Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384993/Gau-127595.inp" -scrdir="/scratch/webmo-1704971/384993/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 127596. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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=4,6=6,7=112,11=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; ------------------------ C14H13O3N2(+1) Z-iminium ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 12 A16 13 D15 0 N 10 B18 11 A17 12 D16 0 O 19 B19 10 A18 11 D17 0 O 19 B20 10 A19 11 D18 0 H 8 B21 9 A20 10 D19 0 H 7 B22 8 A21 9 D20 0 C 6 B23 7 A22 8 D21 0 C 3 B24 4 A23 5 D22 0 H 25 B25 3 A24 4 D23 0 H 24 B26 25 A25 3 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.41962 B2 1.36521 B3 1.39747 B4 1.38307 B5 1.4027 B6 1.4086 B7 1.2693 B8 1.49559 B9 1.40113 B10 1.39053 B11 1.38512 B12 1.39238 B13 1.39925 B14 1.0817 B15 1.08319 B16 1.08254 B17 1.08038 B18 1.47408 B19 1.22478 B20 1.22713 B21 1.08899 B22 1.07 B23 1.39438 B24 1.39525 B25 1.08096 B26 1.08325 B27 1.08284 B28 1.08297 B29 1.0879 B30 1.09432 B31 1.09453 A1 118.33053 A2 115.92132 A3 120.45812 A4 120.72279 A5 122.90622 A6 123.72238 A7 128.42342 A8 124.22757 A9 122.49195 A10 119.36482 A11 119.5819 A12 116.67914 A13 118.59096 A14 119.54678 A15 119.88038 A16 121.68051 A17 117.00796 A18 117.88294 A19 117.65742 A20 115.00643 A21 118.13881 A22 118.50757 A23 119.36897 A24 121.08334 A25 119.96022 A26 119.56863 A27 120.88264 A28 105.9122 A29 111.38142 A30 111.40907 D1 178.31589 D2 179.38317 D3 0.57549 D4 176.14402 D5 49.54131 D6 12.11358 D7 -138.08208 D8 -172.99162 D9 -0.30983 D10 0.55673 D11 -0.29764 D12 -178.79713 D13 179.82762 D14 -179.46384 D15 -179.95107 D16 178.07158 D17 16.27221 D18 -163.21412 D19 47.63325 D20 -167.88642 D21 -136.06233 D22 -1.47403 D23 -178.71152 D24 -177.98387 D25 -1.84872 D26 -178.9486 D27 -179.72186 D28 -60.95694 D29 61.5263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 estimate D2E/DX2 ! ! R2 R(1,30) 1.0879 estimate D2E/DX2 ! ! R3 R(1,31) 1.0943 estimate D2E/DX2 ! ! R4 R(1,32) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.3652 estimate D2E/DX2 ! ! R6 R(3,4) 1.3975 estimate D2E/DX2 ! ! R7 R(3,25) 1.3952 estimate D2E/DX2 ! ! R8 R(4,5) 1.3831 estimate D2E/DX2 ! ! R9 R(4,29) 1.083 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,28) 1.0828 estimate D2E/DX2 ! ! R12 R(6,7) 1.4086 estimate D2E/DX2 ! ! R13 R(6,24) 1.3944 estimate D2E/DX2 ! ! R14 R(7,8) 1.2693 estimate D2E/DX2 ! ! R15 R(7,23) 1.07 estimate D2E/DX2 ! ! R16 R(8,9) 1.4956 estimate D2E/DX2 ! ! R17 R(8,22) 1.089 estimate D2E/DX2 ! ! R18 R(9,10) 1.4011 estimate D2E/DX2 ! ! R19 R(9,14) 1.3992 estimate D2E/DX2 ! ! R20 R(10,11) 1.3905 estimate D2E/DX2 ! ! R21 R(10,19) 1.4741 estimate D2E/DX2 ! ! R22 R(11,12) 1.3851 estimate D2E/DX2 ! ! R23 R(11,18) 1.0804 estimate D2E/DX2 ! ! R24 R(12,13) 1.3924 estimate D2E/DX2 ! ! R25 R(12,17) 1.0825 estimate D2E/DX2 ! ! R26 R(13,14) 1.3873 estimate D2E/DX2 ! ! R27 R(13,16) 1.0832 estimate D2E/DX2 ! ! R28 R(14,15) 1.0817 estimate D2E/DX2 ! ! R29 R(19,20) 1.2248 estimate D2E/DX2 ! ! R30 R(19,21) 1.2271 estimate D2E/DX2 ! ! R31 R(24,25) 1.3915 estimate D2E/DX2 ! ! R32 R(24,27) 1.0833 estimate D2E/DX2 ! ! R33 R(25,26) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,30) 105.9122 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.3814 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.4091 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.3279 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.3046 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.4208 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3305 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.9213 estimate D2E/DX2 ! ! A9 A(2,3,25) 124.7036 estimate D2E/DX2 ! ! A10 A(4,3,25) 119.369 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4581 estimate D2E/DX2 ! ! A12 A(3,4,29) 118.6576 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.8826 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.7228 estimate D2E/DX2 ! ! A15 A(4,5,28) 119.6783 estimate D2E/DX2 ! ! A16 A(6,5,28) 119.5686 estimate D2E/DX2 ! ! A17 A(5,6,7) 122.9062 estimate D2E/DX2 ! ! A18 A(5,6,24) 118.3564 estimate D2E/DX2 ! ! A19 A(7,6,24) 118.5076 estimate D2E/DX2 ! ! A20 A(6,7,8) 123.7224 estimate D2E/DX2 ! ! A21 A(6,7,23) 118.1388 estimate D2E/DX2 ! ! A22 A(8,7,23) 118.1388 estimate D2E/DX2 ! ! A23 A(7,8,9) 128.4234 estimate D2E/DX2 ! ! A24 A(7,8,22) 116.3443 estimate D2E/DX2 ! ! A25 A(9,8,22) 115.0064 estimate D2E/DX2 ! ! A26 A(8,9,10) 124.2276 estimate D2E/DX2 ! ! A27 A(8,9,14) 118.7007 estimate D2E/DX2 ! ! A28 A(10,9,14) 116.6791 estimate D2E/DX2 ! ! A29 A(9,10,11) 122.492 estimate D2E/DX2 ! ! A30 A(9,10,19) 120.4801 estimate D2E/DX2 ! ! A31 A(11,10,19) 117.008 estimate D2E/DX2 ! ! A32 A(10,11,12) 119.3648 estimate D2E/DX2 ! ! A33 A(10,11,18) 118.9528 estimate D2E/DX2 ! ! A34 A(12,11,18) 121.6805 estimate D2E/DX2 ! ! A35 A(11,12,13) 119.5819 estimate D2E/DX2 ! ! A36 A(11,12,17) 119.8804 estimate D2E/DX2 ! ! A37 A(13,12,17) 120.5377 estimate D2E/DX2 ! ! A38 A(12,13,14) 120.3638 estimate D2E/DX2 ! ! A39 A(12,13,16) 120.0888 estimate D2E/DX2 ! ! A40 A(14,13,16) 119.5468 estimate D2E/DX2 ! ! A41 A(9,14,13) 121.5139 estimate D2E/DX2 ! ! A42 A(9,14,15) 118.591 estimate D2E/DX2 ! ! A43 A(13,14,15) 119.893 estimate D2E/DX2 ! ! A44 A(10,19,20) 117.8829 estimate D2E/DX2 ! ! A45 A(10,19,21) 117.6574 estimate D2E/DX2 ! ! A46 A(20,19,21) 124.4575 estimate D2E/DX2 ! ! A47 A(6,24,25) 121.2239 estimate D2E/DX2 ! ! A48 A(6,24,27) 118.8151 estimate D2E/DX2 ! ! A49 A(25,24,27) 119.9602 estimate D2E/DX2 ! ! A50 A(3,25,24) 119.7949 estimate D2E/DX2 ! ! A51 A(3,25,26) 121.0833 estimate D2E/DX2 ! ! A52 A(24,25,26) 119.11 estimate D2E/DX2 ! ! D1 D(30,1,2,3) -179.7219 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -60.9569 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 61.5263 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 178.3159 estimate D2E/DX2 ! ! D5 D(1,2,3,25) -0.7754 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.3832 estimate D2E/DX2 ! ! D7 D(2,3,4,29) -1.0823 estimate D2E/DX2 ! ! D8 D(25,3,4,5) -1.474 estimate D2E/DX2 ! ! D9 D(25,3,4,29) 178.0605 estimate D2E/DX2 ! ! D10 D(2,3,25,24) 179.0926 estimate D2E/DX2 ! ! D11 D(2,3,25,26) 0.3507 estimate D2E/DX2 ! ! D12 D(4,3,25,24) 0.0304 estimate D2E/DX2 ! ! D13 D(4,3,25,26) -178.7115 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.5755 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 178.566 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -178.9486 estimate D2E/DX2 ! ! D17 D(29,4,5,28) -0.958 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 176.144 estimate D2E/DX2 ! ! D19 D(4,5,6,24) 1.7396 estimate D2E/DX2 ! ! D20 D(28,5,6,7) -1.8487 estimate D2E/DX2 ! ! D21 D(28,5,6,24) -176.2531 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 49.5413 estimate D2E/DX2 ! ! D23 D(5,6,7,23) -130.4587 estimate D2E/DX2 ! ! D24 D(24,6,7,8) -136.0623 estimate D2E/DX2 ! ! D25 D(24,6,7,23) 43.9377 estimate D2E/DX2 ! ! D26 D(5,6,24,25) -3.2093 estimate D2E/DX2 ! ! D27 D(5,6,24,27) 177.1205 estimate D2E/DX2 ! ! D28 D(7,6,24,25) -177.8641 estimate D2E/DX2 ! ! D29 D(7,6,24,27) 2.4658 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 12.1136 estimate D2E/DX2 ! ! D31 D(6,7,8,22) -173.6665 estimate D2E/DX2 ! ! D32 D(23,7,8,9) -167.8864 estimate D2E/DX2 ! ! D33 D(23,7,8,22) 6.3335 estimate D2E/DX2 ! ! D34 D(7,8,9,10) -138.0821 estimate D2E/DX2 ! ! D35 D(7,8,9,14) 49.3613 estimate D2E/DX2 ! ! D36 D(22,8,9,10) 47.6333 estimate D2E/DX2 ! ! D37 D(22,8,9,14) -124.9234 estimate D2E/DX2 ! ! D38 D(8,9,10,11) -172.9916 estimate D2E/DX2 ! ! D39 D(8,9,10,19) 