0.11 15 1 0.11 -0.03 -0.04 -0.35 0.07 -0.14 0.21 -0.02 0.17 16 6 -0.04 0.00 0.00 -0.17 0.04 -0.11 0.22 -0.02 0.10 17 1 -0.09 -0.04 -0.00 -0.23 0.08 -0.16 0.36 -0.01 0.17 18 6 -0.02 -0.10 -0.14 0.02 0.07 -0.09 -0.09 0.06 -0.20 19 6 -0.07 -0.03 -0.07 0.11 0.04 -0.08 0.01 0.03 -0.17 20 6 -0.06 0.14 0.09 0.12 -0.04 -0.03 0.06 -0.02 0.01 21 6 0.02 0.23 0.17 0.06 -0.08 0.00 -0.02 -0.04 0.14 22 6 0.07 0.14 0.04 -0.03 -0.04 0.01 -0.14 -0.04 0.05 23 6 0.04 -0.03 -0.11 -0.04 0.04 -0.04 -0.17 0.01 -0.13 24 1 0.08 -0.09 -0.19 -0.10 0.07 -0.04 -0.27 0.04 -0.16 25 1 0.12 0.20 0.08 -0.08 -0.07 0.05 -0.20 -0.06 0.14 26 1 0.04 0.37 0.32 0.07 -0.14 0.03 0.02 -0.06 0.29 27 1 -0.10 0.20 0.16 0.19 -0.06 -0.03 0.16 -0.03 0.06 28 1 -0.13 -0.09 -0.12 0.16 0.08 -0.12 0.07 0.06 -0.24 29 1 0.07 0.04 -0.01 -0.03 0.00 -0.09 0.00 0.01 0.10 7 8 9 A A A Frequencies -- 224.1781 279.9148 281.6444 Red. masses -- 5.2592 7.5920 5.7651 Frc consts -- 0.1557 0.3505 0.2694 IR Inten -- 3.5084 6.7344 2.0881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 -0.04 0.11 0.03 -0.04 0.02 0.00 -0.00 2 6 0.06 0.06 -0.01 0.10 0.00 -0.07 0.01 0.06 0.08 3 8 0.20 -0.00 0.04 0.30 -0.06 -0.10 -0.09 0.10 0.03 4 7 0.02 -0.03 0.08 -0.03 -0.01 -0.07 0.03 0.02 0.17 5 6 -0.04 0.03 0.07 0.07 -0.04 -0.05 0.07 0.06 0.05 6 8 -0.19 0.03 -0.08 0.17 -0.01 -0.02 0.24 0.14 0.01 7 6 0.02 0.11 0.09 0.10 -0.01 -0.04 0.04 0.00 -0.03 8 1 -0.04 0.17 0.12 0.09 0.02 -0.02 0.03 -0.00 -0.04 9 6 0.17 -0.04 -0.00 0.09 -0.01 0.00 0.02 0.01 -0.01 10 1 0.33 -0.12 -0.06 0.09 -0.01 0.02 -0.00 0.02 0.01 11 8 -0.00 -0.19 -0.06 0.11 -0.03 0.07 0.04 0.02 0.03 12 6 -0.17 -0.04 -0.04 0.08 -0.00 0.01 0.05 0.02 -0.01 13 1 -0.34 -0.13 -0.03 0.08 -0.01 0.03 0.07 0.02 -0.01 14 6 -0.18 0.06 -0.03 -0.02 0.02 -0.04 -0.03 0.01 -0.05 15 1 -0.35 0.13 -0.05 -0.12 0.03 -0.09 -0.10 0.01 -0.10 16 6 0.12 0.05 0.02 -0.01 0.02 -0.04 -0.07 0.01 -0.06 17 1 0.25 0.11 0.06 -0.09 0.03 -0.09 -0.18 0.01 -0.11 18 6 0.01 -0.08 0.01 -0.11 0.05 0.05 -0.03 -0.13 -0.05 19 6 -0.04 -0.08 -0.01 -0.18 0.09 0.11 -0.12 -0.18 -0.15 20 6 -0.05 0.00 0.01 -0.20 0.04 0.08 -0.11 -0.04 0.00 21 6 0.01 0.06 0.04 -0.28 -0.06 -0.02 -0.04 0.09 0.19 22 6 0.05 0.01 -0.01 -0.24 -0.04 0.04 -0.02 -0.06 -0.03 23 6 0.05 -0.07 -0.03 -0.20 0.03 0.13 -0.04 -0.19 -0.17 24 1 0.09 -0.10 -0.06 -0.26 0.08 0.17 -0.02 -0.25 -0.25 25 1 0.09 0.04 -0.03 -0.23 -0.05 -0.01 0.02 -0.02 -0.05 26 1 0.01 0.13 0.08 -0.29 -0.13 -0.12 -0.01 0.25 0.42 27 1 -0.09 0.03 0.01 -0.15 0.03 0.10 -0.14 -0.01 0.03 28 1 -0.08 -0.12 -0.03 -0.19 0.09 0.15 -0.19 -0.26 -0.22 29 1 0.02 0.21 -0.03 0.13 0.01 -0.03 -0.04 -0.03 -0.02 10 11 12 A A A Frequencies -- 366.2317 393.1930 417.1204 Red. masses -- 5.1839 6.9363 2.9969 Frc consts -- 0.4097 0.6318 0.3072 IR Inten -- 1.6436 3.1395 0.5049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.05 -0.08 -0.04 0.07 0.00 0.00 -0.00 2 6 -0.01 0.04 -0.10 0.03 -0.05 0.13 0.00 -0.00 -0.00 3 8 0.14 -0.04 -0.00 0.28 -0.08 -0.13 0.01 -0.00 -0.01 4 7 -0.04 0.03 -0.10 0.03 -0.06 0.32 -0.00 -0.00 0.00 5 6 0.00 0.05 -0.08 -0.00 -0.02 0.10 0.00 0.00 0.00 6 8 0.24 0.10 0.02 0.03 0.04 -0.00 0.01 0.01 0.00 7 6 -0.07 0.01 -0.04 -0.08 -0.03 -0.02 0.00 -0.00 -0.00 8 1 0.03 0.04 0.03 -0.14 -0.06 -0.07 0.00 0.00 0.00 9 6 -0.16 -0.00 0.03 -0.12 -0.02 -0.09 0.00 0.00 -0.00 10 1 -0.17 0.01 0.00 -0.12 -0.02 -0.07 0.00 0.00 -0.00 11 8 -0.19 0.03 -0.08 -0.10 -0.02 -0.10 0.00 -0.00 0.00 12 6 -0.18 0.01 0.01 -0.05 -0.05 0.01 0.00 0.00 -0.00 13 1 -0.19 0.01 -0.02 -0.07 -0.04 -0.03 0.00 -0.00 -0.00 14 6 0.05 -0.03 0.13 0.05 -0.05 0.06 -0.00 0.00 -0.00 15 1 0.35 -0.09 0.28 0.19 -0.05 0.17 0.00 -0.00 -0.00 16 6 0.09 -0.04 0.16 -0.11 -0.01 -0.06 -0.00 0.00 -0.00 17 1 0.43 -0.09 0.34 -0.14 0.03 -0.10 0.00 0.00 -0.00 18 6 0.01 -0.09 0.03 -0.03 0.18 -0.01 -0.01 -0.00 0.00 19 6 -0.01 -0.08 0.05 0.06 0.12 -0.13 0.03 0.10 0.19 20 6 -0.03 -0.00 0.02 0.12 -0.01 -0.05 -0.04 -0.10 -0.18 21 6 0.01 0.02 -0.03 0.07 -0.00 0.10 -0.00 -0.00 0.00 22 6 0.06 0.00 -0.02 -0.07 -0.01 -0.04 0.03 0.10 0.19 23 6 0.06 -0.06 0.03 -0.08 0.13 -0.11 -0.04 -0.10 -0.18 24 1 0.13 -0.10 0.02 -0.17 0.16 -0.13 -0.07 -0.21 -0.41 25 1 0.10 0.02 -0.05 -0.18 -0.09 -0.01 0.06 0.20 0.39 26 1 -0.00 0.05 -0.08 0.11 -0.02 0.25 -0.00 0.00 0.00 27 1 -0.09 0.03 0.03 0.21 -0.05 -0.06 -0.08 -0.20 -0.39 28 1 -0.05 -0.11 0.06 0.17 0.19 -0.20 0.07 0.21 0.41 29 1 0.03 0.01 -0.01 -0.14 -0.11 0.06 0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 423.7703 478.4121 530.9322 Red. masses -- 5.1151 4.7019 3.6385 Frc consts -- 0.5412 0.6341 0.6043 IR Inten -- 0.7129 8.7501 3.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.05 -0.06 -0.03 0.19 -0.05 -0.04 0.10 2 6 0.05 0.13 -0.01 -0.02 -0.04 0.09 -0.06 -0.04 0.02 3 8 0.08 0.13 0.02 0.06 -0.04 -0.07 0.04 -0.07 -0.05 4 7 -0.00 0.10 -0.07 -0.11 0.02 -0.12 -0.08 0.06 -0.15 5 6 -0.06 0.13 -0.05 -0.06 0.02 0.14 -0.01 0.04 -0.03 6 8 -0.16 0.04 0.08 0.09 0.16 -0.02 -0.00 0.02 0.01 7 6 0.01 0.05 -0.11 -0.08 -0.05 0.19 -0.01 -0.03 0.06 8 1 0.05 -0.01 -0.16 -0.20 -0.09 0.09 0.04 -0.10 0.01 9 6 -0.04 -0.06 -0.12 0.05 0.00 -0.02 0.04 0.01 0.03 10 1 0.02 -0.11 -0.04 0.07 -0.01 -0.03 0.04 0.01 0.01 11 8 0.01 -0.12 -0.01 0.02 0.01 -0.10 0.02 0.02 -0.03 12 6 0.05 -0.13 0.09 0.05 -0.02 0.00 0.04 0.00 0.01 13 1 0.00 -0.12 -0.00 0.04 -0.01 -0.03 0.05 0.01 0.00 14 6 0.21 -0.10 0.16 -0.02 0.01 -0.05 -0.02 0.01 -0.04 15 1 0.44 -0.10 0.36 -0.26 0.07 -0.16 -0.21 0.04 -0.14 16 6 -0.16 -0.01 -0.15 -0.08 0.03 -0.10 0.01 0.00 -0.01 17 1 -0.32 0.09 -0.27 -0.38 0.08 -0.27 -0.15 0.01 -0.09 18 6 0.02 -0.06 0.04 -0.06 -0.12 -0.14 0.03 0.09 0.27 19 6 -0.02 -0.06 0.04 0.02 -0.05 0.05 0.03 -0.04 0.04 20 6 -0.05 0.01 0.00 0.03 0.02 0.09 -0.01 -0.05 -0.11 21 6 -0.03 0.02 -0.01 0.05 -0.04 -0.14 0.06 0.10 0.14 22 6 0.02 0.00 -0.00 0.07 0.06 0.05 -0.01 -0.03 -0.13 23 6 0.03 -0.07 0.03 0.05 -0.00 0.03 0.01 -0.02 0.04 24 1 0.06 -0.09 0.01 0.14 0.03 0.15 0.01 -0.18 -0.25 25 1 0.07 0.03 -0.04 0.09 0.12 0.18 -0.05 -0.17 -0.42 26 1 -0.03 0.04 -0.04 0.03 -0.07 -0.24 0.06 0.10 0.16 27 1 -0.09 0.01 -0.01 -0.01 0.11 0.23 -0.11 -0.18 -0.40 28 1 -0.07 -0.10 0.04 0.05 0.01 0.17 -0.04 -0.19 -0.24 29 1 0.09 -0.11 0.08 -0.13 0.07 0.15 -0.08 -0.01 0.08 16 17 18 A A A Frequencies -- 572.8586 583.5024 615.4907 Red. masses -- 4.1519 7.5398 11.0738 Frc consts -- 0.8028 1.5125 2.4717 IR Inten -- 0.6584 14.9708 14.8277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.12 -0.11 0.06 -0.12 0.01 0.06 0.07 2 6 0.04 0.00 0.23 -0.13 -0.03 0.01 0.01 0.34 0.16 3 8 0.07 0.07 -0.08 0.05 -0.09 -0.04 0.12 0.39 0.07 4 7 0.01 0.05 0.01 -0.18 -0.01 0.05 -0.19 0.01 -0.02 5 6 -0.02 0.14 -0.18 -0.15 0.04 -0.01 0.00 -0.36 -0.04 6 8 -0.08 0.01 0.10 0.02 0.11 0.04 0.11 -0.34 -0.16 7 6 0.02 -0.04 -0.15 -0.11 -0.00 -0.17 -0.00 -0.12 0.00 8 1 0.26 -0.25 -0.24 -0.21 0.04 -0.18 -0.19 -0.00 0.04 9 6 -0.03 0.01 -0.01 0.03 0.01 -0.08 -0.03 -0.01 -0.02 10 1 -0.09 0.05 -0.05 -0.03 0.05 -0.15 -0.08 0.03 -0.06 11 8 -0.01 0.06 -0.01 0.18 -0.12 0.40 -0.01 0.02 -0.04 12 6 0.02 -0.00 0.02 0.04 0.04 -0.06 -0.01 0.00 0.00 13 1 0.08 0.01 0.08 0.00 0.04 -0.12 -0.03 0.00 -0.02 14 6 -0.15 -0.02 -0.09 0.07 0.01 -0.06 -0.03 -0.00 -0.01 15 1 -0.33 -0.02 -0.23 0.26 -0.02 0.05 -0.06 -0.00 -0.03 16 6 0.14 -0.07 0.06 0.11 0.01 -0.04 0.01 -0.00 0.00 17 1 0.31 -0.14 0.17 0.35 -0.04 0.10 0.01 0.00 0.00 18 6 0.01 -0.03 -0.05 -0.15 -0.02 0.02 -0.18 -0.02 0.06 19 6 -0.00 -0.01 -0.01 0.02 -0.09 0.03 0.04 -0.12 0.08 20 6 -0.00 0.02 0.02 0.05 -0.07 0.04 0.05 -0.08 0.02 21 6 -0.02 -0.01 -0.04 0.17 0.01 -0.05 0.17 0.04 -0.03 22 6 0.01 0.01 0.03 0.02 0.09 -0.04 -0.03 0.12 -0.06 23 6 0.01 -0.03 0.00 -0.01 0.08 -0.04 -0.05 0.07 -0.03 24 1 0.01 -0.00 0.05 0.12 0.04 -0.02 0.13 -0.02 -0.05 25 1 0.05 0.06 0.09 -0.08 0.03 0.02 -0.14 0.03 -0.04 26 1 -0.03 -0.01 -0.04 0.17 0.01 -0.04 0.18 -0.01 -0.04 27 1 0.01 0.06 0.09 -0.06 -0.00 0.07 -0.13 -0.03 -0.04 28 1 -0.02 -0.01 0.06 0.14 -0.00 -0.00 0.14 -0.08 -0.04 29 1 -0.23 -0.35 0.08 -0.25 -0.02 -0.15 -0.17 -0.07 0.03 19 20 21 A A A Frequencies -- 622.6197 632.6745 667.4275 Red. masses -- 5.0104 6.0484 3.1504 Frc consts -- 1.1444 1.4264 0.8269 IR Inten -- 19.7326 2.6674 3.