8.6817 estimate D2E/DX2 ! ! D40 D(14,9,10,11) -0.2976 estimate D2E/DX2 ! ! D41 D(14,9,10,19) -178.6243 estimate D2E/DX2 ! ! D42 D(8,9,14,13) 173.7854 estimate D2E/DX2 ! ! D43 D(8,9,14,15) -5.6818 estimate D2E/DX2 ! ! D44 D(10,9,14,13) 0.6701 estimate D2E/DX2 ! ! D45 D(10,9,14,15) -178.7971 estimate D2E/DX2 ! ! D46 D(9,10,11,12) -0.3098 estimate D2E/DX2 ! ! D47 D(9,10,11,18) -179.816 estimate D2E/DX2 ! ! D48 D(19,10,11,12) 178.0716 estimate D2E/DX2 ! ! D49 D(19,10,11,18) -1.4346 estimate D2E/DX2 ! ! D50 D(9,10,19,20) -165.3119 estimate D2E/DX2 ! ! D51 D(9,10,19,21) 15.2017 estimate D2E/DX2 ! ! D52 D(11,10,19,20) 16.2722 estimate D2E/DX2 ! ! D53 D(11,10,19,21) -163.2141 estimate D2E/DX2 ! ! D54 D(10,11,12,13) 0.5567 estimate D2E/DX2 ! ! D55 D(10,11,12,17) -179.4638 estimate D2E/DX2 ! ! D56 D(18,11,12,13) -179.9511 estimate D2E/DX2 ! ! D57 D(18,11,12,17) 0.0284 estimate D2E/DX2 ! ! D58 D(11,12,13,14) -0.1939 estimate D2E/DX2 ! ! D59 D(11,12,13,16) 179.5369 estimate D2E/DX2 ! ! D60 D(17,12,13,14) 179.8268 estimate D2E/DX2 ! ! D61 D(17,12,13,16) -0.4424 estimate D2E/DX2 ! ! D62 D(12,13,14,9) -0.4401 estimate D2E/DX2 ! ! D63 D(12,13,14,15) 179.0203 estimate D2E/DX2 ! ! D64 D(16,13,14,9) 179.8276 estimate D2E/DX2 ! ! D65 D(16,13,14,15) -0.712 estimate D2E/DX2 ! ! D66 D(6,24,25,3) 2.3497 estimate D2E/DX2 ! ! D67 D(6,24,25,26) -178.8835 estimate D2E/DX2 ! ! D68 D(27,24,25,3) -177.9839 estimate D2E/DX2 ! ! D69 D(27,24,25,26) 0.7829 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 164 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419624 3 6 0 1.201694 0.000000 2.067496 4 6 0 1.143207 0.036938 3.463254 5 6 0 2.304661 0.027325 4.214126 6 6 0 3.560743 -0.007454 3.590738 7 7 0 4.772241 0.060921 4.306111 8 6 0 5.037483 -0.663955 5.313743 9 6 0 4.303995 -1.868774 5.810917 10 6 0 4.038555 -2.127934 7.162039 11 6 0 3.480382 -3.324792 7.597423 12 6 0 3.164292 -4.303869 6.670033 13 6 0 3.420419 -4.080077 5.319834 14 6 0 3.984808 -2.883643 4.902041 15 1 0 4.195191 -2.724096 3.853057 16 1 0 3.183427 -4.843061 4.588401 17 1 0 2.721393 -5.235324 6.998859 18 1 0 3.297011 -3.462865 8.653132 19 7 0 4.314051 -1.105609 8.187639 20 8 0 4.329709 -1.459976 9.359926 21 8 0 4.502723 0.045901 7.807817 22 1 0 5.963632 -0.438961 5.840559 23 1 0 5.510863 0.763832 3.981680 24 6 0 3.609085 0.005208 2.197258 25 6 0 2.445194 -0.015523 1.434901 26 1 0 2.522810 -0.023200 0.356754 27 1 0 4.575595 0.026248 1.708531 28 1 0 2.245368 0.079810 5.294066 29 1 0 0.172508 0.080815 3.941419 30 1 0 -1.046207 0.005079 -0.298264 31 1 0 0.494692 0.890868 -0.398962 32 1 0 0.485815 -0.895741 -0.399529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419624 0.000000 3 C 2.391361 1.365213 0.000000 4 C 3.647248 2.341946 1.397471 0.000000 5 C 4.803235 3.622354 2.413567 1.383068 0.000000 6 C 5.056911 4.170454 2.808101 2.421302 1.402699 7 N 6.428109 5.577616 4.214726 3.725704 2.469523 8 C 7.352070 6.401658 5.068750 4.368174 3.025779 9 C 7.468831 6.426518 5.208626 4.374224 3.184693 10 C 8.493105 7.335758 6.207274 5.172110 4.042489 11 C 8.993783 7.831506 6.843007 5.818502 4.905681 12 C 8.545488 7.490182 6.599880 5.762883 5.052691 13 C 7.526415 6.599843 5.669874 5.057904 4.397528 14 C 6.944357 6.026717 4.908743 4.321411 3.430722 15 H 6.313983 5.562547 4.423794 4.133989 3.357796 16 H 7.392081 6.605345 5.808396 5.407665 4.963161 17 H 9.154159 8.120496 7.350948 6.541248 5.968574 18 H 9.886273 8.670948 7.729966 6.619843 5.733319 19 N 9.320452 8.101816 6.954515 5.803402 4.594560 20 O 10.415667 9.161130 8.068181 6.867699 5.726442 21 O 9.013248 7.815730 6.621947 5.491963 4.212652 22 H 8.358811 7.436549 6.091366 5.395790 4.031225 23 H 6.841552 6.125127 4.776659 4.457977 3.297909 24 C 4.225335 3.691914 2.410891 2.772058 2.402035 25 C 2.835164 2.445291 1.395245 2.410838 2.783106 26 H 2.548016 2.737664 2.161602 3.399597 3.863866 27 H 4.884244 4.584782 3.393045 3.854926 3.381590 28 H 5.751102 4.478766 3.392105 2.137397 1.082838 29 H 3.946020 2.528980 2.139472 1.082970 2.150187 30 H 1.087905 2.011396 3.263420 4.352421 5.620541 31 H 1.094320 2.084615 2.716047 4.008301 5.030137 32 H 1.094528 2.085111 2.720487 4.027797 5.044410 6 7 8 9 10 6 C 0.000000 7 N 1.408603 0.000000 8 C 2.362308 1.269299 0.000000 9 C 2.991008 2.491469 1.495585 0.000000 10 C 4.180781 3.672289 2.560721 1.401126 0.000000 11 C 5.202375 4.895374 3.836640 2.447433 1.390534 12 C 5.300793 5.217760 4.312463 2.822533 2.396058 13 C 4.426705 4.472463 3.779527 2.431405 2.754391 14 C 3.189327 3.105743 2.490912 1.399248 2.383605 15 H 2.802050 2.880029 2.662187 2.139305 3.365903 16 H 4.951847 5.162660 4.629100 3.405378 3.837547 17 H 6.296858 6.285466 5.394563 3.905061 3.378966 18 H 6.134920 5.787051 4.691978 3.410767 2.134311 19 N 4.785907 4.078847 2.996279 2.496263 1.474077 20 O 5.998721 5.296226 4.184040 3.572568 2.315523 21 O 4.321334 3.512095 2.647691 2.773641 2.314745 22 H 3.319905 2.005947 1.088995 2.190808 2.881816 23 H 2.133233 1.070000 2.009242 3.425383 4.543642 24 C 1.394377 2.409004 3.492933 4.129557 5.420682 25 C 2.427375 3.696598 4.710185 5.102861 6.308818 26 H 3.396499 4.545815 5.595166 6.027159 7.282807 27 H 2.138636 2.605243 3.699632 4.527079 5.888095 28 H 2.153869 2.713208 2.889546 2.881329 3.402790 29 H 3.407477 4.614211 5.109396 4.936102 5.495205 30 H 6.028971 7.420090 8.303825 8.334151 9.276889 31 H 5.111297 6.412796 7.462534 7.790315 8.879238 32 H 5.115317 6.436746 7.308412 7.354925 8.444973 11 12 13 14 15 11 C 0.000000 12 C 1.385120 0.000000 13 C 2.400304 1.392379 0.000000 14 C 2.777434 2.411655 1.387278 0.000000 15 H 3.859023 3.390248 2.142520 1.081704 0.000000 16 H 3.383421 2.150415 1.083192 2.140070 2.460570 17 H 2.141139 1.082542 2.154613 3.394594 4.286539 18 H 1.080375 2.158144 3.392205 3.857362 4.938949 19 N 2.442976 3.722088 4.227332 3.750328 4.628415 20 O 2.702834 4.084293 4.900416 4.692390 5.651698 21 O 3.528600 4.691103 4.938131 4.158606 4.838139 22 H 4.192985 4.843743 4.471780 3.282230 3.507049 23 H 5.823511 6.198001 5.442799 4.059554 3.730037 24 C 6.345648 6.226692 5.145448 3.975233 3.245658 25 C 7.071036 6.805410 5.706519 4.755794 4.030675 26 H 8.015281 7.654613 6.472721 5.565896 4.723964 27 H 6.863527 6.734849 5.589083 4.360619 3.508289 28 H 4.292089 4.685547 4.322738 3.458524 3.706779 29 H 5.992207 5.968379 5.455453 4.923863 4.904826 30 H 9.691229 9.211541 8.258467 7.790956 7.221781 31 H 9.519890 9.169664 8.122487 7.384340 6.696367 32 H 8.878004 8.292664 7.173772 6.655926 5.931850 16 17 18 19 20 16 H 0.000000 17 H 2.485489 0.000000 18 H 4.294168 2.491900 0.000000 19 N 5.310496 4.583045 2.609159 0.000000 20 O 5.960426 4.734403 2.361691 1.224777 0.000000 21 O 6.000594 5.631953 3.805225 1.227126 2.169480 22 H 5.356635 5.904141 4.915835 2.945221 4.012247 23 H 6.101009 7.271477 6.677467 4.755760 5.938516 24 C 5.422588 7.162859 7.335069 6.133152 7.346420 25 C 5.813318 7.634149 8.044415 7.090866 8.273080 26 H 6.447814 8.445308 9.014464 8.105732 9.294423 27 H 5.825972 7.688288 7.876304 6.582427 7.798280 28 H 5.060887 5.602104 4.993979 3.749324 4.821477 29 H 5.807647 6.641241 6.672362 6.048996 7.001184 30 H 8.079217 9.741901 10.536492 10.098343 11.150224 31 H 8.061081 9.859827 10.428249 9.607452 10.745684 32 H 6.909261 8.863743 9.820571 9.404195 10.504325 21 22 23 24 25 21 O 0.000000 22 H 2.497889 0.000000 23 H 4.021330 2.259898 0.000000 24 C 5.681428 4.360599 2.715959 0.000000 25 C 6.697108 5.654072 4.061010 1.391495 0.000000 26 H 7.709940 6.487235 4.763188 2.137347 1.080964 27 H 6.099753 4.383688 2.566313 1.083254 2.148308 28 H 3.378720 3.793846 3.585205 3.384599 3.865510 29 H 5.805258 6.116700 5.382022 3.854591 3.384821 30 H 9.823485 9.328460 7.866943 5.281985 3.897970 31 H 