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.13 -0.13 0.05 -0.04 -0.03 -0.01 -0.01 0.05 2 6 0.11 0.06 -0.18 0.03 0.05 -0.08 0.06 -0.03 0.15 3 8 0.03 0.06 0.07 0.02 0.05 0.03 -0.00 0.05 -0.03 4 7 0.02 0.04 0.03 -0.03 0.02 -0.03 0.04 0.03 -0.12 5 6 -0.11 -0.01 0.18 -0.05 -0.00 0.02 0.05 -0.06 0.15 6 8 -0.04 0.12 -0.00 -0.01 0.04 0.01 0.00 -0.01 -0.05 7 6 -0.14 -0.17 0.03 -0.05 -0.06 0.01 -0.02 -0.03 0.05 8 1 -0.29 -0.08 0.06 -0.08 -0.04 0.02 -0.22 -0.03 -0.03 9 6 -0.12 -0.03 -0.11 -0.03 -0.01 -0.03 -0.08 0.03 -0.10 10 1 -0.25 0.07 -0.24 -0.08 0.02 -0.08 -0.12 0.05 -0.09 11 8 -0.00 0.04 0.00 0.00 0.02 -0.02 0.02 -0.03 0.11 12 6 0.13 -0.08 0.08 0.06 -0.04 0.05 -0.07 0.02 -0.09 13 1 0.27 -0.08 0.26 0.11 -0.03 0.10 -0.11 0.00 -0.09 14 6 -0.12 -0.01 -0.03 -0.04 -0.01 -0.01 -0.04 0.02 -0.07 15 1 -0.25 0.03 -0.07 -0.18 0.02 -0.07 0.50 -0.08 0.21 16 6 0.11 -0.02 0.02 0.05 -0.01 0.01 -0.03 0.02 -0.07 17 1 0.22 -0.01 0.07 0.01 0.00 -0.01 0.52 -0.04 0.22 18 6 0.02 -0.02 0.03 -0.04 0.12 -0.03 0.09 0.01 -0.02 19 6 0.08 -0.02 0.02 -0.24 0.15 -0.00 -0.00 0.08 -0.01 20 6 0.06 0.07 -0.06 -0.20 -0.24 0.12 -0.02 0.04 -0.04 21 6 -0.01 0.04 0.00 0.05 -0.09 0.09 -0.09 0.00 0.05 22 6 -0.09 0.05 -0.03 0.26 -0.18 0.01 0.04 -0.08 0.02 23 6 -0.06 -0.04 0.05 0.18 0.21 -0.11 0.05 -0.05 0.05 24 1 -0.03 -0.06 0.04 0.06 0.24 -0.15 -0.05 -0.05 -0.03 25 1 -0.06 0.05 -0.08 0.12 -0.30 0.01 0.10 -0.07 -0.11 26 1 0.01 -0.07 0.06 -0.01 0.25 -0.09 -0.10 0.01 -0.01 27 1 0.02 0.06 -0.10 -0.10 -0.32 0.06 0.06 -0.04 -0.12 28 1 0.04 -0.05 0.02 -0.11 0.21 -0.11 -0.08 -0.00 -0.03 29 1 0.33 -0.02 -0.09 0.13 -0.02 -0.01 -0.19 0.05 -0.01 22 23 24 A A A Frequencies -- 700.9002 726.4808 743.0699 Red. masses -- 2.1383 2.4734 3.7730 Frc consts -- 0.6189 0.7691 1.2274 IR Inten -- 17.1367 28.9269 15.4421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.09 -0.04 0.00 0.12 0.14 0.11 2 6 -0.02 0.01 -0.01 0.02 -0.04 0.00 0.13 -0.09 0.05 3 8 0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.09 0.00 -0.00 4 7 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.11 -0.00 5 6 0.02 -0.00 0.03 0.03 0.04 0.03 -0.12 -0.04 -0.09 6 8 -0.01 -0.00 -0.01 -0.03 0.03 0.01 0.09 0.01 0.01 7 6 0.01 -0.02 0.00 0.10 0.03 0.02 -0.11 0.19 -0.05 8 1 0.00 -0.01 0.01 0.12 0.01 0.00 -0.25 0.24 -0.06 9 6 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.08 10 1 -0.02 0.01 -0.01 -0.01 -0.04 0.15 0.08 -0.02 0.03 11 8 -0.00 0.01 0.00 0.06 0.03 -0.10 -0.00 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.10 13 1 0.02 0.00 0.01 -0.01 -0.05 0.14 -0.07 0.00 -0.02 14 6 0.00 0.00 -0.00 -0.13 0.01 -0.01 -0.07 -0.12 0.04 15 1 0.01 0.00 0.00 0.53 -0.16 0.24 -0.18 -0.06 0.04 16 6 -0.00 0.00 0.00 -0.12 -0.01 -0.02 0.07 -0.08 -0.08 17 1 0.01 0.00 0.01 0.53 -0.00 0.29 0.11 -0.02 -0.09 18 6 0.02 0.07 0.11 -0.08 -0.01 0.02 -0.01 -0.02 -0.04 19 6 -0.02 -0.03 -0.09 -0.02 -0.08 0.04 0.01 0.03 0.03 20 6 0.02 0.07 0.14 -0.02 -0.08 0.05 0.02 0.01 0.01 21 6 -0.02 -0.05 -0.09 0.10 0.01 -0.02 0.02 0.02 0.05 22 6 0.03 0.07 0.14 -0.04 0.08 -0.03 -0.02 0.02 0.01 23 6 -0.01 -0.04 -0.09 -0.04 0.07 -0.03 -0.01 0.04 0.03 24 1 -0.08 -0.23 -0.47 0.04 0.04 -0.02 -0.06 -0.06 -0.18 25 1 -0.02 -0.06 -0.09 -0.14 0.01 0.02 -0.10 -0.15 -0.30 26 1 -0.09 -0.24 -0.49 0.09 0.01 -0.02 -0.04 -0.18 -0.29 27 1 -0.01 -0.06 -0.09 -0.14 -0.04 0.04 -0.03 -0.15 -0.31 28 1 -0.09 -0.23 -0.47 0.05 -0.03 0.00 -0.01 -0.07 -0.19 29 1 -0.01 -0.01 -0.01 0.11 -0.02 0.01 0.26 0.13 0.16 25 26 27 A A A Frequencies -- 765.9359 781.9620 787.8793 Red. masses -- 2.8857 3.8847 5.0085 Frc consts -- 0.9974 1.3995 1.8318 IR Inten -- 18.2729 10.8686 0.6709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 -0.05 -0.06 0.02 -0.16 0.04 -0.00 2 6 -0.08 0.03 -0.10 -0.07 0.03 -0.05 -0.18 0.11 -0.10 3 8 0.01 -0.04 0.02 0.02 -0.03 0.01 0.06 -0.01 0.02 4 7 -0.01 0.03 -0.02 0.05 0.03 -0.01 -0.07 -0.01 0.07 5 6 0.07 -0.03 0.07 0.19 0.02 0.20 -0.01 -0.02 0.02 6 8 0.00 -0.03 -0.04 -0.06 0.00 -0.04 0.01 -0.02 -0.01 7 6 0.01 0.08 -0.04 0.14 0.04 -0.08 -0.03 -0.04 -0.10 8 1 -0.13 0.04 -0.14 0.06 -0.02 -0.17 -0.09 -0.02 -0.10 9 6 0.01 0.07 -0.09 0.01 0.09 -0.06 0.11 -0.07 -0.00 10 1 -0.03 0.07 0.01 0.02 0.08 -0.04 -0.05 -0.02 0.12 11 8 0.01 0.06 0.02 -0.12 0.06 0.07 0.22 0.08 -0.09 12 6 -0.02 -0.00 0.11 -0.07 -0.01 0.03 0.05 0.08 0.12 13 1 0.01 0.06 0.02 0.06 0.09 -0.03 -0.03 0.03 0.14 14 6 -0.07 -0.12 0.01 0.04 -0.07 0.00 -0.13 -0.06 0.08 15 1 -0.10 -0.09 0.02 -0.26 0.02 -0.09 0.17 -0.22 0.04 16 6 0.06 -0.08 -0.10 0.08 -0.04 -0.04 -0.11 -0.06 0.05 17 1 0.19 -0.06 -0.05 -0.14 -0.12 -0.11 0.23 0.08 0.15 18 6 0.03 0.06 0.12 -0.05 -0.08 -0.15 0.02 -0.06 -0.13 19 6 -0.01 -0.03 -0.07 -0.00 -0.02 0.09 0.03 0.09 -0.00 20 6 -0.01 0.00 -0.01 -0.02 -0.05 0.03 0.04 0.10 -0.06 21 6 -0.03 -0.04 -0.08 0.06 0.05 0.07 -0.08 0.03 0.08 22 6 0.01 -0.02 -0.00 -0.04 0.05 -0.02 0.07 -0.09 0.04 23 6 -0.00 -0.04 -0.06 -0.02 0.05 0.05 0.06 -0.06 0.08 24 1 0.04 0.05 0.14 0.01 -0.01 -0.05 -0.02 -0.09 -0.02 25 1 0.10 0.20 0.40 -0.15 -0.15 -0.33 0.13 -0.16 -0.32 26 1 0.06 0.21 0.39 -0.02 -0.17 -0.37 -0.14 -0.16 -0.28 27 1 0.08 0.21 0.40 -0.17 -0.21 -0.34 0.12 -0.08 -0.32 28 1 0.01 0.06 0.13 -0.00 -0.08 -0.06 -0.02 0.04 -0.04 29 1 0.13 0.00 0.18 -0.01 -0.20 0.05 -0.14 -0.13 0.03 28 29 30 A A A Frequencies -- 805.4778 842.6048 856.8167 Red. masses -- 4.5081 1.2544 2.3049 Frc consts -- 1.7233 0.5247 0.9970 IR Inten -- 8.4688 0.0301 5.5426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.21 0.00 -0.00 -0.00 0.05 -0.06 0.08 2 6 0.07 -0.09 0.21 0.00 -0.00 0.00 0.05 0.01 -0.06 3 8 -0.03 -0.00 -0.06 0.00 0.00 0.00 -0.00 0.02 0.02 4 7 -0.02 0.04 -0.13 -0.00 0.00 -0.00 0.00 -0.01 -0.01 5 6 0.04 -0.05 0.20 0.00 0.00 0.00 -0.04 -0.03 0.05 6 8 -0.02 0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.03 -0.00 7 6 -0.02 0.09 -0.18 0.00 0.00 -0.00 -0.05 -0.01 -0.10 8 1 -0.24 0.37 -0.01 0.00 0.00 0.00 -0.23 -0.11 -0.28 9 6 0.05 -0.09 -0.03 0.00 0.00 0.00 0.08 0.08 0.01 10 1 0.08 -0.11 -0.02 0.01 -0.00 0.00 0.25 0.02 -0.07 11 8 0.01 0.01 -0.06 -0.01 0.00 0.00 0.01 -0.06 -0.02 12 6 0.07 0.08 0.01 0.00 -0.00 0.00 -0.09 0.08 0.03 13 1 0.09 0.08 0.05 0.01 0.00 0.00 -0.27 -0.03 0.05 14 6 -0.03 -0.05 0.18 0.00 -0.00 -0.00 0.08 0.05 -0.12 15 1 -0.30 -0.06 -0.05 -0.00 0.00 0.00 0.25 -0.17 -0.37 16 6 -0.03 -0.05 0.18 0.00 -0.00 -0.00 -0.08 -0.03 0.13 17 1 -0.30 0.10 -0.01 -0.00 -0.00 -0.01 -0.26 -0.35 0.20 18 6 0.01 0.03 0.05 -0.00 -0.00 -0.00 0.00 0.01 0.02 19 6 -0.01 -0.01 -0.01 -0.02 -0.04 -0.08 -0.00 0.01 -0.00 20 6 -0.01 -0.02 0.00 -0.01 -0.03 -0.05 0.00 0.00 -0.00 21 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 22 6 -0.00 0.00 -0.01 0.01 0.03 0.05 -0.00 0.00 -0.00 23 6 -0.01 0.00 -0.02 0.01 0.04 0.08 -0.00 0.01 -0.00 24 1 0.01 0.00 0.00 -0.09 -0.24 -0.47 -0.01 -0.01 -0.03 25 1 0.01 0.07 0.15 -0.07 -0.20 -0.39 -0.00 0.01 0.02 26 1 0.04 0.10 0.17 0.00 -0.00 -0.01 0.01 0.02 0.05 27 1 -0.00 0.06 0.15 0.07 0.19 0.39 0.01 0.01 0.03 28 1 -0.01 -0.02 -0.00 0.08 0.24 0.48 -0.00 0.00 -0.02 29 1 -0.22 -0.25 -0.24 0.00 -0.01 -0.00 0.24 -0.24 0.16 31 32 33 A A A Frequencies -- 871.9868 893.8650 919.0289 Red. masses -- 2.9565 4.9924 1.4077 Frc consts -- 1.3245 2.3502 0.7005 IR Inten -- 71.6771 9.9601 2.7303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.07 0.05 -0.12 -0.11 0.01 -0.00 -0.01 2 6 0.04 -0.02 -0.03 0.09 -0.01 0.02 0.01 -0.01 0.01 3 8 -0.02 -0.00 0.01 0.01 0.05 0.01 -0.00 -0.00 -0.00 4 7 0.08 0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.03 -0.01 5 6 0.04 0.03 -0.02 -0.09 -0.00 -0.03 -0.00 -0.01 -0.01 6 8 -0.02 -0.00 0.01 -0.01 0.04 0.02 -0.00 -0.01 -0.00 7 6 0.00 -0.08 0.03 -0.05 -0.16 0.03 -0.02 -0.01 0.01 8 1 0.10 -0.18 -0.02 -0.09 -0.24 -0.06 -0.04 -0.00 -0.00 9 6 -0.14 -0.04 -0.10 0.27 0.01 0.09 0.02 0.00 -0.01 10 1 -0.47 0.14 -0.18 0.14 0.05 0.26 0.03 -0.00 -0.02 11 8 0.21 0.01 -0.02 -0.00 0.19 0.06 -0.00 0.00 0.00 12 6 -0.14 0.08 -0.07 -0.27 0.06 -0.07 -0.01 0.01 -0.00 13 1 -0.45 -0.02 -0.24 -0.13 0.19 -0.18 -0.00 0.02 -0.01 14 6 0.02 -0.03 0.09 -0.03 -0.12 0.12 -0.01 -0.01 0.00 15 1 -0.30 -0.00 -0.12 0.09 -0.04 0.38 0.05 -0.02 0.02 16 6 0.02 -0.03 0.08 0.03 -0.03 -0.17 0.00 -0.01 0.00 17 1 -0.28 0.09 -0.11 -0.10 0.19 -0.33 -0.05 0.00 -0.03 18 6 0.02 0.00 -0.00 0.00 0.01 0.02 0.01 0.03 0.06 19 6 -0.01 -0.03 0.01 0.00 0.01 0.01 -0.01 -0.05 -0.09 20 6 -0.02 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 21 6 0.02 0.00 -0.01 -0.00 -0.01 -0.02 0.02 0.04 0.08 22 6 -0.04 0.04 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 23 6 -0.02 0.03 -0.01 -0.00 0.01 0.00 -0.02 -0.04 -0.09 24 1 -0.02 0.02 -0.03 -0.02 -0.02 -0.07 0.10 0.24 0.49 25 1 -0.08 0.00 -0.00 -0.01 0.02 0.04 -0.01 -0.03 -0.07 26 1 0.02 0.00 -0.00 0.02 0.04 0.10 -0.09 -0.24 -0.50 27 1 -0.07 -0.02 0.04 0.02 0.01 0.02 -0.03 -0.05 -0.09 28 1 -0.01 -0.02 0.03 -0.01 -0.03 -0.08 0.08 0.24 0.50 29 1 0.08 0.18 0.08 0.09 -0.23 -0.09 0.02 0.01 -0.00 34 35 36 A A A Frequencies -- 938.1130 940.4737 962.6013 Red. masses -- 1.4058 2.9277 1.3500 Frc consts -- 0.7289 1.5257 0.7370 IR Inten -- 1.3901 52.6623 0.0253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.09 -0.05 -0.08 0.00 -0.00 0.00 2 6 -0.01 -0.00 0.01 -0.04 -0.01 0.06 -0.00 0.00 -0.00 3 8 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 4 7 0.00 0.01 0.00 -0.10 0.00 -0.00 0.00 0.00 0.00 5 6 0.01 0.01 -0.02 -0.04 -0.03 0.05 -0.00 -0.00 -0.00 6 8 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 7 6 0.01 0.00 0.03 0.08 0.08 -0.03 0.00 0.00 0.00 8 1 0.02 0.02 0.05 0.11 0.29 0.18 -0.01 -0.00 -0.01 9 6 0.00 0.01 -0.04 -0.12 0.08 0.11 0.00 0.00 -0.00 10 1 -0.01 0.03 -0.12 -0.32 0.13 0.32 0.01 0.00 -0.01 11 8 -0.00 0.01 0.00 0.12 0.02 -0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.04 -0.12 -0.13 0.05 0.00 -0.00 -0.01 13 1 0.03 -0.02 0.10 -0.31 -0.31 0.20 0.01 0.00 -0.01 14 6 -0.11 0.01 -0.06 0.05 0.03 -0.06 -0.00 -0.00 0.00 15 1 0.62 -0.16 0.24 -0.08 0.16 0.05 0.00 0.00 0.02 16 6 0.11 -0.02 0.06 0.07 0.01 -0.06 -0.00 -0.00 0.00 17 1 -0.61 -0.00 -0.29 -0.16 -0.16 -0.10 -0.01 -0.01 0.00 18 6 -0.00 -0.00 -0.01 -0.05 -0.00 0.02 -0.00 0.00 0.00 19 6 0.00 -0.00 0.01 0.01 0.02 -0.02 0.02 0.03 0.07 20 6 -0.00 -0.00 0.00 0.03 0.05 -0.03 -0.01 -0.04 -0.09 21 6 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 0.05 -0.05 0.02 0.02 0.04 0.08 23 6 0.00 0.00 0.01 0.01 -0.03 0.00 -0.01 -0.03 -0.07 24 1 -0.01 -0.02 -0.04 0.04 -0.01 0.05 0.07 0.20 0.38 25 1 0.00 0.01 0.01 0.10 -0.02 -0.00 -0.08 -0.24 -0.47 26 1 0.00 0.02 0.03 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 27 1 -0.01 -0.00 -0.00 0.08 0.03 -0.03 0.09 0.25 0.48 28 1 -0.00 -0.02 -0.03 0.02 0.04 0.01 -0.06 -0.19 -0.38 29 1 -0.02 0.07 -0.02 0.12 -0.34 -0.03 -0.01 0.01 -0.00 37 38 39 A A A Frequencies -- 966.4705 989.5619 990.1286 Red. masses -- 3.0619 3.2652 2.6770 Frc consts -- 1.6851 1.8838 1.5463 IR Inten -- 19.4951 2.8800 0.9445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.02 0.16 0.02 0.07 -0.00 -0.05 0.14 2 6 0.04 -0.02 0.02 -0.03 -0.01 -0.00 0.02 0.02 -0.09 3 8 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.01 0.02 4 7 0.08 0.01 -0.03 -0.14 -0.02 0.03 0.03 -0.02 -0.01 5 6 0.04 0.00 0.03 -0.04 -0.01 0.04 -0.01 -0.03 0.08 6 8 -0.01 -0.00 -0.01 -0.01 0.03 0.01 0.00 0.01 -0.01 7 6 -0.10 -0.04 -0.05 0.15 -0.03 -0.02 -0.06 0.06 -0.15 8 1 0.07 0.11 0.18 0.36 -0.01 0.09 -0.09 -0.03 -0.24 9 6 -0.02 -0.19 0.10 -0.04 -0.16 -0.08 -0.06 -0.06 0.16 10 1 -0.22 -0.13 0.27 -0.02 -0.18 -0.07 -0.03 -0.14 0.45 11 8 -0.02 -0.00 0.00 -0.10 -0.01 0.03 0.02 -0.02 -0.01 12 6 -0.03 0.09 0.19 -0.01 0.18 -0.05 0.07 -0.02 -0.16 13 1 -0.22 -0.05 0.30 -0.01 0.24 -0.17 0.04 0.07 -0.43 14 6 0.06 0.05 -0.12 -0.00 0.01 0.00 -0.08 0.04 0.01 15 1 0.18 -0.15 -0.39 0.09 -0.18 -0.25 0.08 0.19 0.41 16 6 0.06 0.03 -0.13 0.03 0.01 0.01 0.07 0.04 0.01 17 1 0.17 0.35 -0.24 0.03 0.44 -0.20 -0.11 0.25 -0.17 18 6 0.06 0.00 -0.01 -0.11 -0.01 0.03 0.02 0.00 0.01 19 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.05 0.02 0.05 0.08 -0.05 -0.01 -0.02 0.00 21 6 0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.01 22 6 -0.04 0.05 -0.01 0.07 -0.08 0.02 -0.02 0.01 -0.01 23 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.00 24 1 -0.02 0.04 0.02 0.03 -0.03 0.01 -0.00 0.00 -0.01 25 1 -0.08 0.01 -0.03 0.12 -0.04 0.03 -0.02 0.03 0.04 26 1 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 -0.04 -0.05 27 1 -0.06 -0.01 0.07 0.10 0.08 -0.03 0.00 0.00 0.05 28 1 -0.02 -0.04 -0.00 0.02 0.03 -0.04 0.00 0.01 0.00 29 1 0.07 -0.20 0.08 0.37 -0.10 0.15 -0.05 -0.15 0.14 40 41 42 A A A Frequencies -- 992.5069 1021.6684 1040.9139 Red. masses -- 1.2565 6.1519 2.2744 Frc consts -- 0.7293 3.7834 1.4519 IR Inten -- 0.1943 0.7056 17.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 0.20 -0.01 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.05 3 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 7 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.04 -0.00 -0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.06 6 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 7 6 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.16 -0.12 8 1 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.17 -0.48 -0.35 9 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 0.02 0.08 10 1 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.07 0.07 0.05 11 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 12 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.06 0.05 13 1 -0.00 0.01 -0.02 -0.00 -0.01 0.00 -0.06 -0.09 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 15 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.13 0.18 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 17 1 -0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.21 0.07 18 6 -0.00 -0.00 -0.00 0.03 0.00 -0.01 -0.03 -0.00 0.01 19 6 -0.00 -0.01 -0.02 -0.24 0.31 -0.11 -0.00 -0.01 0.00 20 6 0.01 0.03 0.07 -0.01 -0.05 0.03 0.01 0.04 -0.02 21 6 -0.01 -0.04 -0.08 0.36 0.03 -0.08 0.01 -0.00 -0.00 22 6 0.01 0.03 0.07 -0.03 0.05 -0.02 0.02 -0.03 0.01 23 6 -0.01 -0.01 -0.02 -0.12 -0.33 0.19 -0.00 0.01 -0.00 24 1 0.04 0.10 0.21 -0.05 -0.35 0.25 -0.02 0.02 0.00 25 1 -0.08 -0.23 -0.45 0.00 0.05 -0.05 -0.00 -0.05 0.03 26 1 0.09 0.27 0.52 0.37 0.03 -0.08 0.01 -0.01 0.00 27 1 -0.08 -0.22 -0.44 0.03 -0.04 0.05 -0.01 0.05 -0.03 28 1 0.03 0.10 0.20 -0.20 0.33 -0.20 -0.02 -0.02 0.02 29 1 0.01 -0.01 0.01 0.01 0.03 -0.00 0.15 0.59 -0.01 43 44 45 A A A Frequencies -- 1049.3899 1061.2092 1070.8646 Red. masses -- 7.2644 2.1060 3.6219 Frc consts -- 4.7133 1.3973 2.4471 IR Inten -- 17.6152 3.3358 6.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.11 -0.02 -0.03 0.00 0.16 -0.01 -0.00 2 6 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.11 -0.02 0.07 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.04 4 7 0.00 -0.07 -0.02 0.04 0.01 -0.00 -0.00 0.27 0.09 5 6 0.02 0.01 0.01 0.02 0.01 -0.01 0.11 0.02 -0.06 6 8 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.09 -0.02 7 6 -0.05 0.11 -0.06 -0.03 0.02 0.01 -0.16 -0.02 -0.01 8 1 0.01 0.17 0.03 -0.09 0.06 0.02 -0.50 0.17 0.02 9 6 0.12 -0.34 -0.15 0.00 -0.00 -0.00 0.01 -0.03 0.04 10 1 0.05 -0.29 -0.27 0.01 -0.01 0.02 0.06 -0.06 0.07 11 8 -0.00 0.33 0.10 0.01 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.11 -0.37 -0.08 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 13 1 -0.04 -0.40 0.06 0.01 -0.00 0.01 -0.07 -0.02 -0.09 14 6 0.07 0.12 -0.08 -0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.02 0.08 -0.20 0.01 -0.01 -0.01 -0.02 0.04 0.04 16 6 -0.07 0.05 0.14 -0.00 0.00 0.00 -0.00 0.01 0.00 17 1 -0.02 -0.05 0.21 0.00 0.02 -0.01 0.02 0.04 -0.01 18 6 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.02 0.02 -0.08 19 6 -0.01 0.00 -0.01 -0.04 -0.06 0.04 0.05 -0.03 0.03 20 6 0.01 0.00 -0.00 -0.01 0.15 -0.07 -0.03 -0.04 0.03 21 6 -0.01 -0.01 0.01 0.15 0.01 -0.03 -0.01 0.04 -0.02 22 6 -0.01 0.01 -0.00 0.04 -0.15 0.07 0.04 -0.02 0.00 23 6 0.01 0.01 -0.01 -0.06 0.05 -0.01 -0.03 -0.04 0.05 24 1 0.03 0.01 0.01 -0.39 0.18 -0.04 -0.12 -0.07 -0.05 25 1 -0.02 0.00 -0.00 -0.25 -0.35 0.23 0.16 0.06 -0.05 26 1 0.00 -0.04 0.02 0.16 0.02 -0.04 -0.05 0.25 -0.12 27 1 0.03 -0.01 -0.01 -0.38 0.31 -0.09 -0.13 -0.00 0.03 28 1 -0.00 0.02 0.02 -0.31 -0.23 0.18 0.12 -0.03 -0.11 29 1 -0.02 0.14 0.08 -0.05 -0.05 -0.00 0.50 0.19 0.08 46 47 48 A A A Frequencies -- 1111.1665 1120.0328 1166.1129 Red. masses -- 1.1673 1.6205 1.4755 Frc consts -- 0.8492 1.1977 1.1821 IR Inten -- 5.5902 2.5423 17.5135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.04 0.01 0.01 0.00 -0.07 -0.01 2 6 0.00 0.00 -0.00 0.05 -0.01 -0.02 0.01 0.00 -0.01 3 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 7 -0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.05 -0.02 0.02 0.01 0.00 -0.01 6 8 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 7 6 0.01 0.03 0.01 0.04 0.01 -0.00 0.00 0.06 0.03 8 1 -0.14 -0.20 -0.28 0.14 -0.06 -0.02 -0.11 -0.20 -0.27 9 6 -0.02 0.06 0.01 0.00 -0.00 -0.01 -0.04 -0.09 -0.06 10 1 0.02 -0.01 0.25 -0.01 -0.00 -0.01 0.12 -0.27 0.37 11 8 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 12 6 -0.02 -0.05 -0.03 -0.00 -0.01 0.01 -0.04 0.10 0.00 13 1 0.02 -0.14 0.21 0.00 -0.00 0.01 0.12 0.02 0.46 14 6 0.01 -0.03 0.02 0.00 0.00 -0.00 0.03 0.05 0.00 15 1 0.09 -0.33 -0.42 -0.00 -0.00 -0.01 -0.12 0.25 0.22 16 6 0.01 0.02 0.04 0.00 0.00 0.00 0.03 -0.04 -0.03 17 1 0.08 0.51 -0.16 -0.00 -0.02 0.01 -0.11 -0.33 0.03 18 6 -0.01 -0.00 0.00 -0.01 0.04 -0.01 -0.03 -0.00 0.01 19 6 0.00 0.00 -0.00 0.11 -0.03 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.04 -0.05 0.03 0.01 0.01 -0.00 21 6 -0.00 0.00 0.00 -0.01 0.08 -0.04 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.06 -0.05 0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.09 -0.04 0.04 -0.00 -0.00 0.00 24 1 0.01 -0.01 0.00 -0.46 0.11 0.03 0.04 -0.02 0.00 25 1 0.02 0.01 -0.01 0.23 0.06 -0.07 0.02 0.01 -0.01 26 1 -0.00 0.00 -0.00 -0.09 0.50 -0.24 -0.00 -0.00 0.00 27 1 0.01 -0.00 -0.00 -0.25 0.03 0.03 0.03 -0.00 -0.00 28 1 0.01 0.01 -0.01 0.42 0.18 -0.16 0.02 0.02 -0.01 29 1 -0.15 0.32 -0.11 -0.14 -0.06 -0.02 -0.13 0.32 -0.10 49 50 51 A A A Frequencies -- 1194.0914 1196.2783 1205.6754 Red. masses -- 1.6528 1.8950 2.3552 Frc consts -- 1.3885 1.5978 2.0172 IR Inten -- 84.8862 103.1340 33.7454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.05 0.03 0.00 0.07 0.04 0.00 2 6 0.08 -0.05 -0.04 0.10 -0.05 -0.05 -0.13 0.03 0.04 3 8 -0.01 -0.02 -0.00 -0.01 -0.03 -0.00 0.01 -0.02 -0.01 4 7 -0.00 