9.172214 8.402938 6.660941 4.150204 2.826492 32 H 9.186010 8.315878 6.870246 4.160507 2.824727 26 27 28 29 30 26 H 0.000000 27 H 2.458388 0.000000 28 H 4.946173 4.276551 0.000000 29 H 4.287722 4.937200 2.475157 0.000000 30 H 3.628737 5.969283 6.489546 4.412020 0.000000 31 H 2.349445 4.673635 6.011093 4.427064 1.780206 32 H 2.341504 4.692577 6.038605 4.460454 1.780119 31 32 31 H 0.000000 32 H 1.786631 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.690797 0.792886 -0.471698 2 8 0 -4.466819 0.683566 -1.182515 3 6 0 -3.407828 0.086722 -0.561127 4 6 0 -2.239439 -0.026906 -1.319336 5 6 0 -1.105627 -0.604839 -0.777728 6 6 0 -1.110015 -1.097692 0.535528 7 7 0 -0.008471 -1.764850 1.106195 8 6 0 1.179876 -1.320148 1.071637 9 6 0 1.650691 0.044183 0.679581 10 6 0 2.779843 0.290850 -0.112458 11 6 0 3.268091 1.573082 -0.338464 12 6 0 2.619354 2.656882 0.229931 13 6 0 1.497324 2.445758 1.026922 14 6 0 1.026952 1.159718 1.249166 15 1 0 0.164112 1.003209 1.882486 16 1 0 0.988131 3.286776 1.481583 17 1 0 2.987162 3.659420 0.052364 18 1 0 4.141783 1.697729 -0.961630 19 7 0 3.483874 -0.820402 -0.777561 20 8 0 4.603359 -0.603450 -1.224511 21 8 0 2.902748 -1.898507 -0.853845 22 1 0 1.954840 -1.981843 1.455695 23 1 0 -0.183408 -2.699589 1.596665 24 6 0 -2.294975 -1.023621 1.266738 25 6 0 -3.430949 -0.416776 0.739898 26 1 0 -4.325975 -0.362271 1.343587 27 1 0 -2.319947 -1.444560 2.264549 28 1 0 -0.214353 -0.707572 -1.384041 29 1 0 -2.244047 0.339167 -2.338548 30 1 0 -6.385079 1.287532 -1.147593 31 1 0 -6.085798 -0.191822 -0.203625 32 1 0 -5.574537 1.397123 0.433494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7621563 0.1963551 0.1816662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1354.9885919491 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.62D-07 NBFU= 589 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -876.389024818 A.U. after 18 cycles NFock= 18 Conv=0.26D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29708 -19.29230 -19.28555 -14.68872 -14.58915 Alpha occ. eigenvalues -- -10.44355 -10.38870 -10.37968 -10.37702 -10.37034 Alpha occ. eigenvalues -- -10.34659 -10.33816 -10.33595 -10.33451 -10.33345 Alpha occ. eigenvalues -- -10.33254 -10.33183 -10.31797 -10.31436 -1.36933 Alpha occ. eigenvalues -- -1.19732 -1.19657 -1.19084 -1.04415 -1.01107 Alpha occ. eigenvalues -- -0.95319 -0.94653 -0.91781 -0.90347 -0.86471 Alpha occ. eigenvalues -- -0.84331 -0.81676 -0.78758 -0.78012 -0.75888 Alpha occ. eigenvalues -- -0.73693 -0.72761 -0.70923 -0.68330 -0.67438 Alpha occ. eigenvalues -- -0.66292 -0.65605 -0.64410 -0.63793 -0.62260 Alpha occ. eigenvalues -- -0.60674 -0.59563 -0.59209 -0.58943 -0.58025 Alpha occ. eigenvalues -- -0.57439 -0.55384 -0.54316 -0.53900 -0.52988 Alpha occ. eigenvalues -- -0.52195 -0.51418 -0.50219 -0.46422 -0.46161 Alpha occ. eigenvalues -- -0.45245 -0.45064 -0.43833 -0.42641 -0.42145 Alpha occ. eigenvalues -- -0.40510 -0.36945 Alpha virt. eigenvalues -- -0.25141 -0.22431 -0.17341 -0.16724 -0.15836 Alpha virt. eigenvalues -- -0.14546 -0.13259 -0.10887 -0.10016 -0.09353 Alpha virt. eigenvalues -- -0.08935 -0.08059 -0.07688 -0.06387 -0.06223 Alpha virt. eigenvalues -- -0.05887 -0.05541 -0.05390 -0.04354 -0.03858 Alpha virt. eigenvalues -- -0.03722 -0.03011 -0.02612 -0.02062 -0.01692 Alpha virt. eigenvalues -- -0.01470 -0.01181 -0.00757 -0.00603 -0.00012 Alpha virt. eigenvalues -- 0.00130 0.00167 0.01271 0.01490 0.01875 Alpha virt. eigenvalues -- 0.02149 0.02735 0.03201 0.03328 0.03467 Alpha virt. eigenvalues -- 0.04202 0.04437 0.04615 0.05004 0.05127 Alpha virt. eigenvalues -- 0.05388 0.06262 0.06732 0.07138 0.07161 Alpha virt. eigenvalues -- 0.07636 0.07775 0.08099 0.08425 0.08638 Alpha virt. eigenvalues -- 0.08939 0.09320 0.09466 0.09817 0.10167 Alpha virt. eigenvalues -- 0.10339 0.10787 0.10848 0.11290 0.11562 Alpha virt. eigenvalues -- 0.11911 0.12086 0.12237 0.12851 0.13479 Alpha virt. eigenvalues -- 0.13605 0.13899 0.14105 0.14327 0.14845 Alpha virt. eigenvalues -- 0.15025 0.15494 0.15674 0.16238 0.16448 Alpha virt. eigenvalues -- 0.16923 0.17105 0.17320 0.17805 0.18194 Alpha virt. eigenvalues -- 0.18583 0.18912 0.19258 0.19437 0.20050 Alpha virt. eigenvalues -- 0.20338 0.20799 0.21307 0.21560 0.21661 Alpha virt. eigenvalues -- 0.22325 0.22944 0.23605 0.24560 0.24641 Alpha virt. eigenvalues -- 0.25369 0.26755 0.26933 0.27591 0.28869 Alpha virt. eigenvalues -- 0.29274 0.30362 0.30966 0.31237 0.33045 Alpha virt. eigenvalues -- 0.33637 0.34173 0.35590 0.36189 0.37128 Alpha virt. eigenvalues -- 0.37299 0.37811 0.38109 0.38609 0.39271 Alpha virt. eigenvalues -- 0.40059 0.40332 0.40939 0.41209 0.42108 Alpha virt. eigenvalues -- 0.42462 0.43216 0.43343 0.43631 0.44774 Alpha virt. eigenvalues -- 0.45236 0.45420 0.45776 0.46256 0.46851 Alpha virt. eigenvalues -- 0.47488 0.48152 0.48277 0.48695 0.49434 Alpha virt. eigenvalues -- 0.49811 0.50352 0.50855 0.51719 0.52356 Alpha virt. eigenvalues -- 0.52480 0.53082 0.53705 0.54139 0.54387 Alpha virt. eigenvalues -- 0.54881 0.55693 0.56061 0.56871 0.57147 Alpha virt. eigenvalues -- 0.57708 0.58207 0.58955 0.59268 0.60202 Alpha virt. eigenvalues -- 0.60605 0.61261 0.62248 0.62845 0.63234 Alpha virt. eigenvalues -- 0.63455 0.63990 0.64935 0.65067 0.65594 Alpha virt. eigenvalues -- 0.66075 0.66850 0.67206 0.67626 0.68336 Alpha virt. eigenvalues -- 0.69255 0.69601 0.70474 0.71574 0.71699 Alpha virt. eigenvalues -- 0.72079 0.72969 0.73683 0.73958 0.74314 Alpha virt. eigenvalues -- 0.75061 0.75242 0.75627 0.76233 0.76362 Alpha virt. eigenvalues -- 0.77728 0.79107 0.80717 0.81211 0.83158 Alpha virt. eigenvalues -- 0.83538 0.84590 0.85436 0.86612 0.87523 Alpha virt. eigenvalues -- 0.87856 0.89679 0.90552 0.91890 0.92847 Alpha virt. eigenvalues -- 0.94557 0.94910 0.96097 0.96559 0.98288 Alpha virt. eigenvalues -- 0.99344 0.99980 1.00644 1.00915 1.01807 Alpha virt. eigenvalues -- 1.02529 1.03145 1.05127 1.05644 1.06180 Alpha virt. eigenvalues -- 1.06742 1.07026 1.08698 1.09252 1.09729 Alpha virt. eigenvalues -- 1.10192 1.11425 1.11900 1.12193 1.12610 Alpha virt. eigenvalues -- 1.14176 1.15555 1.15965 1.16733 1.17239 Alpha virt. eigenvalues -- 1.18570 1.19487 1.19687 1.20961 1.21418 Alpha virt. eigenvalues -- 1.22320 1.22488 1.23630 1.24578 1.25023 Alpha virt. eigenvalues -- 1.25484 1.26664 1.27702 1.28677 1.29145 Alpha virt. eigenvalues -- 1.30866 1.31539 1.33306 1.33386 1.34785 Alpha virt. eigenvalues -- 1.36590 1.38280 1.39040 1.40503 1.41671 Alpha virt. eigenvalues -- 1.42387 1.43562 1.44672 1.45381 1.47338 Alpha virt. eigenvalues -- 1.48286 1.49416 1.50399 1.50971 1.52278 Alpha virt. eigenvalues -- 1.53341 1.54622 1.55312 1.55816 1.56622 Alpha virt. eigenvalues -- 1.58894 1.59971 1.60983 1.61489 1.63380 Alpha virt. eigenvalues -- 1.64619 1.65963 1.66696 1.68652 1.71239 Alpha virt. eigenvalues -- 1.71416 1.72174 1.73639 1.75096 1.76709 Alpha virt. eigenvalues -- 1.77392 1.77728 1.80716 1.82188 1.83264 Alpha virt. eigenvalues -- 1.83609 1.85871 1.86780 1.89028 1.93100 Alpha virt. eigenvalues -- 1.94700 1.95826 1.97410 2.02497 2.05327 Alpha virt. eigenvalues -- 2.06157 2.06302 2.08693 2.10563 2.13149 Alpha virt. eigenvalues -- 2.14036 2.14765 2.15885 2.16689 2.21322 Alpha virt. eigenvalues -- 2.22794 2.24118 2.26700 2.28330 2.28818 Alpha virt. eigenvalues -- 2.33302 2.33608 2.38690 2.40472 2.44803 Alpha virt. eigenvalues -- 2.46138 2.47100 2.48590 2.50329 2.50941 Alpha virt. eigenvalues -- 2.51455 2.52627 2.53087 2.53990 2.54743 Alpha virt. eigenvalues -- 2.56381 2.58138 2.58653 2.61428 2.62714 Alpha virt. eigenvalues -- 2.63957 2.64850 2.65763 2.66573 2.67074 Alpha virt. eigenvalues -- 2.68499 2.69131 2.70733 2.71476 2.71985 Alpha