0.13 0.04 -0.00 0.16 0.04 -0.03 0.00 0.01 5 6 -0.08 -0.06 0.01 -0.09 -0.07 0.01 -0.13 -0.06 0.02 6 8 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 0.02 0.00 7 6 0.04 0.02 0.01 0.05 0.02 0.01 0.08 -0.03 -0.01 8 1 0.14 -0.10 -0.06 0.15 -0.12 -0.08 0.04 -0.04 -0.04 9 6 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 10 1 0.05 -0.05 0.04 0.07 -0.06 0.06 0.07 -0.08 0.13 11 8 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 12 6 0.00 -0.02 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.02 13 1 -0.06 -0.02 -0.07 -0.08 -0.02 -0.09 0.06 -0.01 0.11 14 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 15 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 17 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.00 18 6 -0.01 0.01 -0.02 -0.01 0.02 -0.03 0.22 0.02 -0.05 19 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.02 20 6 0.04 -0.01 0.00 -0.03 0.02 -0.00 -0.01 -0.06 0.03 21 6 -0.01 0.04 -0.02 0.01 -0.06 0.03 0.02 0.00 -0.00 22 6 -0.03 -0.02 0.02 0.03 0.02 -0.01 -0.03 0.06 -0.02 23 6 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.01 0.02 -0.01 24 1 0.26 -0.13 -0.01 -0.01 -0.01 -0.03 -0.56 0.26 -0.03 25 1 -0.34 -0.23 0.18 0.33 0.22 -0.17 0.08 0.14 -0.08 26 1 -0.09 0.49 -0.23 0.10 -0.59 0.28 0.02 -0.01 -0.00 27 1 0.42 -0.17 0.01 -0.40 0.17 -0.01 0.11 -0.12 0.04 28 1 -0.21 -0.15 0.08 0.02 0.00 -0.05 -0.46 -0.34 0.24 29 1 -0.14 -0.12 -0.01 -0.15 -0.15 -0.01 0.05 0.02 -0.00 52 53 54 A A A Frequencies -- 1219.6262 1224.6512 1253.8485 Red. masses -- 1.4731 1.4570 1.2116 Frc consts -- 1.2910 1.2874 1.1222 IR Inten -- 8.1402 2.0803 0.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.05 -0.04 0.08 0.03 -0.04 0.00 2 6 0.06 -0.02 -0.02 0.02 -0.01 -0.04 -0.02 0.01 -0.01 3 8 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 4 7 0.01 -0.00 -0.00 0.00 0.04 0.01 0.00 -0.01 -0.00 5 6 0.07 0.03 -0.01 -0.01 -0.03 0.03 0.01 0.00 0.01 6 8 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 7 6 -0.03 0.02 0.01 -0.05 0.01 -0.09 -0.03 -0.03 -0.03 8 1 -0.04 -0.01 -0.01 0.35 0.21 0.28 0.21 0.07 0.18 9 6 0.00 -0.00 0.01 0.05 0.00 0.06 -0.06 0.03 0.01 10 1 -0.02 0.02 -0.03 -0.22 0.23 -0.35 0.57 -0.26 -0.11 11 8 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.04 0.01 12 6 0.01 -0.01 0.01 -0.05 0.03 -0.05 0.05 0.03 0.01 13 1 -0.04 0.01 -0.09 0.22 -0.01 0.42 -0.56 -0.29 -0.07 14 6 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.01 -0.02 0.01 15 1 0.01 -0.00 0.00 0.02 -0.04 -0.01 -0.01 -0.01 0.03 16 6 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.01 -0.01 -0.02 17 1 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.01 0.01 -0.03 18 6 -0.10 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 19 6 -0.06 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.07 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.07 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.07 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.36 0.13 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.00 25 1 0.46 0.27 -0.22 0.04 0.03 -0.02 -0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 27 1 0.54 -0.19 -0.00 0.03 -0.01 0.00 0.00 -0.00 -0.00 28 1 -0.29 -0.18 0.15 -0.06 -0.04 0.02 0.00 0.00 0.00 29 1 0.02 -0.03 0.01 -0.37 0.32 -0.11 -0.21 0.16 -0.11 55 56 57 A A A Frequencies -- 1272.6876 1283.5586 1317.4606 Red. masses -- 1.4952 1.2644 1.6864 Frc consts -- 1.4269 1.2273 1.7246 IR Inten -- 0.6221 0.3605 3.5720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.05 -0.01 -0.06 0.01 -0.13 -0.07 0.02 2 6 -0.01 -0.01 0.05 0.01 -0.01 0.00 0.05 -0.03 0.01 3 8 0.01 0.02 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 7 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.00 5 6 -0.01 -0.02 0.04 -0.01 -0.00 -0.00 -0.05 -0.02 -0.02 6 8 0.02 -0.02 -0.02 -0.00 0.01 0.00 -0.00 0.02 0.01 7 6 -0.08 0.10 0.00 0.02 -0.04 -0.05 0.13 -0.04 -0.06 8 1 0.61 -0.24 -0.02 0.04 0.29 0.27 -0.39 0.42 0.14 9 6 -0.02 0.01 0.01 0.02 0.01 -0.06 -0.00 0.01 0.02 10 1 0.17 -0.04 -0.15 -0.07 -0.06 0.45 0.05 0.02 -0.16 11 8 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 12 6 -0.02 -0.01 0.00 -0.02 -0.03 0.05 0.00 0.02 -0.01 13 1 0.17 0.13 -0.08 0.07 0.22 -0.41 -0.07 -0.08 0.13 14 6 -0.00 -0.01 -0.00 -0.02 0.04 0.04 0.02 -0.02 -0.06 15 1 0.01 -0.03 -0.01 0.08 -0.18 -0.27 -0.07 0.19 0.23 16 6 -0.00 0.01 0.00 0.02 0.05 -0.01 -0.02 -0.05 0.04 17 1 0.01 0.03 0.00 -0.07 -0.31 0.11 0.07 0.29 -0.08 18 6 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 20 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 24 1 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 25 1 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 27 1 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.60 0.22 0.12 -0.04 0.40 -0.06 0.37 0.44 0.12 58 59 60 A A A Frequencies -- 1326.1561 1353.0885 1356.3046 Red. masses -- 1.5883 4.0634 1.5862 Frc consts -- 1.6458 4.3832 1.7192 IR Inten -- 19.7965 2.9416 6.3507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.03 0.01 -0.01 -0.01 -0.04 0.01 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 3 8 -0.01 -0.01 -0.00 0.00 0.02 0.00 0.00 0.01 0.00 4 7 0.05 0.00 -0.01 0.00 -0.08 -0.01 0.01 -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 8 -0.01 0.01 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 7 6 -0.02 -0.10 -0.03 0.00 -0.00 -0.00 -0.04 -0.02 0.00 8 1 0.10 0.15 0.26 -0.03 0.01 -0.01 0.27 0.03 0.17 9 6 -0.07 0.07 -0.03 -0.01 -0.00 0.01 0.09 0.05 -0.10 10 1 0.50 -0.28 0.22 0.06 -0.02 -0.06 -0.33 0.13 0.49 11 8 0.05 0.00 -0.00 0.01 -0.00 -0.01 -0.05 -0.01 0.02 12 6 -0.07 -0.04 -0.06 -0.02 -0.00 0.03 0.09 0.02 -0.10 13 1 0.49 0.11 0.34 0.06 0.10 -0.09 -0.32 -0.40 0.32 14 6 0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.01 0.01 0.03 15 1 -0.01 -0.03 -0.04 -0.01 0.04 0.04 -0.02 0.02 0.04 16 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.02 17 1 -0.01 0.05 -0.01 0.02 0.08 -0.02 -0.02 -0.03 0.02 18 6 -0.04 -0.00 0.01 -0.05 0.29 -0.12 -0.01 0.02 -0.01 19 6 -0.01 -0.00 0.00 -0.10 -0.10 0.06 -0.01 -0.01 0.01 20 6 0.01 0.01 -0.01 0.19 -0.10 0.01 0.02 -0.01 0.00 21 6 0.00 0.00 -0.00 -0.02 0.14 -0.06 -0.00 0.01 -0.01 22 6 0.01 -0.01 0.00 -0.16 -0.12 0.09 -0.01 -0.01 0.01 23 6 -0.01 0.00 0.00 0.13 -0.08 0.01 0.01 -0.01 0.00 24 1 0.04 -0.02 0.00 0.30 -0.14 0.03 0.02 -0.01 0.00 25 1 0.04 0.01 -0.01 0.38 0.22 -0.18 0.03 0.02 -0.01 26 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 27 1 0.05 -0.01 -0.00 -0.45 0.16 -0.00 -0.02 0.01 -0.00 28 1 0.03 0.03 -0.02 -0.24 -0.19 0.15 -0.01 -0.00 0.00 29 1 0.11 -0.26 0.13 -0.03 0.06 -0.03 0.27 -0.11 0.13 61 62 63 A A A Frequencies -- 1360.3138 1371.1268 1386.9423 Red. masses -- 1.8181 1.5640 7.6188 Frc consts -- 1.9822 1.7324 8.6348 IR Inten -- 11.8859 0.5382 342.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 -0.02 2 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.28 0.11 0.11 3 8 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.04 -0.04 -0.02 4 7 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.49 0.03 -0.10 5 6 0.01 0.00 0.01 0.01 0.00 -0.00 -0.28 -0.16 0.01 6 8 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.03 0.05 0.01 7 6 -0.06 -0.01 -0.00 -0.01 -0.00 0.00 0.05 0.02 -0.01 8 1 0.28 -0.02 0.13 0.01 -0.01 0.00 0.08 -0.13 -0.14 9 6 0.04 0.05 -0.09 0.00 0.00 -0.00 0.02 -0.03 0.03 10 1 -0.07 0.02 0.32 -0.00 -0.00 0.02 -0.14 0.09 -0.14 11 8 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.01 12 6 -0.04 -0.01 0.10 0.00 -0.00 -0.00 0.02 0.01 0.04 13 1 0.06 0.20 -0.25 -0.00 -0.00 -0.00 -0.14 -0.00 -0.16 14 6 0.06 -0.01 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 15 1 -0.11 0.35 0.35 0.00 0.00 0.00 0.00 0.01 0.01 16 6 -0.05 -0.08 0.10 -0.00 -0.00 0.00 -0.00 0.01 -0.01 17 1 0.10 0.49 -0.08 0.00 0.00 -0.00 0.00 -0.02 0.01 18 6 0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.22 -0.02 0.05 19 6 0.00 0.00 -0.00 0.11 0.05 -0.04 -0.05 -0.03 0.02 20 6 -0.01 0.01 -0.00 -0.03 0.00 0.00 0.00 0.05 -0.03 21 6 0.00 -0.01 0.00 0.02 -0.11 0.05 0.03 -0.00 -0.00 22 6 0.01 0.01 -0.00 0.03 0.01 -0.01 0.02 -0.05 0.02 23 6 -0.00 0.00 -0.00 -0.12 0.03 0.01 -0.07 0.03 0.00 24 1 -0.02 0.01 -0.00 0.51 -0.23 0.02 0.25 -0.13 -0.01 25 1 -0.02 -0.01 0.01 0.24 0.14 -0.11 0.25 0.09 -0.09 26 1 0.00 -0.01 0.00 -0.06 0.32 -0.16 0.03 0.02 -0.02 27 1 0.03 -0.01 -0.00 -0.29 0.11 0.00 0.25 -0.04 -0.02 28 1 0.02 0.01 -0.01 -0.42 -0.30 0.22 0.17 0.14 -0.07 29 1 -0.27 0.05 -0.12 -0.00 -0.01 -0.00 0.09 0.17 -0.04 64 65 66 A A A Frequencies -- 1504.1593 1548.0830 1648.7044 Red. masses -- 2.3044 2.2473 5.8725 Frc consts -- 3.0719 3.1732 9.4050 IR Inten -- 4.4459 60.2987 2.1949 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 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 3 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 4 7 -0.00 0.04 -0.00 -0.05 -0.00 0.01 -0.00 0.04 -0.00 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 6 8 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 15 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 18 6 0.03 -0.15 0.07 0.15 0.01 -0.03 0.05 -0.29 0.13 19 6 -0.11 0.04 -0.00 -0.05 -0.10 0.06 0.07 0.19 -0.10 20 6 0.14 0.02 -0.04 -0.12 0.09 -0.02 0.11 -0.18 0.07 21 6 0.02 -0.12 0.06 0.10 0.01 -0.02 -0.06 0.33 -0.16 22 6 -0.14 0.00 0.03 -0.09 -0.10 0.07 -0.04 -0.20 0.11 23 6 0.09 0.06 -0.05 -0.09 0.08 -0.03 -0.12 0.17 -0.06 24 1 -0.17 0.18 -0.06 0.45 -0.13 -0.02 0.29 0.01 -0.07 25 1 0.24 0.27 -0.18 0.39 0.20 -0.17 0.26 -0.02 -0.04 26 1 -0.10 0.58 -0.27 0.12 0.01 -0.03 0.08 -0.43 0.21 27 1 -0.33 0.23 -0.06 0.45 -0.14 -0.01 -0.24 -0.06 0.07 28 1 0.11 0.21 -0.12 0.39 0.19 -0.16 -0.29 -0.04 0.06 29 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 67 68 69 A A A Frequencies -- 1653.9469 1660.9756 1803.9342 Red. masses -- 6.0122 5.5065 12.8460 Frc consts -- 9.6901 8.9505 24.6298 IR Inten -- 0.8484 11.5825 503.7314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.03 -0.05 -0.01 2 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.25 0.52 0.10 3 8 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.14 -0.35 -0.07 4 7 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.05 -0.01 5 6 -0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.26 0.47 0.20 6 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.14 -0.32 -0.13 7 6 0.00 0.01 0.01 -0.00 0.00 0.00 0.03 -0.04 -0.02 8 1 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.05 0.02 9 6 0.00 -0.06 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.01 10 1 -0.10 -0.07 0.22 -0.00 -0.00 0.01 -0.01 0.02 -0.01 11 8 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 0.06 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 13 1 -0.10 -0.07 0.22 -0.00 -0.00 0.01 0.01 0.01 0.02 14 6 0.02 -0.43 -0.18 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 -0.20 -0.11 0.40 -0.00 -0.00 0.01 0.01 0.01 0.01 16 6 0.01 0.46 0.10 -0.00 0.01 0.00 0.00 -0.00 0.00 17 1 -0.20 -0.15 0.38 -0.00 -0.00 0.01 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.00 -0.19 -0.01 0.04 -0.01 0.06 -0.01 19 6 -0.01 0.00 -0.00 0.27 0.09 -0.09 0.01 -0.01 0.00 20 6 0.01 -0.01 0.00 -0.29 0.05 0.03 -0.01 0.00 -0.00 21 6 -0.01 0.01 -0.00 0.14 0.01 -0.03 0.00 -0.01 0.01 22 6 0.01 -0.00 0.00 -0.26 -0.08 0.09 0.01 0.01 -0.01 23 6 -0.01 0.01 -0.00 0.30 -0.05 -0.03 -0.01 -0.01 0.00 24 1 0.02 -0.01 -0.00 -0.34 0.22 -0.05 0.06 -0.02 0.04 25 1 0.00 -0.01 0.00 0.21 0.23 -0.16 -0.01 -0.01 0.01 26 1 -0.00 -0.01 0.01 0.16 0.02 -0.04 0.00 -0.01 0.01 27 1 -0.02 0.00 0.00 0.29 -0.19 0.05 0.01 -0.01 0.00 28 1 -0.00 0.00 -0.00 -0.25 -0.26 0.17 -0.03 -0.02 0.06 29 1 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.06 0.06 0.01 70 71 72 A A A Frequencies -- 1860.1201 3115.6718 3125.0224 Red. masses -- 12.8021 1.0868 1.0863 Frc consts -- 26.0983 6.2160 6.2507 IR Inten -- 9.2067 3.7261 5.8621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.00 0.02 -0.01 -0.05 0.02 -0.01 -0.06 2 6 0.22 0.53 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.13 -0.33 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.06 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.24 -0.50 -0.21 0.00 -0.00 0.00 -0.00 0.00 0.00 6 8 -0.14 0.31 0.13 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.04 0.03 0.02 -0.02 -0.04 0.05 0.02 0.04 -0.04 8 1 0.07 -0.06 -0.00 0.23 0.50 -0.53 -0.19 -0.41 0.44 9 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.02 -0.02 0.02 -0.02 -0.04 -0.01 0.02 0.05 0.01 11 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.01 0.00 0.03 0.02 -0.03 -0.01 0.03 -0.05 -0.02 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.07 0.05 0.03 -0.20 0.08 0.60 -0.24 0.10 0.72 73 74 75 A A A Frequencies -- 3175.8123 3178.7112 3187.8815 Red. masses -- 1.0890 1.0936 1.0857 Frc consts -- 6.4714 6.5105 6.5005 IR Inten -- 27.7291 14.1929 0.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 7 -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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.01 0.03 -0.03 0.02 0.04 -0.04 0.00 0.00 -0.00 9 6 -0.03 -0.05 -0.01 -0.03 -0.06 -0.01 -0.00 -0.00 -0.00 10 1 0.30 0.59 0.14 0.32 0.63 0.14 0.00 0.00 0.00 11 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.03 -0.05 -0.02 -0.03 0.05 0.02 -0.00 0.00 0.00 13 1 -0.34 0.59 0.24 0.32 -0.55 -0.23 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.02 -0.04 0.02 0.01 0.03 -0.01 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.02 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.02 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 23 6 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 -0.03 -0.06 0.04 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.31 0.36 -0.13 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.67 0.05 -0.14 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 -0.42 0.25 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.06 -0.02 29 1 -0.01 0.01 0.04 0.02 -0.01 -0.06 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3198.9515 3210.8349 3239.1339 Red. masses -- 1.0905 1.0959 1.0874 Frc consts -- 6.5747 6.6565 6.7221 IR Inten -- 17.2255 29.9603 0.8022 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 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 7 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 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 11 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.02 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.03 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.27 0.58 -0.33 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 17 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.27 0.57 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.05 0.03 -0.01 -0.03 0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.06 -0.00 0.01 0.00 -0.00 0.00 22 6 0.04 -0.04 0.02 -0.02 0.03 -0.01 -0.00 0.00 -0.00 23 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 24 1 -0.04 -0.09 0.05 0.04 0.10 -0.06 -0.00 -0.01 0.00 25 1 -0.43 0.51 -0.19 0.29 -0.35 0.13 0.00 -0.00 0.00 26 1 0.02 -0.00 -0.00 0.70 0.05 -0.15 -0.00 0.00 0.00 27 1 0.24 0.56 -0.33 0.16 0.38 -0.22 -0.00 -0.00 0.00 28 1 0.07 -0.08 0.03 0.07 -0.09 0.03 0.01 -0.01 0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3242.7944 3244.8458 3261.3738 Red. masses -- 1.0931 1.0930 1.1075 Frc consts -- 6.7722 6.7802 6.9409 IR Inten -- 2.2542 2.0468 2.5437 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 7 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 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 11 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.02 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.06 -0.02 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.26 -0.55 0.31 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.06 17 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.29 0.28 0.60 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.05 -0.06 0.02 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.35 0.79 -0.46 -0.02 -0.04 0.03 -0.00 -0.00 0.00 25 1 -0.11 0.13 -0.05 0.02 -0.02 0.01 -0.00 0.00 -0.00 26 1 -0.04 -0.00 0.01 0.04 0.00 -0.01 0.00 0.00 -0.00 27 1 -0.00 -0.01 0.01 0.06 0.14 -0.08 -0.00 -0.00 0.00 28 1 -0.04 0.05 -0.02 -0.61 0.72 -0.25 0.00 -0.01 0.00 29 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 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 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1717.003328 6022.146643 6653.025255 X 0.999995 -0.000123 -0.003063 Y -0.000015 0.998984 -0.045063 Z 0.003066 0.045063 0.998979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05044 0.01438 0.01302 Rotational constants (GHZ): 1.05110 0.29968 0.27127 Zero-point vibrational energy 591960.3 (Joules/Mol) 141.48190 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.57 66.50 111.23 137.83 208.40 (Kelvin) 244.18 322.54 402.73 405.22 526.93 565.72 600.14 609.71 688.33 763.89 824.22 839.53 885.55 895.81 910.28 960.28 1008.44 1045.24 1069.11 1102.01 1125.07 1133.58 1158.90 1212.32 1232.77 1254.59 1286.07 1322.28 1349.74 1353.13 1384.97 1390.54 1423.76 1424.57 1428.00 1469.95 1497.64 1509.84 1526.84 1540.74 1598.72 1611.48 1677.78 1718.03 1721.18 1734.70 1754.77 1762.00 1804.01 1831.11 1846.75 1895.53 1908.04 1946.79 1951.42 1957.19 1972.75 1995.50 2164.15 2227.35 2372.12 2379.66 2389.77 2595.46 2676.30 4482.76 4496.21 4569.29 4573.46 4586.65 4602.58 4619.68 4660.39 4665.66 4668.61 4692.39 Zero-point correction= 0.225466 (Hartree/Particle) Thermal correction to Energy= 0.238432 Thermal correction to Enthalpy= 0.239377 Thermal correction to Gibbs Free Energy= 0.184913 Sum of electronic and zero-point Energies= -820.282815 Sum of electronic and thermal Energies= -820.269848 Sum of electronic and thermal Enthalpies= -820.268904 Sum of electronic and thermal Free Energies= -820.323368 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.619 52.892 114.