virt. eigenvalues -- 2.73234 2.76882 2.77439 2.78442 2.79278 Alpha virt. eigenvalues -- 2.81164 2.83682 2.84596 2.86997 2.89408 Alpha virt. eigenvalues -- 2.91201 2.93079 2.94153 2.96447 2.97838 Alpha virt. eigenvalues -- 2.98060 3.00110 3.00616 3.02056 3.02642 Alpha virt. eigenvalues -- 3.03582 3.05500 3.06896 3.08084 3.08241 Alpha virt. eigenvalues -- 3.11485 3.12227 3.14213 3.14416 3.15765 Alpha virt. eigenvalues -- 3.16116 3.17780 3.18371 3.18654 3.20039 Alpha virt. eigenvalues -- 3.21176 3.22415 3.24735 3.25072 3.26434 Alpha virt. eigenvalues -- 3.27219 3.28016 3.29232 3.30625 3.31088 Alpha virt. eigenvalues -- 3.32008 3.33115 3.34216 3.36259 3.36705 Alpha virt. eigenvalues -- 3.37336 3.38921 3.39459 3.39884 3.41766 Alpha virt. eigenvalues -- 3.43576 3.44388 3.45281 3.46070 3.46215 Alpha virt. eigenvalues -- 3.47664 3.47917 3.49447 3.49962 3.50348 Alpha virt. eigenvalues -- 3.51659 3.53786 3.54308 3.55197 3.56165 Alpha virt. eigenvalues -- 3.57390 3.58405 3.60438 3.62262 3.62943 Alpha virt. eigenvalues -- 3.63354 3.65229 3.66087 3.68258 3.69558 Alpha virt. eigenvalues -- 3.70668 3.70695 3.72434 3.74507 3.75747 Alpha virt. eigenvalues -- 3.76727 3.78088 3.79616 3.80653 3.81653 Alpha virt. eigenvalues -- 3.83064 3.83821 3.85417 3.86798 3.89182 Alpha virt. eigenvalues -- 3.93042 3.99076 4.00107 4.01981 4.04861 Alpha virt. eigenvalues -- 4.06141 4.06680 4.13527 4.18689 4.22267 Alpha virt. eigenvalues -- 4.31029 4.40219 4.40898 4.41982 4.46875 Alpha virt. eigenvalues -- 4.52193 4.62307 4.64485 4.67103 4.67895 Alpha virt. eigenvalues -- 4.70701 4.72782 4.74182 4.87792 4.90264 Alpha virt. eigenvalues -- 4.91883 4.92260 4.93217 4.94300 4.96479 Alpha virt. eigenvalues -- 5.00841 5.03761 5.13455 5.14354 5.19362 Alpha virt. eigenvalues -- 5.34130 5.37537 5.38070 5.41519 5.50665 Alpha virt. eigenvalues -- 5.77550 5.87350 6.19683 6.61520 6.66432 Alpha virt. eigenvalues -- 6.70116 6.74659 6.80346 6.84582 6.86014 Alpha virt. eigenvalues -- 6.91150 6.91266 6.95982 7.04520 7.14720 Alpha virt. eigenvalues -- 7.16297 7.32512 7.39545 23.52587 23.57531 Alpha virt. eigenvalues -- 23.78513 23.86025 23.87178 23.87917 23.90498 Alpha virt. eigenvalues -- 23.92236 23.95327 23.98155 23.99169 23.99969 Alpha virt. eigenvalues -- 24.02732 24.08235 35.44097 35.49840 49.82254 Alpha virt. eigenvalues -- 49.91409 49.92211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871817 0.195801 -0.072314 0.109725 0.054004 -0.015932 2 O 0.195801 8.329317 0.489168 -0.657926 0.023831 -0.036344 3 C -0.072314 0.489168 6.964016 -0.834646 0.760374 -1.563284 4 C 0.109725 -0.657926 -0.834646 11.239792 -2.105784 0.110259 5 C 0.054004 0.023831 0.760374 -2.105784 11.211946 -3.106329 6 C -0.015932 -0.036344 -1.563284 0.110259 -3.106329 10.939997 7 N 0.000813 0.001195 0.035253 0.024224 0.524052 -0.256480 8 C -0.000250 0.000129 -0.021773 -0.009733 0.544589 -0.438624 9 C -0.001433 0.000689 -0.028497 0.005148 -0.502899 0.389399 10 C -0.000731 -0.000410 -0.153474 0.700579 -0.399575 0.053453 11 C -0.000200 -0.000086 -0.025310 0.203551 0.042580 -0.178843 12 C 0.000217 0.000219 0.010672 -0.028204 0.131969 -0.087169 13 C 0.000924 -0.000216 0.020669 -0.122805 -0.212072 0.113544 14 C 0.000663 -0.001237 0.117590 -0.464636 0.317393 -0.201312 15 H -0.000004 0.000030 0.003878 0.001365 0.038486 -0.023448 16 H 0.000003 0.000003 0.000209 -0.000510 0.000894 0.000448 17 H 0.000000 -0.000000 0.000019 -0.000059 -0.000414 0.000349 18 H 0.000000 0.000000 0.000031 0.000228 0.000514 -0.000543 19 N 0.000019 -0.000001 0.010020 -0.089236 -0.016909 0.123439 20 O -0.000000 0.000000 0.000517 0.002533 0.016277 -0.020035 21 O -0.000003 0.000001 -0.002237 0.048869 0.051458 -0.113766 22 H -0.000001 0.000000 -0.000337 -0.003420 -0.028277 0.048321 23 H -0.000000 -0.000008 -0.002684 0.011894 0.075865 -0.065630 24 C -0.023426 0.054214 0.222735 -1.319986 -1.284598 0.166586 25 C -0.190474 0.117509 -0.083717 -0.810766 -0.596882 0.063576 26 H 0.002286 -0.006769 -0.116941 -0.011392 0.006014 0.040091 27 H 0.000467 -0.000334 0.011702 -0.017000 0.000084 -0.193710 28 H 0.000063 -0.000542 0.013262 -0.031964 0.444159 -0.084471 29 H -0.000951 0.006985 -0.048066 0.433388 -0.085218 0.019470 30 H 0.411079 -0.044635 0.019055 0.002266 0.000614 -0.000360 31 H 0.409344 -0.027150 -0.041377 0.008371 -0.004070 0.003138 32 H 0.404776 -0.029414 -0.044361 -0.000483 -0.001393 0.000027 7 8 9 10 11 12 1 C 0.000813 -0.000250 -0.001433 -0.000731 -0.000200 0.000217 2 O 0.001195 0.000129 0.000689 -0.000410 -0.000086 0.000219 3 C 0.035253 -0.021773 -0.028497 -0.153474 -0.025310 0.010672 4 C 0.024224 -0.009733 0.005148 0.700579 0.203551 -0.028204 5 C 0.524052 0.544589 -0.502899 -0.399575 0.042580 0.131969 6 C -0.256480 -0.438624 0.389399 0.053453 -0.178843 -0.087169 7 N 6.536841 0.037426 0.004841 0.028353 0.033328 0.021678 8 C 0.037426 9.733624 -2.585913 -0.964258 0.209474 0.221000 9 C 0.004841 -2.585913 12.166996 0.073753 -2.054241 -0.236171 10 C 0.028353 -0.964258 0.073753 11.145000 -0.317765 -1.165785 11 C 0.033328 0.209474 -2.054241 -0.317765 7.921385 0.200226 12 C 0.021678 0.221000 -0.236171 -1.165785 0.200226 6.110997 13 C 0.001139 -0.887213 -0.330847 0.756072 -0.734392 0.344832 14 C 0.089152 0.637827 -2.243365 -3.033521 0.744199 0.061575 15 H 0.011576 -0.018291 -0.014671 -0.004314 0.006442 0.015868 16 H -0.000143 0.005946 0.019419 0.001415 0.004126 -0.034899 17 H -0.000035 0.001671 0.018479 0.003412 -0.036870 0.404465 18 H 0.000114 0.000221 -0.012557 -0.097150 0.458054 -0.008776 19 N 0.007959 -0.464855 0.648144 -0.429817 -0.185010 -0.065834 20 O 0.000732 0.056045 -0.050478 -0.093323 0.003719 0.156028 21 O -0.002259 0.448321 -0.444474 -0.034586 0.190212 0.011412 22 H -0.054755 0.421250 0.002844 -0.022861 -0.008714 0.002287 23 H 0.386220 -0.062620 0.014541 0.018438 0.002399 0.000496 24 C -0.273136 -0.582677 0.232585 -0.474021 -0.138158 -0.012913 25 C 0.007630 -0.008357 0.064343 0.124620 0.014621 -0.004783 26 H -0.001111 0.000286 0.001150 0.000317 0.000021 -0.000022 27 H 0.016647 0.008567 -0.013885 -0.003917 -0.000183 0.000185 28 H 0.003449 -0.012331 0.039019 0.005932 -0.004159 0.001794 29 H -0.000198 0.002119 -0.003724 0.001132 0.000634 0.000080 30 H 0.000001 -0.000003 0.000004 -0.000001 -0.000000 0.000001 31 H -0.000062 -0.000087 0.000227 0.000019 0.000000 -0.000002 32 H 0.000041 0.000166 -0.000534 -0.000033 0.000004 0.000004 13 14 15 16 17 18 1 C 0.000924 0.000663 -0.000004 0.000003 0.000000 0.000000 2 O -0.000216 -0.001237 0.000030 0.000003 -0.000000 0.000000 3 C 0.020669 0.117590 0.003878 0.000209 0.000019 0.000031 4 C -0.122805 -0.464636 0.001365 -0.000510 -0.000059 0.000228 5 C -0.212072 0.317393 0.038486 0.000894 -0.000414 0.000514 6 C 0.113544 -0.201312 -0.023448 0.000448 0.000349 -0.000543 7 N 0.001139 0.089152 0.011576 -0.000143 -0.000035 0.000114 8 C -0.887213 0.637827 -0.018291 0.005946 0.001671 0.000221 9 C -0.330847 -2.243365 -0.014671 0.019419 0.018479 -0.012557 10 C 0.756072 -3.033521 -0.004314 0.001415 0.003412 -0.097150 11 C -0.734392 0.744199 0.006442 0.004126 -0.036870 0.458054 12 C 0.344832 0.061575 0.015868 -0.034899 0.404465 -0.008776 13 C 6.933110 -0.098927 -0.056061 0.378236 -0.049758 0.002903 14 C -0.098927 9.557756 0.410394 -0.026128 0.008826 0.012082 15 H -0.056061 0.410394 0.533716 -0.004855 -0.000303 0.000053 16 H 0.378236 -0.026128 -0.004855 0.531777 -0.004459 -0.000216 17 H -0.049758 0.008826 -0.000303 -0.004459 0.525196 -0.004298 18 H 0.002903 0.012082 0.000053 -0.000216 -0.004298 0.481903 19 N 0.085443 0.022170 0.000208 0.000296 -0.000470 -0.008050 20 O -0.000170 -0.096045 0.000075 0.000000 0.000097 0.009387 21 O -0.067297 0.095864 -0.000018 0.000005 0.000030 -0.000384 22 H -0.009107 -0.028935 0.000393 0.000020 -0.000003 0.000004 23 H -0.004223 -0.017743 -0.000122 0.000001 0.000000 -0.000000 24 C 0.294266 0.446511 -0.019103 -0.001046 0.000077 -0.000100 25 C -0.011026 -0.173062 -0.005854 0.000121 -0.000010 0.000007 26 H -0.000297 -0.001349 -0.000012 0.000000 0.000000 -0.000000 27 H 0.002135 0.013770 0.000119 -0.000000 0.000000 -0.000000 28 H -0.002868 -0.019657 -0.000007 0.000006 0.000001 0.000003 29 H -0.000781 0.000304 -0.000002 0.000000 0.000000 0.000000 30 H 0.000005 -0.000012 0.000000 0.000000 0.000000 0.000000 31 H -0.000045 -0.000188 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000136 0.000416 -0.000002 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000019 -0.000000 -0.000003 -0.000001 -0.000000 -0.023426 2 O -0.000001 0.000000 0.000001 0.000000 -0.000008 0.054214 3 C 0.010020 0.000517 -0.002237 -0.000337 -0.002684 0.222735 4 C -0.089236 0.002533 0.048869 -0.003420 0.011894 -1.319986 5 C -0.016909 0.016277 0.051458 -0.028277 0.075865 -1.284598 6 C 0.123439 -0.020035 -0.113766 0.048321 -0.065630 0.166586 7 N 0.007959 0.000732 -0.002259 -0.054755 0.386220 -0.273136 8 C -0.464855 0.056045 0.448321 0.421250 -0.062620 -0.582677 9 C 0.648144 -0.050478 -0.444474 0.002844 0.014541 0.232585 10 C -0.429817 -0.093323 -0.034586 -0.022861 0.018438 -0.474021 11 C -0.185010 0.003719 0.190212 -0.008714 0.002399 -0.138158 12 C -0.065834 0.156028 0.011412 0.002287 0.000496 -0.012913 13 C 0.085443 -0.000170 -0.067297 -0.009107 -0.004223 0.294266 14 C 0.022170 -0.096045 0.095864 -0.028935 -0.017743 0.446511 15 H 0.000208 0.000075 -0.000018 0.000393 -0.000122 -0.019103 16 H 0.000296 0.000000 0.000005 0.000020 0.000001 -0.001046 17 H -0.000470 0.000097 0.000030 -0.000003 0.000000 0.000077 18 H -0.008050 0.009387 -0.000384 0.000004 -0.000000 -0.000100 19 N 6.914689 0.369687 0.060441 0.011772 -0.001336 0.047079 20 O 0.369687 7.748557 -0.039858 -0.000052 0.000011 -0.001963 21 O 0.060441 -0.039858 7.997233 -0.010735 0.000235 -0.019369 22 H 0.011772 -0.000052 -0.010735 0.486211 -0.006578 0.010705 23 H -0.001336 0.000011 0.000235 -0.006578 0.388407 -0.083132 24 C 0.047079 -0.001963 -0.019369 0.010705 -0.083132 9.132225 25 C -0.004264 0.000014 0.000308 -0.000780 0.005371 -0.445297 26 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000010 -0.034411 27 H -0.000024 0.000000 -0.000004 -0.000038 0.003653 0.513494 28 H -0.001535 0.000029 0.002646 -0.000113 -0.000339 -0.004750 29 H -0.000006 0.000001 -0.000011 -0.000001 0.000025 -0.002946 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.001732 31 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000788 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.026748 25 26 27 28 29 30 1 C -0.190474 0.002286 0.000467 0.000063 -0.000951 0.411079 2 O 0.117509 -0.006769 -0.000334 -0.000542 0.006985 -0.044635 3 C -0.083717 -0.116941 0.011702 0.013262 -0.048066 0.019055 4 C -0.810766 -0.011392 -0.017000 -0.031964 0.433388 0.002266 5 C -0.596882 0.006014 0.000084 0.444159 -0.085218 0.000614 6 C 0.063576 0.040091 -0.193710 -0.084471 0.019470 -0.000360 7 N 0.007630 -0.001111 0.016647 0.003449 -0.000198 0.000001 8 C -0.008357 0.000286 0.008567 -0.012331 0.002119 -0.000003 9 C 0.064343 0.001150 -0.013885 0.039019 -0.003724 0.000004 10 C 0.124620 0.000317 -0.003917 0.005932 0.001132 -0.000001 11 C 0.014621 0.000021 -0.000183 -0.004159 0.000634 -0.000000 12 C -0.004783 -0.000022 0.000185 0.001794 0.000080 0.000001 13 C -0.011026 -0.000297 0.002135 -0.002868 -0.000781 0.000005 14 C -0.173062 -0.001349 0.013770 -0.019657 0.000304 -0.000012 15 H -0.005854 -0.000012 0.000119 -0.000007 -0.000002 0.000000 16 H 0.000121 0.000000 -0.000000 0.000006 0.000000 0.000000 17 H -0.000010 0.000000 0.000000 0.000001 0.000000 0.000000 18 H 0.000007 -0.000000 -0.000000 0.000003 0.000000 0.000000 19 N -0.004264 0.000000 -0.000024 -0.001535 -0.000006 0.000000 20 O 0.000014 -0.000000 0.000000 0.000029 0.000001 0.000000 21 O 0.000308 -0.000000 -0.000004 0.002646 -0.000011 -0.000000 22 H -0.000780 -0.000001 -0.000038 -0.000113 -0.000001 -0.000000 23 H 0.005371 -0.000010 0.003653 -0.000339 0.000025 -0.000000 24 C -0.445297 -0.034411 0.513494 -0.004750 -0.002946 -0.001732 25 C 7.337833 0.469694 0.004392 0.002095 0.033305 -0.010134 26 H 0.469694 0.538013 -0.005909 0.000090 -0.000277 0.000092 27 H 0.004392 -0.005909 0.545450 -0.000426 0.000081 -0.000001 28 H 0.002095 0.000090 -0.000426 0.527328 -0.005620 -0.000000 29 H 0.033305 -0.000277 0.000081 -0.005620 0.521574 -0.000050 30 H -0.010134 0.000092 -0.000001 -0.000000 -0.000050 0.505908 31 H 0.025841 -0.000554 0.000045 -0.000003 0.000095 -0.022631 32 H 0.016862 -0.000677 0.000042 -0.000001 0.000095 -0.023430 31 32 1 C 0.409344 0.404776 2 O -0.027150 -0.029414 3 C -0.041377 -0.044361 4 C 0.008371 -0.000483 5 C -0.004070 -0.001393 6 C 0.003138 0.000027 7 N -0.000062 0.000041 8 C -0.000087 0.000166 9 C 0.000227 -0.000534 10 C 0.000019 -0.000033 11 C 0.000000 0.000004 12 C -0.000002 0.000004 13 C -0.000045 0.000136 14 C -0.000188 0.000416 15 H 0.000000 -0.000002 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 H -0.000000 0.000000 19 N 0.000000 -0.000000 20 O -0.000000 0.000000 21 O -0.000000 0.000000 22 H 0.000000 -0.000000 23 H 0.000002 -0.000001 24 C 0.000788 0.026748 25 C 0.025841 0.016862 26 H -0.000554 -0.000677 27 H 0.000045 0.000042 28 H -0.000003 -0.000001 29 H 0.000095 0.000095 30 H -0.022631 -0.023430 31 H 0.544656 -0.046049 32 H -0.046049 0.551055 Mulliken charges: 1 1 C -0.156280 2 O -0.414016 3 C 0.359848 4 C -0.393642 5 C 0.099317 6 C 0.314185 7 N -0.184487 8 C -0.271679 9 C 0.842105 10 C 0.283050 11 C -0.351044 12 C -0.051447 13 C -0.345309 14 C -0.130373 15 H 0.124463 16 H 0.129331 17 H 0.134057 18 H 0.166570 19 N -0.034018 20 O -0.061788 21 O -0.172032 22 H 0.190899 23 H 0.336870 24 C -0.425248 25 C 0.057264 26 H 0.121676 27 H 0.114597 28 H 0.128910 29 H 0.128562 30 H 0.163965 31 H 0.149689 32 H 0.146006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303379 2 O -0.414016 3 C 0.359848 4 C -0.265081 5 C 0.228227 6 C 0.314185 7 N 0.152383 8 C -0.080780 9 C 0.842105 10 C 0.283050 11 C -0.184473 12 C 0.082610 13 C -0.215979 14 C -0.005910 19 N -0.034018 20 O -0.061788 21 O -0.172032 24 C -0.310651 25 C 0.178939 Electronic spatial extent (au): = 5992.1371 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3748 Y= 0.5582 Z= 5.3296 Tot= 6.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7260 YY= -85.7624 ZZ= -97.4819 XY= 10.2781 XZ= 1.4309 YZ= -10.1605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.2641 YY= -1.7723 ZZ= -13.4918 XY= 10.2781 XZ= 1.4309 YZ= -10.1605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -208.6046 YYY= 11.2796 ZZZ= -1.7447 XYY= 26.1225 XXY= 62.4582 XXZ= 21.0890 XZZ= -6.5284 YZZ= -14.8285 YYZ= 32.8901 XYZ= -10.1540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4740.7554 YYYY= -991.8866 ZZZZ= -651.3438 XXXY= -35.7400 XXXZ= 50.2806 YYYX= 65.6691 YYYZ= -45.8975 ZZZX= -24.6427 ZZZY= -34.8145 XXYY= -1095.7982 XXZZ= -1094.0750 YYZZ= -275.2357 XXYZ= -87.7039 YYXZ= 8.4903 ZZXY= -8.6346 N-N= 1.354988591949D+03 E-N=-4.734592004198D+03 KE= 8.728890666474D+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 -0.000604723 -0.000035763 -0.009437000 2 8 0.017850455 0.000045266 0.014805813 3 6 -0.015998072 -0.000186946 -0.008918359 4 6 0.003615535 -0.001809450 0.006174014 5 6 0.001230909 0.000500938 0.005713259 6 6 -0.021864360 0.011039737 -0.026599670 7 7 0.014182742 0.022628138 -0.021209475 8 6 0.017625285 -0.025030680 0.047656148 9 6 0.000160636 0.007446375 -0.009240039 10 6 0.001018509 0.000089938 0.005524290 11 6 0.002500651 0.004363872 -0.001011310 12 6 0.000129113 -0.000727267 -0.003223054 13 6 0.000327592 -0.001697948 0.000835758 14 6 0.000126064 0.002969263 -0.004207173 15 1 -0.000592528 -0.001540179 -0.000790709 16 1 0.000458559 0.000501893 0.000086896 17 1 -0.000078452 0.000234908 -0.000229855 18 1 0.000015912 0.000549678 0.000287439 19 7 -0.000627730 -0.006318493 0.015109614 20 8 -0.000545120 0.002367493 -0.010939210 21 8 0.002595774 0.004754745 -0.009198932 22 1 -0.001898931 0.001812514 -0.002123086 23 1 -0.026184857 -0.023099492 0.012023000 24 6 0.000401514 0.000480381 -0.000505786 25 6 0.007149470 0.000661286 -0.001313126 26 1 0.000396040 0.000013684 0.000779607 27 1 -0.000118125 -0.000605437 -0.003028023 28 1 -0.001224388 0.000413996 0.000137996 29 1 0.000966724 0.000140111 0.000414476 30 1 0.000781673 0.000014678 0.000531417 31 1 -0.000910200 -0.000168064 0.000949372 32 1 -0.000885670 0.000190826 0.000945706 ------------------------------------------------------------------- Cartesian Forces: Max 0.047656148 RMS 0.009644413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036895397 RMS 0.006258156 Search for a local minimum. Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00712 0.00712 0.00824 0.01432 0.01578 Eigenvalues --- 0.01705 0.01742 0.01962 0.02105 0.02108 Eigenvalues --- 0.02140 0.02152 0.02153 0.02165 0.02171 Eigenvalues --- 0.02173 0.02182 0.02187 0.02199 0.02209 Eigenvalues --- 0.02220 0.02237 0.02240 0.02241 0.02257 Eigenvalues --- 0.02499 0.03421 0.10053 0.10658 0.15968 Eigenvalues --- 0.15991 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21995 0.22000 0.22000 Eigenvalues --- 0.22013 0.22479 0.22950 0.23976 0.24432 Eigenvalues --- 0.24778 0.24877 0.24991 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.32845 0.34295 0.34318 Eigenvalues --- 0.34929 0.35056 0.35257 0.35604 0.35611 Eigenvalues --- 0.35638 0.35654 0.35689 0.35789 0.35878 Eigenvalues --- 0.35949 0.37230 0.42073 0.42277 0.42517 Eigenvalues --- 0.42518 0.42628 0.44224 0.45760 0.45990 Eigenvalues --- 0.46277 0.46586 0.46709 0.47496 0.47808 Eigenvalues --- 0.48062 0.51908 0.76495 0.92295 0.93298 RFO step: Lambda=-1.72558034D-02 EMin= 7.11884486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13900845 RMS(Int)= 0.00337306 Iteration 2 RMS(Cart)= 0.00620876 RMS(Int)= 0.00019348 Iteration 3 RMS(Cart)= 0.00001269 RMS(Int)= 0.00019332 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68270 0.00701 0.00000 0.01584 0.01584 2.69854 R2 2.05584 -0.00090 0.00000 -0.00244 -0.00244 2.05340 R3 2.06797 -0.00090 0.00000 -0.00248 -0.00248 2.06548 R4 2.06836 -0.00089 0.00000 -0.00248 -0.00248 2.06587 R5 2.57988 -0.01798 0.00000 -0.03353 -0.03353 2.54635 R6 2.64084 0.00489 0.00000 0.01056 0.01053 2.65137 R7 2.63663 0.00359 0.00000 0.00793 0.00791 2.64454 R8 2.61362 -0.00684 0.00000 -0.01373 -0.01374 2.59988 R9 2.04652 -0.00068 0.00000 -0.00181 -0.00181 2.04470 R10 2.65072 -0.00287 0.00000 -0.00660 -0.00657 2.64415 R11 2.04627 0.00022 0.00000 0.00060 0.00060 2.04687 R12 2.66187 0.01724 0.00000 0.03751 0.03751 2.69938 R13 2.63499 0.00058 0.00000 0.00088 0.00091 2.63590 R14 2.39863 0.03292 0.00000 0.04209 0.04209 2.44072 R15 2.02201 -0.03690 0.00000 -0.09471 -0.09471 1.92730 R16 2.82625 -0.01881 0.00000 -0.05442 -0.05442 2.77182 R17 2.05790 -0.00227 0.00000 -0.00619 -0.00619 2.05172 R18 2.64774 -0.00661 0.00000 -0.01471 -0.01469 2.63305 R19 2.64420 0.00047 0.00000 0.00091 0.00094 2.64514 R20 2.62773 -0.00541 0.00000 -0.01160 -0.01162 2.61611 R21 2.78560 -0.00267 0.00000 -0.00723 -0.00723 2.77837 R22 2.61750 0.00459 0.00000 0.00929 0.00925 2.62675 R23 2.04161 0.00021 0.00000 0.00055 0.00055 2.04216 R24 2.63121 0.00117 0.00000 0.00307 0.00305 2.63426 R25 2.04571 -0.00024 0.00000 -0.00064 -0.00064 2.04507 R26 2.62158 0.00023 0.00000 0.00101 0.00103 2.62260 R27 2.04694 -0.00051 0.00000 -0.00137 -0.00137 2.04556 R28 2.04412 0.00042 0.00000 0.00113 0.00113 2.04526 R29 2.31449 -0.01116 0.00000 -0.01175 -0.01175 2.30275 R30 2.31893 0.00771 0.00000 0.00820 0.00820 2.32713 R31 2.62954 -0.00623 0.00000 -0.01263 -0.01262 2.61692 R32 2.04705 0.00125 0.00000 0.00334 0.00334 2.05040 R33 2.04273 -0.00075 0.00000 -0.00199 -0.00199 2.04073 A1 1.84852 -0.00047 0.00000 -0.00349 -0.00350 1.84501 A2 1.94397 -0.00060 0.00000 -0.00294 -0.00295 1.94102 A3 1.94446 -0.00057 0.00000 -0.00279 -0.00279 1.94166 A4 1.90813 0.00012 0.00000 -0.00017 -0.00018 1.90795 A5 1.90772 0.00015 0.00000 0.00008 0.00007 1.90779 A6 1.90975 0.00133 0.00000 0.00893 0.00892 1.91868 A7 2.06526 0.00456 0.00000 0.01707 0.01707 2.08232 A8 2.02321 -0.00231 0.00000 -0.00972 -0.00969 2.01352 A9 2.17649 0.00009 0.00000 -0.00074 -0.00070 2.17579 A10 2.08338 0.00221 0.00000 0.01046 0.01039 2.09378 A11 2.10239 -0.00028 0.00000 0.00001 -0.00005 2.10234 A12 2.07097 0.00096 0.00000 0.00458 0.00459 2.07555 A13 2.10980 -0.00068 0.00000 -0.00466 -0.00466 2.10514 A14 2.10701 -0.00461 0.00000 -0.01978 -0.01979 2.08722 A15 2.08878 0.00107 0.00000 0.00301 0.00299 2.09177 A16 2.08687 0.00355 0.00000 0.01705 0.01703 2.10390 A17 2.14512 -0.00962 0.00000 -0.03546 -0.03553 2.10959 A18 2.06571 0.00833 0.00000 0.03087 0.03090 2.09661 A19 2.06835 0.00133 0.00000 0.00570 0.00566 2.07401 A20 2.15936 0.02299 0.00000 0.09689 0.09663 2.25600 A21 2.06191 -0.01165 0.00000 -0.04933 -0.04958 2.01233 A22 2.06191 -0.01134 0.00000 -0.04756 -0.04782 2.01409 A23 2.24141 -0.00532 0.00000 -0.02208 -0.02213 2.21928 A24 2.03059 0.00024 0.00000 -0.00189 -0.00195 2.02864 A25 2.00724 0.00513 0.00000 0.02560 0.02555 2.03279 A26 2.16818 -0.01627 0.00000 -0.06099 -0.06100 2.10718 A27 2.07172 0.00917 0.00000 0.03509 0.03506 2.10678 A28 2.03644 0.00707 0.00000 0.02551 0.02556 2.06199 A29 2.13789 -0.00043 0.00000 -0.00346 -0.00349 2.13440 A30 2.10278 -0.01318 0.00000 -0.04851 -0.04851 2.05426 A31 2.04217 0.01360 0.00000 0.05174 0.05173 2.09390 A32 2.08331 -0.00230 0.00000 -0.01012 -0.01018 2.07313 A33 2.07612 0.00058 0.00000 0.00185 0.00188 2.07799 A34 2.12373 0.00172 0.00000 0.00830 0.00833 2.13206 A35 2.08710 0.00180 0.00000 0.00965 0.00958 2.09668 A36 2.09231 -0.00075 0.00000 -0.00399 -0.00396 2.08835 A37 2.10378 -0.00105 0.00000 -0.00566 -0.00562 2.09816 A38 2.10075 -0.00058 0.00000 0.00056 0.00053 2.10128 A39 2.09595 0.00069 0.00000 0.00199 0.00200 2.09794 A40 2.08648 -0.00011 0.00000 -0.00252 -0.00252 2.08397 A41 2.12082 -0.00556 0.00000 -0.02204 -0.02202 2.09880 A42 2.06980 0.00460 0.00000 0.02124 0.02120 2.09100 A43 2.09253 0.00096 0.00000 0.00072 0.00068 2.09321 A44 2.05745 0.00393 0.00000 0.01493 0.01365 2.07110 A45 2.05351 -0.01007 0.00000 -0.03743 -0.03871 2.01480 A46 2.17219 0.00616 0.00000 0.02326 0.02198 2.19417 A47 2.11576 -0.00335 0.00000 -0.01371 -0.01368 2.10208 A48 2.07371 0.00450 0.00000 0.02277 0.02275 2.09646 A49 2.09370 -0.00115 0.00000 -0.00909 -0.00912 2.08459 A50 2.09082 -0.00230 0.00000 -0.00760 -0.00764 2.08318 A51 2.11330 0.00162 0.00000 0.00651 0.00651 2.11981 A52 2.07886 0.00069 0.00000 0.00127 0.00127 2.08013 D1 -3.13674 0.00001 0.00000 -0.00004 -0.00004 -3.13678 D2 -1.06390 -0.00045 0.00000 -0.00394 -0.00393 -1.06783 D3 1.07384 0.00042 0.00000 0.00348 0.00348 1.07731 D4 3.11220 0.00001 0.00000 -0.00037 -0.00036 3.11184 D5 -0.01353 -0.00004 0.00000 -0.00044 -0.00045 -0.01398 D6 3.13083 0.00019 0.00000 0.00660 0.00670 3.13753 D7 -0.01889 -0.00015 0.00000 -0.00365 -0.00361 -0.02250 D8 -0.02573 0.00022 0.00000 0.00657 0.00668 -0.01904 D9 3.10774 -0.00012 0.00000 -0.00368 -0.00363 3.10411 D10 3.12576 0.00015 0.00000 0.00567 0.00577 3.13153 D11 0.00612 -0.00018 0.00000 -0.00397 -0.00395 0.00217 D12 0.00053 0.00014 0.00000 0.00578 0.00586 0.00639 D13 -3.11910 -0.00019 0.00000 -0.00386 -0.00386 -3.12297 D14 0.01004 -0.00053 0.00000 -0.01508 -0.01499 -0.00495 D15 3.11657 -0.00012 0.00000 -0.00577 -0.00579 3.11078 D16 -3.12324 -0.00020 0.00000 -0.00464 -0.00455 -3.12779 D17 -0.01672 0.00022 0.00000 0.00466 0.00466 -0.01206 D18 3.07429 0.00107 0.00000 0.02511 0.02502 3.09931 D19 0.03036 0.00051 0.00000 0.01111 0.01112 0.04149 D20 -0.03227 0.00070 0.00000 0.01609 0.01603 -0.01624 D21 -3.07620 0.00014 0.00000 0.00210 0.00214 -3.07406 D22 0.86466 -0.00188 0.00000 -0.04444 -0.04431 0.82035 D23 -2.27693 -0.00001 0.00000 -0.00008 0.00003 -2.27690 D24 -2.37474 -0.00095 0.00000 -0.02910 -0.02921 -2.40394 D25 0.76686 0.00092 0.00000 0.01526 0.01513 0.78199 D26 -0.05601 -0.00012 0.00000 0.00151 0.00156 -0.05445 D27 3.09134 0.00005 0.00000 0.00756 0.00770 3.09904 D28 -3.10431 -0.00001 0.00000 -0.00942 -0.00966 -3.11398 D29 0.04304 0.00016 0.00000 -0.00337 -0.00352 0.03951 D30 0.21142 0.00045 0.00000 0.01071 0.01078 0.22220 D31 -3.03105 0.00139 0.00000 0.03315 0.03310 -2.99796 D32 -2.93017 -0.00142 0.00000 -0.03365 -0.03360 -2.96377 D33 0.11054 -0.00048 0.00000 -0.01121 -0.01128 0.09927 D34 -2.40999 0.00078 0.00000 0.01886 0.01890 -2.39109 D35 0.86152 0.00039 0.00000 0.02024 0.02034 0.88185 D36 0.83136 0.00007 0.00000 -0.00204 -0.00213 0.82922 D37 -2.18032 -0.00031 0.00000 -0.00066 -0.00069 -2.18102 D38 -3.01927 -0.00084 0.00000 -0.00680 -0.00675 -3.02603 D39 0.15152 -0.00060 0.00000 0.00212 0.00187 0.15340 D40 -0.00519 -0.00027 0.00000 -0.00734 -0.00729 -0.01249 D41 -3.11758 -0.00003 0.00000 0.00158 0.00133 -3.11625 D42 3.03313 -0.00154 0.00000 -0.01457 -0.01469 3.01844 D43 -0.09917 -0.00094 0.00000 -0.00379 -0.00382 -0.10298 D44 0.01170 -0.00013 0.00000 -0.00674 -0.00683 0.00487 D45 -3.12060 0.00047 0.00000 0.00405 0.00405 -3.11655 D46 -0.00541 0.00039 0.00000 0.01330 0.01328 0.00788 D47 -3.13838 0.00038 0.00000 0.00886 0.00888 -3.12950 D48 3.10794 -0.00026 0.00000 0.00312 0.00287 3.11081 D49 -0.02504 -0.00027 0.00000 -0.00132 -0.00154 -0.02657 D50 -2.88524 -0.00045 0.00000 -0.01449 -0.01455 -2.89979 D51 0.26532 -0.00262 0.00000 -0.10346 -0.10343 0.16189 D52 0.28400 -0.00003 0.00000 -0.00525 -0.00529 0.27872 D53 -2.84862 -0.00220 0.00000 -0.09423 -0.09416 -2.94279 D54 0.00972 -0.00013 0.00000 -0.00519 -0.00529 0.00443 D55 -3.13223 -0.00008 0.00000 -0.00416 -0.00422 -3.13645 D56 -3.14074 -0.00012 0.00000 -0.00066 -0.00077 -3.14151 D57 0.00049 -0.00007 0.00000 0.00037 0.00029 0.00079 D58 -0.00338 -0.00024 0.00000 -0.00840 -0.00843 -0.01182 D59 3.13351 -0.00015 0.00000 -0.00188 -0.00189 3.13162 D60 3.13857 -0.00029 0.00000 -0.00944 -0.00951 3.12906 D61 -0.00772 -0.00020 0.00000 -0.00291 -0.00296 -0.01068 D62 -0.00768 0.00042 0.00000 0.01476 0.01472 0.00704 D63 3.12449 -0.00017 0.00000 0.00394 0.00394 3.12843 D64 3.13858 0.00033 0.00000 0.00826 0.00821 -3.13639 D65 -0.01243 -0.00026 0.00000 -0.00256 -0.00257 -0.01500 D66 0.04101 -0.00046 0.00000 -0.01079 -0.01084 0.03017 D67 -3.12211 -0.00013 0.00000 -0.00127 -0.00127 -3.12338 D68 -3.10640 -0.00062 0.00000 -0.01680 -0.01683 -3.12324 D69 0.01366 -0.00028 0.00000 -0.00728 -0.00727 0.00640 Item Value Threshold Converged? Maximum Force 0.036895 0.000450 NO RMS Force 0.006258 0.000300 NO Maximum Displacement 0.463561 0.001800 NO RMS Displacement 0.137412 0.001200 NO Predicted change in Energy=-9.329326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006321 0.158333 -0.087168 2 8 0 0.005813 0.071496 1.338197 3 6 0 1.180523 0.041656 1.997619 4 6 0 1.083510 -0.006624 3.396472 5 6 0 2.218367 -0.045156 4.173280 6 6 0 3.475951 -0.041989 3.559852 7 7 0 4.672181 -0.029560 4.340466 8 6 0 4.988233 -0.752095 5.363313 9 6 0 4.303810 -1.958030 5.841585 10 6 0 4.069875 -2.152031 7.201389 11 6 0 3.549528 -3.333561 7.701142 12 6 0 3.259435 -4.364668 6.815247 13 6 0 3.497155 -4.202947 5.451228 14 6 0 4.011129 -3.009121 4.964753 15 1 0 4.204281 -2.895977 3.905853 16 1 0 3.280322 -5.008471 4.761413 17 1 0 2.847723 -5.292660 7.190059 18 1 0 3.378429 -3.423524 8.764379 19 7 0 4.349913 -1.030493 8.109884 20 8 0 4.400734 -1.247366 9.307913 21 8 0 4.600409 0.043815 7.562511 22 1 0 5.899082 -0.473710 5.884510 23 1 0 5.360008 0.674266 4.072736 24 6 0 3.577583 0.049974 2.171742 25 6 0 2.438275 0.073923 1.384903 26 1 0 2.540878 0.128404 0.311260 27 1 0 4.553229 0.092265 1.698874 28 1 0 2.132594 -0.053352 5.253004 29 1 0 0.102900 0.004423 3.853668 30 1 0 -1.039582 0.172110 -0.381495 31 1 0 0.489765 1.077749 -0.427196 32 1 0 0.496967 -0.708984 -0.536773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428008 0.000000 3 C 2.395559 1.347468 0.000000 4 C 3.650109 2.324657 1.403044 0.000000 5 C 4.804786 3.598152 2.412085 1.375796 0.000000 6 C 5.037779 4.121952 2.777869 2.398274 1.399222 7 N 6.435021 5.549668 4.205434 3.710823 2.459552 8 C 7.440166 6.457892 5.143597 4.435206 3.096465 9 C 7.622173 6.547691 5.341324 4.489643 3.285027 10 C 8.658714 7.472463 6.343488 5.291365 4.127524 11 C 9.241505 8.039863 7.038072 5.973269 5.003140 12 C 8.870379 7.762968 6.851795 5.951068 5.169332 13 C 7.866417 6.883121 5.942294 5.258976 4.533837 14 C 7.182837 6.219699 5.111111 4.477214 3.553240 15 H 6.549496 5.746815 4.627543 4.283344 3.484616 16 H 7.805363 6.945998 6.127928 5.630943 5.109613 17 H 9.526013 8.431779 7.628625 6.741359 6.085503 18 H 10.126732 8.873437 7.913742 6.764339 5.816985 19 N 9.352634 8.120427 6.968093 5.825285 4.583801 20 O 10.466824 9.196255 8.091461 6.891194 5.707232 21 O 8.923920 7.736483 6.531742 5.452247 4.143541 22 H 8.413385 7.463031 6.135008 5.440426 4.081621 23 H 6.799482 6.042221 4.708970 4.382851 3.224529 24 C 4.227094 3.667806 2.403390 2.779131 2.421295 25 C 2.844032 2.432911 1.399429 2.426579 2.799568 26 H 2.565856 2.735761 2.168386 3.414775 3.879347 27 H 4.885559 4.561744 3.386290 3.864009 3.404871 28 H 5.751807 4.456961 3.393081 2.132949 1.083157 29 H 3.945023 2.518237 2.146526 1.082010 2.140050 30 H 1.086614 2.015022 3.256695 4.337338 5.604231 31 H 1.093006 2.088868 2.725869 4.018562 5.041167 32 H 1.093214 2.089472 2.730174 4.038287 5.058506 6 7 8 9 10 6 C 0.000000 7 N 1.428453 0.000000 8 C 2.458397 1.291573 0.000000 9 C 3.092389 2.471448 1.466785 0.000000 10 C 4.250391 3.612830 2.486308 1.393352 0.000000 11 C 5.290571 4.844679 3.768194 2.432895 1.384386 12 C 5.415720 5.187827 4.259992 2.798328 2.387818 13 C 4.570703 4.475672 3.760242 2.417173 2.756325 14 C 3.326264 3.115206 2.491535 1.399746 2.395954 15 H 2.965708 2.936693 2.708320 2.153302 3.381136 16 H 5.113508 5.186909 4.625579 3.394038 3.838766 17 H 6.414251 6.256920 5.341864 3.880506 3.370064 18 H 6.207366 5.723967 4.614678 3.398048 2.130194 19 N 4.737483 3.913341 2.833481 2.451047 1.470249 20 O 5.945450 5.121745 4.018746 3.539756 2.316319 21 O 4.158492 3.223680 2.370729 2.656491 2.287710 22 H 3.385555 2.021541 1.085721 2.179436 2.810148 23 H 2.079842 1.019881 1.959161 3.342658 4.409181 24 C 1.394860 2.430604 3.580415 4.245849 5.512580 25 C 2.412594 3.706264 4.797117 5.241285 6.438051 26 H 3.384781 4.560910 5.682258 6.168114 7.417014 27 H 2.154481 2.647073 3.785536 4.629036 5.962229 28 H 2.161366 2.698665 2.941952 2.947609 3.457415 29 H 3.386142 4.595264 5.168929 5.044867 5.620892 30 H 5.997507 7.413623 8.378038 8.474435 9.434422 31 H 5.105651 6.438116 7.557416 7.941065 9.024632 32 H 5.108969 6.456120 7.415142 7.532305 8.644490 11 12 13 14 15 11 C 0.000000 12 C 1.390016 0.000000 13 C 2.412610 1.393991 0.000000 14 C 2.793951 2.413892 1.387821 0.000000 15 H 3.876133 3.393281 2.143918 1.082303 0.000000 16 H 3.394084 2.152476 1.082465 2.138417 2.459333 17 H 2.142850 1.082202 2.152386 3.394120 4.286064 18 H 1.080667 2.167725 3.405667 3.874171 4.956372 19 N 2.472207 3.739244 4.226123 3.731165 4.601643 20 O 2.767395 4.151328 4.942260 4.703043 5.651440 21 O 