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.598 Vibrational 147.841 46.930 39.690 Vibration 1 0.595 1.980 5.062 Vibration 2 0.595 1.979 4.973 Vibration 3 0.599 1.964 3.958 Vibration 4 0.603 1.952 3.538 Vibration 5 0.616 1.908 2.739 Vibration 6 0.625 1.880 2.439 Vibration 7 0.649 1.804 1.925 Vibration 8 0.680 1.711 1.534 Vibration 9 0.681 1.708 1.524 Vibration 10 0.739 1.542 1.096 Vibration 11 0.760 1.485 0.988 Vibration 12 0.780 1.433 0.902 Vibration 13 0.786 1.419 0.879 Vibration 14 0.835 1.298 0.714 Vibration 15 0.886 1.182 0.585 Vibration 16 0.929 1.090 0.499 Vibration 17 0.940 1.067 0.479 Vibration 18 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.883150D-85 -85.053965 -195.843993 Total V=0 0.449773D+19 18.652993 42.950104 Vib (Bot) 0.202180D-99 -99.694261 -229.554519 Vib (Bot) 1 0.468114D+01 0.670351 1.543541 Vib (Bot) 2 0.447406D+01 0.650702 1.498297 Vib (Bot) 3 0.266498D+01 0.425695 0.980198 Vib (Bot) 4 0.214401D+01 0.331227 0.762679 Vib (Bot) 5 0.140193D+01 0.146725 0.337847 Vib (Bot) 6 0.118758D+01 0.074664 0.171919 Vib (Bot) 7 0.880792D+00 -0.055127 -0.126934 Vib (Bot) 8 0.686888D+00 -0.163114 -0.375583 Vib (Bot) 9 0.682046D+00 -0.166186 -0.382658 Vib (Bot) 10 0.498388D+00 -0.302432 -0.696376 Vib (Bot) 11 0.455551D+00 -0.341463 -0.786247 Vib (Bot) 12 0.421880D+00 -0.374811 -0.863034 Vib (Bot) 13 0.413153D+00 -0.383889 -0.883938 Vib (Bot) 14 0.350062D+00 -0.455855 -1.049645 Vib (Bot) 15 0.300961D+00 -0.521490 -1.200775 Vib (Bot) 16 0.267903D+00 -0.572023 -1.317132 Vib (Bot) 17 0.260234D+00 -0.584636 -1.346175 Vib (Bot) 18 0.238730D+00 -0.622094 -1.432424 Vib (V=0) 0.102967D+05 4.012697 9.239577 Vib (V=0) 1 0.520776D+01 0.716651 1.650150 Vib (V=0) 2 0.500191D+01 0.699136 1.609821 Vib (V=0) 3 0.321148D+01 0.506706 1.166733 Vib (V=0) 4 0.270154D+01 0.431612 0.993823 Vib (V=0) 5 0.198842D+01 0.298508 0.687340 Vib (V=0) 6 0.178855D+01 0.252500 0.581403 Vib (V=0) 7 0.151282D+01 0.179786 0.413972 Vib (V=0) 8 0.134960D+01 0.130204 0.299806 Vib (V=0) 9 0.134569D+01 0.128944 0.296905 Vib (V=0) 10 0.120597D+01 0.081336 0.187282 Vib (V=0) 11 0.117641D+01 0.070558 0.162465 Vib (V=0) 12 0.115420D+01 0.062283 0.143411 Vib (V=0) 13 0.114861D+01 0.060173 0.138553 Vib (V=0) 14 0.111036D+01 0.045465 0.104687 Vib (V=0) 15 0.108359D+01 0.034865 0.080280 Vib (V=0) 16 0.106725D+01 0.028266 0.065085 Vib (V=0) 17 0.106367D+01 0.026806 0.061723 Vib (V=0) 18 0.105407D+01 0.022869 0.052657 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.296904D+07 6.472616 14.903750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052328 0.000000617 -0.000017591 2 6 0.000039338 -0.000008194 0.000007258 3 8 -0.000005655 -0.000001059 0.000011518 4 7 -0.000016232 0.000001146 0.000033576 5 6 -0.000033797 0.000020193 -0.000007945 6 8 0.000000443 -0.000003245 0.000009454 7 6 0.000055635 -0.000003032 -0.000010143 8 1 0.000003988 -0.000019172 -0.000002464 9 6 0.000047015 0.000035326 0.000060985 10 1 0.000012167 -0.000006186 -0.000007377 11 8 0.000044480 -0.000049253 -0.000125623 12 6 -0.000089646 0.000014275 0.000047579 13 1 -0.000005881 -0.000001046 -0.000009933 14 6 0.000011663 0.000022192 -0.000022510 15 1 -0.000006497 0.000009005 0.000007313 16 6 -0.000017406 -0.000007204 0.000034835 17 1 0.000001677 0.000005343 0.000013731 18 6 0.000011834 -0.000001860 -0.000027972 19 6 -0.000004776 -0.000008608 -0.000008586 20 6 -0.000005585 -0.000000830 0.000011457 21 6 0.000002819 0.000003457 -0.000001170 22 6 -0.000003363 -0.000002214 0.000003890 23 6 0.000005073 0.000006923 0.000001133 24 1 -0.000004481 -0.000004839 -0.000000481 25 1 -0.000002848 -0.000003613 -0.000000812 26 1 -0.000002039 0.000000301 0.000003006 27 1 0.000001981 0.000004299 0.000000513 28 1 0.000002482 0.000005123 0.000001976 29 1 0.000009939 -0.000007844 -0.000005615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125623 RMS 0.000025061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051133 RMS 0.000011060 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 --- 0.00365 0.00583 0.00654 0.00969 0.01031 Eigenvalues --- 0.01157 0.01593 0.01688 0.01700 0.01781 Eigenvalues --- 0.02263 0.02300 0.02415 0.02468 0.02712 Eigenvalues --- 0.02791 0.02819 0.02877 0.03025 0.03237 Eigenvalues --- 0.03676 0.04240 0.04328 0.04351 0.04891 Eigenvalues --- 0.05605 0.05816 0.05950 0.07509 0.07792 Eigenvalues --- 0.09365 0.09901 0.10618 0.11066 0.11658 Eigenvalues --- 0.11927 0.12515 0.12947 0.12966 0.13048 Eigenvalues --- 0.15571 0.17162 0.18332 0.18455 0.18785 Eigenvalues --- 0.19208 0.19530 0.20509 0.20659 0.21286 Eigenvalues --- 0.22732 0.22744 0.23366 0.24893 0.25202 Eigenvalues --- 0.26257 0.29479 0.29523 0.31010 0.32049 Eigenvalues --- 0.34360 0.34557 0.35627 0.35712 0.35785 Eigenvalues --- 0.35916 0.36148 0.36298 0.36721 0.37111 Eigenvalues --- 0.37251 0.38272 0.38680 0.42349 0.44559 Eigenvalues --- 0.47467 0.47661 0.51771 0.53029 0.86611 Eigenvalues --- 0.87646 Angle between quadratic step and forces= 63.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036736 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86877 0.00003 0.00000 0.00006 0.00006 2.86883 R2 2.90581 -0.00004 0.00000 -0.00019 -0.00019 2.90563 R3 2.99256 0.00001 0.00000 0.00004 0.00004 2.99260 R4 2.06448 0.00001 0.00000 0.00004 0.00004 2.06452 R5 2.29054 0.00000 0.00000 -0.00001 -0.00001 2.29053 R6 2.66792 0.00001 0.00000 0.00009 0.00009 2.66801 R7 2.66871 0.00001 0.00000 0.00005 0.00005 2.66876 R8 2.70642 -0.00002 0.00000 -0.00007 -0.00007 2.70635 R9 2.29025 0.00000 0.00000 -0.00001 -0.00001 2.29024 R10 2.86836 0.00003 0.00000 0.00011 0.00011 2.86847 R11 2.06466 0.00002 0.00000 0.00004 0.00004 2.06471 R12 2.99106 0.00000 0.00000 -0.00003 -0.00003 2.99104 R13 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R14 2.71460 0.00002 0.00000 0.00014 0.00014 2.71473 R15 2.87806 0.00002 0.00000 0.00000 0.00000 2.87806 R16 2.71404 0.00002 0.00000 0.00011 0.00011 2.71415 R17 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R18 2.87806 0.00001 0.00000 -0.00006 -0.00006 2.87801 R19 2.04723 0.00001 0.00000 0.00002 0.00002 2.04725 R20 2.52647 -0.00002 0.00000 -0.00002 -0.00002 2.52646 R21 2.04717 0.00001 0.00000 0.00001 0.00001 2.04718 R22 2.64332 0.00000 0.00000 0.00000 0.00000 2.64333 R23 2.64342 0.00001 0.00000 0.00002 0.00002 2.64344 R24 2.63456 0.00001 0.00000 0.00003 0.00003 2.63459 R25 2.04622 0.00000 0.00000 0.00001 0.00001 2.04623 R26 2.63737 -0.00000 0.00000 -0.00001 -0.00001 2.63736 R27 2.05304 0.00000 0.00000 0.00001 0.00001 2.05305 R28 2.63746 0.00000 0.00000 0.00001 0.00001 2.63748 R29 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 R30 2.63437 0.00001 0.00000 0.00001 0.00001 2.63437 R31 2.05297 0.00000 0.00000 0.00001 0.00001 2.05298 R32 2.04663 0.00001 0.00000 0.00002 0.00002 2.04665 A1 1.84223 0.00001 0.00000 0.00007 0.00007 1.84230 A2 2.02887 0.00000 0.00000 0.00016 0.00016 2.02903 A3 1.91850 -0.00001 0.00000 -0.00004 -0.00004 1.91845 A4 1.76287 -0.00001 0.00000 -0.00004 -0.00004 1.76283 A5 1.99430 0.00000 0.00000 0.00003 0.00003 1.99434 A6 1.91449 0.00000 0.00000 -0.00016 -0.00016 1.91433 A7 2.21160 0.00002 0.00000 0.00011 0.00011 2.21171 A8 1.88593 -0.00001 0.00000 -0.00006 -0.00006 1.88587 A9 2.18561 -0.00001 0.00000 -0.00005 -0.00005 2.18556 A10 1.96829 -0.00000 0.00000 0.00001 0.00001 1.96830 A11 2.15923 -0.00000 0.00000 -0.00002 -0.00002 2.15920 A12 2.15502 0.00000 0.00000 0.00002 0.00002 2.15504 A13 2.18493 -0.00001 0.00000 -0.00002 -0.00002 2.18491 A14 1.88586 -0.00000 0.00000 -0.00005 -0.00005 1.88582 A15 2.21238 0.00001 0.00000 0.00007 0.00007 2.21245 A16 1.84234 0.00001 0.00000 0.00003 0.00003 1.84237 A17 1.99348 -0.00000 0.00000 -0.00004 -0.00004 1.99343 A18 1.76334 -0.00000 0.00000 -0.00000 -0.00000 1.76334 A19 1.91888 -0.00000 0.00000 -0.00001 -0.00001 1.91887 A20 2.03056 -0.00001 0.00000 -0.00015 -0.00015 2.03040 A21 1.91271 0.00001 0.00000 0.00017 0.00017 1.91288 A22 2.00986 -0.00001 0.00000 -0.00003 -0.00003 2.00983 A23 1.73691 0.00001 0.00000 0.00002 0.00002 1.73694 A24 1.88676 -0.00000 0.00000 -0.00006 -0.00006 1.88669 A25 1.94050 -0.00003 0.00000 -0.00015 -0.00015 1.94035 A26 2.06519 0.00000 0.00000 0.00003 0.00003 2.06522 A27 1.78334 0.00003 0.00000 0.00022 0.00022 1.78356 A28 1.68391 -0.00005 0.00000 -0.00027 -0.00027 1.68363 A29 1.73791 0.00001 0.00000 -0.00004 -0.00004 1.73787 A30 2.00980 -0.00000 0.00000 -0.00010 -0.00010 2.00970 A31 1.88548 0.00000 0.00000 0.00019 0.00019 1.88567 A32 1.94062 -0.00003 0.00000 -0.00016 -0.00016 1.94045 A33 1.78293 0.00003 0.00000 0.00015 0.00015 1.78308 A34 2.06588 -0.00001 0.00000 -0.00003 -0.00003 2.06585 A35 2.19003 0.00001 0.00000 0.00009 0.00009 2.19012 A36 1.83865 -0.00000 0.00000 -0.00004 -0.00004 1.83861 A37 2.24958 -0.00001 0.00000 -0.00008 -0.00008 2.24950 A38 1.83849 -0.00001 0.00000 -0.00006 -0.00006 1.83843 A39 2.18957 0.00002 0.00000 0.00011 0.00011 2.18969 A40 2.25003 -0.00001 0.00000 -0.00005 -0.00005 2.24998 A41 2.09422 0.00000 0.00000 0.00003 0.00003 2.09425 A42 2.08864 0.00000 0.00000 0.00003 0.00003 2.08867 A43 2.10032 -0.00001 0.00000 -0.00006 -0.00006 2.10027 A44 2.08640 0.00000 0.00000 0.00004 0.00004 2.08643 A45 2.09395 0.00000 0.00000 0.00002 0.00002 2.09397 A46 2.10274 -0.00001 0.00000 -0.00006 -0.00006 2.10268 A47 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A48 2.08314 -0.00000 0.00000 -0.00003 -0.00003 2.08311 A49 2.09776 0.00000 0.00000 0.00003 0.00003 2.09779 A50 2.08861 -0.00000 0.00000 -0.00002 -0.00002 2.08859 A51 2.09727 0.00000 0.00000 0.00001 0.00001 2.09729 A52 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A53 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A54 2.09792 0.00000 0.00000 0.00002 0.00002 2.09794 A55 2.08320 -0.00000 0.00000 -0.00002 -0.00002 2.08317 A56 2.08665 0.00001 0.00000 0.00004 0.00004 2.08669 A57 2.09382 0.00000 0.00000 0.00002 0.00002 2.09385 A58 2.10263 -0.00001 0.00000 -0.00006 -0.00006 2.10257 D1 -3.12045 -0.00000 0.00000 -0.00043 -0.00043 -3.12088 D2 0.01199 -0.00000 0.00000 -0.00038 -0.00038 0.01161 D3 -1.18337 -0.00000 0.00000 -0.00036 -0.00036 -1.18373 D4 1.94907 -0.00001 0.00000 -0.00031 -0.00031 1.94876 D5 1.00407 -0.00000 0.00000 -0.00049 -0.00049 1.00358 D6 -2.14668 -0.00001 0.00000 -0.00044 -0.00044 -2.14711 D7 -0.00505 0.00001 0.00000 0.00050 0.00050 -0.00455 D8 -2.11507 0.00000 0.00000 0.00051 0.00051 -2.11455 D9 2.11678 -0.00000 0.00000 0.00034 0.00034 2.11712 D10 -2.12474 0.00000 0.00000 0.00031 0.00031 -2.12443 D11 2.04843 0.00000 0.00000 0.00032 0.00032 2.04875 D12 -0.00291 -0.00000 0.00000 0.00015 0.00015 -0.00277 D13 2.10491 0.00000 0.00000 0.00051 0.00051 2.10541 D14 -0.00511 0.00000 0.00000 0.00053 0.00053 -0.00459 D15 -2.05645 -0.00000 0.00000 0.00035 0.00035 -2.05610 D16 -2.61819 -0.00003 0.00000 -0.00043 -0.00043 -2.61862 D17 1.58879 -0.00000 0.00000 -0.00017 -0.00017 1.58862 D18 -0.76418 0.00001 0.00000 -0.00022 -0.00022 -0.76440 D19 -0.63543 -0.00002 0.00000 -0.00030 -0.00030 -0.63573 D20 -2.71163 0.00000 0.00000 -0.00004 -0.00004 -2.71167 D21 1.21859 0.00001 0.00000 -0.00010 -0.00010 1.21849 D22 1.47552 -0.00003 0.00000 -0.00036 -0.00036 1.47516 D23 -0.60069 0.00000 0.00000 -0.00009 -0.00009 -0.60078 D24 -2.95365 0.00001 0.00000 -0.00015 -0.00015 -2.95380 D25 -0.01520 -0.00000 0.00000 0.00010 0.00010 -0.01509 D26 -3.11936 -0.00000 0.00000 -0.00008 -0.00008 -3.11943 D27 3.11742 -0.00000 0.00000 0.00015 0.00015 3.11757 D28 0.01326 -0.00000 0.00000 -0.00003 -0.00003 0.01323 D29 -3.12523 -0.00000 0.00000 0.00014 0.00014 -3.12509 D30 0.01185 0.00000 0.00000 0.00023 0.00023 0.01208 D31 -0.02097 -0.00000 0.00000 0.00032 0.00032 -0.02065 D32 3.11612 0.00001 0.00000 0.00041 0.00041 3.11652 D33 0.74319 -0.00000 0.00000 -0.00003 -0.00003 0.74316 D34 -2.39758 -0.00000 0.00000 -0.00001 -0.00001 -2.39759 D35 -2.35702 -0.00000 0.00000 -0.00023 -0.00023 -2.35726 D36 0.78540 -0.00000 0.00000 -0.00021 -0.00021 0.78519 D37 -0.00355 -0.00001 0.00000 -0.00045 -0.00045 -0.00400 D38 2.15441 -0.00000 0.00000 -0.00049 -0.00049 2.15392 D39 -1.94210 -0.00001 0.00000 -0.00039 -0.00039 -1.94249 D40 3.13344 0.00000 0.00000 -0.00036 -0.00036 3.13308 D41 -0.99179 0.00000 0.00000 -0.00040 -0.00040 -0.99219 D42 1.19489 0.00000 0.00000 -0.00031 -0.00031 1.19459 D43 2.71575 -0.00000 0.00000 -0.00014 -0.00014 2.71561 D44 0.64028 0.00003 0.00000 0.00004 0.00004 0.64033 D45 -1.21415 -0.00001 0.00000 -0.00019 -0.00019 -1.21433 D46 -1.58352 0.00000 0.00000 -0.00017 -0.00017 -1.58369 D47 2.62420 0.00003 0.00000 0.00001 0.00001 2.62422 D48 0.76977 -0.00001 0.00000 -0.00022 -0.00022 0.76956 D49 0.60628 -0.00000 0.00000 -0.00016 -0.00016 0.60612 D50 -1.46918 0.00003 0.00000 0.00002 0.00002 -1.46916 D51 2.95957 -0.00001 0.00000 -0.00021 -0.00021 2.95937 D52 -1.07180 -0.00001 0.00000 -0.00011 -0.00011 -1.07191 D53 3.08525 0.00000 0.00000 -0.00002 -0.00002 3.08523 D54 0.86566 -0.00001 0.00000 -0.00012 -0.00012 0.86555 D55 1.26922 0.00002 0.00000 0.00026 0.00026 1.26948 D56 -1.77198 0.00001 0.00000 0.00022 0.00022 -1.77175 D57 -2.68954 0.00000 0.00000 0.00018 0.00018 -2.68936 D58 0.55245 0.00000 0.00000 0.00014 0.00014 0.55259 D59 -0.55273 -0.00000 0.00000 0.00016 0.00016 -0.55256 D60 2.68926 -0.00001 0.00000 0.00013 0.00013 2.68939 D61 1.06992 0.00001 0.00000 0.00020 0.00020 1.07012 D62 -3.08659 0.00000 0.00000 -0.00001 -0.00001 -3.08660 D63 -0.86637 -0.00000 0.00000 -0.00003 -0.00003 -0.86640 D64 1.77564 -0.00001 0.00000 -0.00006 -0.00006 1.77558 D65 -1.26724 0.00000 0.00000 0.00022 0.00022 -1.26702 D66 -2.68506 0.00001 0.00000 0.00002 0.00002 -2.68504 D67 0.55525 0.00003 0.00000 0.00029 0.00029 0.55554 D68 -0.54801 -0.00000 0.00000 -0.00009 -0.00009 -0.54810 D69 2.69230 0.00001 0.00000 0.00019 0.00019 2.69248 D70 -0.00141 -0.00001 0.00000 -0.00027 -0.00027 -0.00167 D71 3.03506 -0.00001 0.00000 -0.00022 -0.00022 3.03484 D72 -3.03971 -0.00000 0.00000 0.00001 0.00001 -3.03970 D73 -0.00324 0.00000 0.00000 0.00006 0.00006 -0.00318 D74 -3.13650 0.00000 0.00000 0.00003 0.00003 -3.13647 D75 -0.00978 0.00000 0.00000 0.00005 0.00005 -0.00973 D76 0.00426 -0.00000 0.00000 0.00001 0.00001 0.00426 D77 3.13098 0.00000 0.00000 0.00003 0.00003 3.13101 D78 -3.13803 -0.00000 0.00000 -0.00004 -0.00004 -3.13807 D79 -0.01012 -0.00000 0.00000 -0.00003 -0.00003 -0.01015 D80 0.00439 -0.00000 0.00000 -0.00002 -0.00002 0.00437 D81 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D82 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D83 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D84 -3.13532 -0.00000 0.00000 -0.00001 -0.00001 -3.13533 D85 0.00900 -0.00000 0.00000 -0.00001 -0.00001 0.00899 D86 0.00439 -0.00000 0.00000 -0.00001 -0.00001 0.00438 D87 -3.13776 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D88 -3.13995 -0.00000 0.00000 -0.00001 -0.00001 -3.13996 D89 0.00109 -0.00000 0.00000 -0.00001 -0.00001 0.00108 D90 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D91 -3.14079 -0.00000 0.00000 -0.00001 -0.00001 -3.14080 D92 -3.13665 -0.00000 0.00000 -0.00001 -0.00001 -3.13665 D93 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00135 D94 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00872 D95 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D96 3.13641 0.00000 0.00000 0.00002 0.00002 3.13643 D97 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-8.036647D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5377 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5836 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2121 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4118 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4122 -DE/DX = 0.0 ! ! R8 R(4,18) 1.4322 -DE/DX = 0.0 ! ! R9 R(5,6) 1.2119 -DE/DX = 0.0 ! ! R10 R(5,7) 1.5179 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5828 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4365 -DE/DX = 0.0 ! ! R15 R(9,16) 1.523 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4362 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R18 R(12,14) 1.523 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R20 R(14,16) 1.337 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0833 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3988 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3988 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3941 -DE/DX = 0.0 ! ! R25 R(19,28) 1.0828 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0864 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3957 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0864 -DE/DX = 0.0 ! ! R30 R(22,23) 1.394 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0864 -DE/DX = 0.0 ! ! R32 R(23,24) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.5519 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2455 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.9217 -DE/DX = 0.0 ! ! A4 A(7,1,12) 101.0052 -DE/DX = 0.0 ! ! A5 A(7,1,29) 114.265 -DE/DX = 0.0 ! ! A6 A(12,1,29) 109.6921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.7155 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.0561 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.2262 -DE/DX = 0.0 ! ! A10 A(2,4,5) 112.7749 -DE/DX = 0.0 ! ! A11 A(2,4,18) 123.7145 -DE/DX = 0.0 ! ! A12 A(5,4,18) 123.4737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.1873 -DE/DX = 0.0 ! ! A14 A(4,5,7) 108.052 -DE/DX = 0.0 ! ! A15 A(6,5,7) 126.7601 -DE/DX = 0.0 ! ! A16 A(1,7,5) 105.5585 -DE/DX = 0.0 ! ! A17 A(1,7,8) 114.2178 -DE/DX = 0.0 ! ! A18 A(1,7,9) 101.032 -DE/DX = 0.0 ! ! A19 A(5,7,8) 109.9436 -DE/DX = 0.0 ! ! A20 A(5,7,9) 116.3423 -DE/DX = 0.0 ! ! A21 A(8,7,9) 109.5903 -DE/DX = 0.0 ! ! A22 A(7,9,10) 115.1566 -DE/DX = 0.0 ! ! A23 A(7,9,11) 99.5178 -DE/DX = 0.0 ! ! A24 A(7,9,16) 108.1033 -DE/DX = 0.0 ! ! A25 A(10,9,11) 111.1825 -DE/DX = 0.0 ! ! A26 A(10,9,16) 118.3265 -DE/DX = 0.0 ! ! A27 A(11,9,16) 102.1781 -DE/DX = 0.0 ! ! A28 A(9,11,12) 96.4807 -DE/DX = -0.0001 ! ! A29 A(1,12,11) 99.575 -DE/DX = 0.0 ! ! A30 A(1,12,13) 115.1529 -DE/DX = 0.0 ! ! A31 A(1,12,14) 108.0298 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.1892 -DE/DX = 0.0 ! ! A33 A(11,12,14) 102.1542 -DE/DX = 0.0 ! ! A34 A(13,12,14) 118.3661 -DE/DX = 0.0 ! ! A35 A(12,14,15) 125.4796 -DE/DX = 0.0 ! ! A36 A(12,14,16) 105.3471 -DE/DX = 0.0 ! ! A37 A(15,14,16) 128.8913 -DE/DX = 0.0 ! ! A38 A(9,16,14) 105.3375 -DE/DX = 0.0 ! ! A39 A(9,16,17) 125.4533 -DE/DX = 0.0 ! ! A40 A(14,16,17) 128.9172 -DE/DX = 0.0 ! ! A41 A(4,18,19) 119.9901 -DE/DX = 0.0 ! ! A42 A(4,18,23) 119.6702 -DE/DX = 0.0 ! ! A43 A(19,18,23) 120.3397 -DE/DX = 0.0 ! ! A44 A(18,19,20) 119.5417 -DE/DX = 0.0 ! ! A45 A(18,19,28) 119.9745 -DE/DX = 0.0 ! ! A46 A(20,19,28) 120.4782 -DE/DX = 0.0 ! ! A47 A(19,20,21) 120.4517 -DE/DX = 0.0 ! ! A48 A(19,20,27) 119.3553 -DE/DX = 0.0 ! ! A49 A(21,20,27) 120.1929 -DE/DX = 0.0 ! ! A50 A(20,21,22) 119.6684 -DE/DX = 0.0 ! ! A51 A(20,21,26) 120.165 -DE/DX = 0.0 ! ! A52 A(22,21,26) 120.1666 -DE/DX = 0.0 ! ! A53 A(21,22,23) 120.4393 -DE/DX = 0.0 ! ! A54 A(21,22,25) 120.202 -DE/DX = 0.0 ! ! A55 A(23,22,25) 119.3584 -DE/DX = 0.0 ! ! A56 A(18,23,22) 119.5565 -DE/DX = 0.0 ! ! A57 A(18,23,24) 119.9673 -DE/DX = 0.0 ! ! A58 A(22,23,24) 120.4715 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.7887 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 0.687 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -67.8024 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 111.6734 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 57.5288 -DE/DX = 0.0 ! ! D6 D(29,1,2,4) -122.9954 -DE/DX = 0.0 ! ! D7 D(2,1,7,5) -0.2892 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -121.1844 -DE/DX = 0.0 ! ! D9 D(2,1,7,9) 121.2825 -DE/DX = 0.0 ! ! D10 D(12,1,7,5) -121.7386 -DE/DX = 0.0 ! ! D11 D(12,1,7,8) 117.3662 -DE/DX = 0.0 ! ! D12 D(12,1,7,9) -0.1669 -DE/DX = 0.0 ! ! D13 D(29,1,7,5) 120.6022 -DE/DX = 0.0 ! ! D14 D(29,1,7,8) -0.293 -DE/DX = 0.0 ! ! D15 D(29,1,7,9) -117.8261 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) -150.0115 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 91.0308 -DE/DX = 0.0 ! ! D18 D(2,1,12,14) -43.784 -DE/DX = 0.0 ! ! D19 D(7,1,12,11) -36.4073 -DE/DX = 0.0 ! ! D20 D(7,1,12,13) -155.3651 -DE/DX = 0.0 ! ! D21 D(7,1,12,14) 69.8201 -DE/DX = 0.0 ! ! D22 D(29,1,12,11) 84.541 -DE/DX = 0.0 ! ! D23 D(29,1,12,13) -34.4168 -DE/DX = 0.0 ! ! D24 D(29,1,12,14) -169.2316 -DE/DX = 0.0 ! ! D25 D(1,2,4,5) -0.8707 -DE/DX = 0.0 ! ! D26 D(1,2,4,18) -178.7259 -DE/DX = 0.0 ! ! D27 D(3,2,4,5) 178.6148 -DE/DX = 0.0 ! ! D28 D(3,2,4,18) 0.7597 -DE/DX = 0.0 ! ! D29 D(2,4,5,6) -179.0624 -DE/DX = 0.0 ! ! D30 D(2,4,5,7) 0.6791 -DE/DX = 0.0 ! ! D31 D(18,4,5,6) -1.2012 -DE/DX = 0.0 ! ! D32 D(18,4,5,7) 178.5403 -DE/DX = 0.0 ! ! D33 D(2,4,18,19) 42.5815 -DE/DX = 0.0 ! ! D34 D(2,4,18,23) -137.3711 -DE/DX = 0.0 ! ! D35 D(5,4,18,19) -135.0475 -DE/DX = 0.0 ! ! D36 D(5,4,18,23) 44.9999 -DE/DX = 0.0 ! ! D37 D(4,5,7,1) -0.2035 -DE/DX = 0.0 ! ! D38 D(4,5,7,8) 123.4385 -DE/DX = 0.0 ! ! D39 D(4,5,7,9) -111.2739 -DE/DX = 0.0 ! ! D40 D(6,5,7,1) 179.5328 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -56.8251 -DE/DX = 0.0 ! ! D42 D(6,5,7,9) 68.4624 -DE/DX = 0.0 ! ! D43 D(1,7,9,10) 155.6009 -DE/DX = 0.0 ! ! D44 D(1,7,9,11) 36.6856 -DE/DX = 0.0 ! ! D45 D(1,7,9,16) -69.5655 -DE/DX = 0.0 ! ! D46 D(5,7,9,10) -90.7289 -DE/DX = 0.0 ! ! D47 D(5,7,9,11) 150.3558 -DE/DX = 0.0 ! ! D48 D(5,7,9,16) 44.1048 -DE/DX = 0.0 ! ! D49 D(8,7,9,10) 34.7375 -DE/DX = 0.0 ! ! D50 D(8,7,9,11) -84.1778 -DE/DX = 0.0 ! ! D51 D(8,7,9,16) 169.5711 -DE/DX = 0.0 ! ! D52 D(7,9,11,12) -61.4095 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 176.7719 -DE/DX = 0.0 ! ! D54 D(16,9,11,12) 49.5989 -DE/DX = 0.0 ! ! D55 D(7,9,16,14) 72.721 -DE/DX = 0.0 ! ! D56 D(7,9,16,17) -101.5267 -DE/DX = 0.0 ! ! D57 D(10,9,16,14) -154.0992 -DE/DX = 0.0 ! ! D58 D(10,9,16,17) 31.6531 -DE/DX = 0.0 ! ! D59 D(11,9,16,14) -31.669 -DE/DX = 0.0 ! ! D60 D(11,9,16,17) 154.0833 -DE/DX = 0.0 ! ! D61 D(9,11,12,1) 61.3019 -DE/DX = 0.0 ! ! D62 D(9,11,12,13) -176.8487 -DE/DX = 0.0 ! ! D63 D(9,11,12,14) -49.6395 -DE/DX = 0.0 ! ! D64 D(1,12,14,15) 101.7368 -DE/DX = 0.0 ! ! D65 D(1,12,14,16) -72.6074 -DE/DX = 0.0 ! ! D66 D(11,12,14,15) -153.8424 -DE/DX = 0.0 ! ! D67 D(11,12,14,16) 31.8134 -DE/DX = 0.0 ! ! D68 D(13,12,14,15) -31.3984 -DE/DX = 0.0 ! ! D69 D(13,12,14,16) 154.2573 -DE/DX = 0.0 ! ! D70 D(12,14,16,9) -0.0806 -DE/DX = 0.0 ! ! D71 D(12,14,16,17) 173.896 -DE/DX = 0.0 ! ! D72 D(15,14,16,9) -174.1625 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.1858 -DE/DX = 0.0 ! ! D74 D(4,18,19,20) -179.7083 -DE/DX = 0.0 ! ! D75 D(4,18,19,28) -0.5601 -DE/DX = 0.0 ! ! D76 D(23,18,19,20) 0.2439 -DE/DX = 0.0 ! ! D77 D(23,18,19,28) 179.3921 -DE/DX = 0.0 ! ! D78 D(4,18,23,22) -179.796 -DE/DX = 0.0 ! ! D79 D(4,18,23,24) -0.5798 -DE/DX = 0.0 ! ! D80 D(19,18,23,22) 0.2516 -DE/DX = 0.0 ! ! D81 D(19,18,23,24) 179.4678 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) -0.4967 -DE/DX = 0.0 ! ! D83 D(18,19,20,27) 179.6593 -DE/DX = 0.0 ! ! D84 D(28,19,20,21) -179.6405 -DE/DX = 0.0 ! ! D85 D(28,19,20,27) 0.5155 -DE/DX = 0.0 ! ! D86 D(19,20,21,22) 0.2513 -DE/DX = 0.0 ! ! D87 D(19,20,21,26) -179.7806 -DE/DX = 0.0 ! ! D88 D(27,20,21,22) -179.9059 -DE/DX = 0.0 ! ! D89 D(27,20,21,26) 0.0622 -DE/DX = 0.0 ! ! D90 D(20,21,22,23) 0.2515 -DE/DX = 0.0 ! ! D91 D(20,21,22,25) -179.954 -DE/DX = 0.0 ! ! D92 D(26,21,22,23) -179.7166 -DE/DX = 0.0 ! ! D93 D(26,21,22,25) 0.0779 -DE/DX = 0.0 ! ! D94 D(21,22,23,18) -0.5005 -DE/DX = 0.0 ! ! D95 D(21,22,23,24) -179.7128 -DE/DX = 0.0 ! ! D96 D(25,22,23,18) 179.7032 -DE/DX = 0.0 ! ! D97 D(25,22,23,24) 0.491 -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 0.170420D+00 0.433166D+00 0.144489D+01 x -0.218269D-01 -0.554784D-01 -0.185056D+00 y 0.168408D+00 0.428051D+00 0.142783D+01 z 0.143304D-01 0.364241D-01 0.121498D+00 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 0.142308D+03 0.210878D+02 0.234634D+02 aniso 0.765660D+02 0.113459D+02 0.126240D+02 xx 0.140645D+03 0.208415D+02 0.231893D+02 yx 0.216028D+02 0.320121D+01 0.356182D+01 yy 0.106734D+03 0.158163D+02 0.175980D+02 zx -0.125913D+02 -0.186584D+01 -0.207602D+01 zy 0.121887D+01 0.180617D+00 0.200964D+00 zz 0.179544D+03 0.266057D+02 0.296029D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05592892 0.00854075 0.02482542 6 0.41576388 -2.82545680 0.28713094 8 2.40306166 -3.96350947 0.24175486 7 -1.98660779 -3.93660957 0.62139684 6 -3.96033949 -2.14064808 0.65175177 8 -6.18006620 -2.62390561 0.94249906 6 -2.80440064 0.45690755 0.27228493 1 -3.66219245 1.37713597 -1.36484704 6 -2.89283345 2.30516889 2.62229981 1 -4.55568854 3.51187186 2.72364203 8 -0.65355842 3.75983314 2.13380076 6 1.09410948 1.68809011 2.27353248 1 3.03439540 2.33623035 2.05720365 6 0.34177626 0.42655672 4.74856421 1 1.57760830 -0.69502597 5.93427281 6 -2.14611716 0.80943481 4.96503473 1 -3.44326828 0.07377327 6.36757118 6 -2.37716066 -6.59007589 0.98371703 6 -0.78036104 -7.95347223 2.58950113 6 -1.16952073 -10.53804196 2.92034602 6 -3.14792179 -11.76172852 1.67766768 6 -4.73914067 -10.38653193 0.08610380 6 -4.35809643 -7.80515780 -0.27610522 1 -5.59756858 -6.73532239 -1.50406006 1 -6.28506167 -11.32222454 -0.88822128 1 -3.44724735 -13.77492378 1.94711949 1 0.08058272 -11.59341430 4.16066992 1 0.76098887 -7.00535080 3.54464926 1 0.86527271 0.65819445 -1.75983210 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170420D+00 0.433166D+00 0.144489D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170420D+00 0.433166D+00 0.144489D+01 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 0.142308D+03 0.210878D+02 0.234634D+02 aniso 0.765660D+02 0.113459D+02 0.126240D+02 xx 0.142649D+03 0.211384D+02 0.235196D+02 yx 0.903033D+01 0.133816D+01 0.148890D+01 yy 0.181464D+03 0.268902D+02 0.299194D+02 zx 0.165383D+02 0.245073D+01 0.272681D+01 zy -0.723680D+01 -0.107238D+01 -0.119319D+01 zz 0.102810D+03 0.152349D+02 0.169512D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C14H11O3N endo product (B3LYP/6-31G(d))\\0,1\C,0.0279935826,0. 0168856589,0.0004290561\C,0.0226665424,0.0274853242,1.5184691407\O,0.9 911531674,0.0667790452,2.2462605855\N,-1.3206797234,-0.0044765833,1.95 15761891\C,-2.240432425,-0.0162438883,0.8799960132\O,-3.4468487291,-0. 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A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 45 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 46 minutes 4.1 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 09:06:52 2024.