3.539808 4.668119 4.869258 4.051669 4.708550 22 H 4.123021 4.793073 4.456926 3.292207 3.557360 23 H 5.701390 6.109388 5.399784 4.022749 3.756353 24 C 6.482543 6.415015 5.371111 4.164965 3.475416 25 C 7.262280 7.061446 5.995652 4.979393 4.277180 26 H 8.222709 7.937623 6.789281 5.801784 4.983461 27 H 6.983618 6.907635 5.800370 4.536346 3.731234 28 H 4.331380 4.722056 4.372694 3.514050 3.766592 29 H 6.150158 6.150091 5.636943 5.058677 5.023581 30 H 9.933714 9.531893 8.587418 8.013256 7.435900 31 H 9.741237 9.473328 8.454940 7.627295 6.954383 32 H 9.168957 8.662993 7.554142 6.921470 6.185793 16 17 18 19 20 16 H 0.000000 17 H 2.483188 0.000000 18 H 4.306440 2.500761 0.000000 19 N 5.308540 4.611802 2.664346 0.000000 20 O 6.005989 4.823023 2.464995 1.218561 0.000000 21 O 5.925739 5.629262 3.867837 1.231464 2.180240 22 H 5.355680 5.851284 4.832053 2.768072 3.816187 23 H 6.090392 7.185644 6.536823 4.497228 5.658618 24 C 5.690574 7.366135 7.454376 6.084853 7.299700 25 C 6.159594 7.916293 8.220261 7.078098 8.268685 26 H 6.836529 8.763559 9.207221 8.089140 9.289326 27 H 6.084156 7.877771 7.978865 6.511757 7.727570 28 H 5.110004 5.631512 5.023935 3.746074 4.797126 29 H 6.004092 6.835543 6.826053 6.101111 7.056001 30 H 8.482305 10.114508 10.774712 10.128989 11.202525 31 H 8.470593 10.206108 10.634421 9.603498 10.745892 32 H 7.369086 9.286553 10.108560 9.471707 10.604108 21 22 23 24 25 21 O 0.000000 22 H 2.184050 0.000000 23 H 3.626705 2.211555 0.000000 24 C 5.486949 4.410017 2.679657 0.000000 25 C 6.545118 5.702942 4.015144 1.384815 0.000000 26 H 7.538532 6.534614 4.732247 2.131267 1.079910 27 H 5.864027 4.432966 2.573876 1.085024 2.138211 28 H 3.381327 3.842126 3.512643 3.404827 3.882247 29 H 5.829636 6.160248 5.304137 3.860618 3.399060 30 H 9.743366 9.371496 7.813263 5.277513 3.901959 31 H 9.044437 8.456085 6.643151 4.164783 2.843951 32 H 9.110617 8.394705 6.841792 4.171602 2.841559 26 27 28 29 30 26 H 0.000000 27 H 2.444655 0.000000 28 H 4.961911 4.302617 0.000000 29 H 4.302065 4.945329 2.465997 0.000000 30 H 3.647124 5.967733 6.470016 4.389759 0.000000 31 H 2.377738 4.690746 6.020212 4.430292 1.777968 32 H 2.365999 4.700359 6.051995 4.465446 1.778038 31 32 31 H 0.000000 32 H 1.790104 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.794671 0.713975 -0.452818 2 8 0 -4.550212 0.630590 -1.148215 3 6 0 -3.483783 0.087337 -0.529122 4 6 0 -2.314296 0.012961 -1.300681 5 6 0 -1.161644 -0.518988 -0.770362 6 6 0 -1.158298 -0.982458 0.549867 7 7 0 0.007873 -1.586561 1.111635 8 6 0 1.235110 -1.185840 1.073268 9 6 0 1.723728 0.133375 0.658081 10 6 0 2.846701 0.252256 -0.158147 11 6 0 3.415204 1.477901 -0.460016 12 6 0 2.850379 2.628355 0.078104 13 6 0 1.735233 2.537399 0.909601 14 6 0 1.171653 1.301872 1.195778 15 1 0 0.313352 1.238789 1.852071 16 1 0 1.300034 3.431774 1.336714 17 1 0 3.280490 3.594280 -0.152450 18 1 0 4.279415 1.510339 -1.108035 19 7 0 3.399054 -0.977880 -0.744070 20 8 0 4.510422 -0.940127 -1.242393 21 8 0 2.709106 -1.987887 -0.601370 22 1 0 1.978561 -1.879455 1.454018 23 1 0 -0.146344 -2.479380 1.579875 24 6 0 -2.329974 -0.950547 1.306036 25 6 0 -3.488627 -0.402464 0.781783 26 1 0 -4.379708 -0.372921 1.391132 27 1 0 -2.336924 -1.346292 2.316291 28 1 0 -0.272397 -0.597957 -1.383741 29 1 0 -2.339083 0.364592 -2.323661 30 1 0 -6.490031 1.175947 -1.148366 31 1 0 -6.162289 -0.278423 -0.179571 32 1 0 -5.708373 1.338401 0.440356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7745633 0.1922390 0.1775542 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1353.5561660855 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.07D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.57D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999428 0.031779 -0.005658 0.010109 Ang= 3.88 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.396768570 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0039 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 -0.000250229 0.000167750 -0.004099365 2 8 0.005165424 -0.000251032 0.003963428 3 6 -0.007588666 0.000243483 -0.003793746 4 6 -0.000098054 -0.000472916 0.000818060 5 6 0.002750134 -0.001995895 0.002083999 6 6 -0.005654011 0.002870528 -0.005269497 7 7 0.003379934 0.000941895 -0.004438289 8 6 0.004299082 -0.003331857 0.010835298 9 6 -0.000849700 0.000869513 -0.009543305 10 6 -0.004223328 -0.000459858 0.004091994 11 6 0.001318769 0.001087031 0.000855296 12 6 0.000653565 0.000003014 -0.000660457 13 6 -0.000610939 -0.000204734 0.001884564 14 6 0.000057506 0.002297589 -0.000657692 15 1 0.000041644 0.000090588 0.000139113 16 1 -0.000052123 -0.000180952 0.000276639 17 1 -0.000043646 0.000006148 0.000034842 18 1 -0.000616828 -0.000551518 0.000502816 19 7 0.008371935 -0.015378165 0.007674465 20 8 -0.004619830 0.004403711 -0.007294264 21 8 -0.003584438 0.011178982 0.003577738 22 1 0.001029993 -0.000202063 -0.006519602 23 1 -0.001969266 -0.001095193 0.000549833 24 6 0.003744200 -0.000366215 0.003394430 25 6 0.000356830 0.000551636 0.000591725 26 1 -0.000438284 0.000127931 0.000022844 27 1 -0.000346485 -0.000511812 -0.000008661 28 1 0.000208598 0.000118917 -0.000446840 29 1 -0.000259746 0.000137565 -0.000689471 30 1 0.000048564 -0.000026885 0.000495296 31 1 -0.000092525 -0.000083416 0.000821759 32 1 -0.000128080 0.000016230 0.000807048 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378165 RMS 0.003574028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012512797 RMS 0.002799880 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.74D-03 DEPred=-9.33D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5420D-01 Trust test= 8.30D-01 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00820 0.00862 0.01432 0.01571 Eigenvalues --- 0.01708 0.01752 0.01960 0.02091 0.02111 Eigenvalues --- 0.02140 0.02146 0.02152 0.02165 0.02171 Eigenvalues --- 0.02172 0.02182 0.02188 0.02206 0.02219 Eigenvalues --- 0.02220 0.02237 0.02239 0.02243 0.02257 Eigenvalues --- 0.02516 0.03420 0.10070 0.10699 0.15401 Eigenvalues --- 0.15994 0.15994 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16049 0.19749 0.21994 0.22000 Eigenvalues --- 0.22164 0.22511 0.22903 0.23814 0.24377 Eigenvalues --- 0.24783 0.24871 0.24980 0.24995 0.24997 Eigenvalues --- 0.25000 0.30566 0.33781 0.34284 0.34313 Eigenvalues --- 0.34729 0.35055 0.35219 0.35605 0.35612 Eigenvalues --- 0.35639 0.35649 0.35689 0.35789 0.35879 Eigenvalues --- 0.35934 0.36993 0.41849 0.42402 0.42583 Eigenvalues --- 0.42663 0.43632 0.44154 0.45757 0.46243 Eigenvalues --- 0.46552 0.46585 0.47288 0.47683 0.47781 Eigenvalues --- 0.49764 0.51131 0.74333 0.92153 0.92991 RFO step: Lambda=-9.79733979D-03 EMin= 7.07109274D-03 Quartic linear search produced a step of -0.12026. Iteration 1 RMS(Cart)= 0.11631053 RMS(Int)= 0.01686426 Iteration 2 RMS(Cart)= 0.02422774 RMS(Int)= 0.00694915 Iteration 3 RMS(Cart)= 0.00144637 RMS(Int)= 0.00681047 Iteration 4 RMS(Cart)= 0.00005399 RMS(Int)= 0.00681038 Iteration 5 RMS(Cart)= 0.00000317 RMS(Int)= 0.00681038 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.00681038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69854 0.00198 -0.00191 0.01578 0.01387 2.71242 R2 2.05340 -0.00018 0.00029 -0.00225 -0.00196 2.05144 R3 2.06548 -0.00037 0.00030 -0.00276 -0.00246 2.06302 R4 2.06587 -0.00040 0.00030 -0.00285 -0.00255 2.06332 R5 2.54635 -0.00511 0.00403 -0.03346 -0.02943 2.51692 R6 2.65137 0.00104 -0.00127 0.01003 0.00875 2.66011 R7 2.64454 0.00128 -0.00095 0.00845 0.00747 2.65201 R8 2.59988 0.00174 0.00165 -0.00703 -0.00537 2.59450 R9 2.04470 -0.00005 0.00022 -0.00148 -0.00126 2.04344 R10 2.64415 -0.00107 0.00079 -0.00712 -0.00630 2.63785 R11 2.04687 -0.00046 -0.00007 -0.00067 -0.00074 2.04613 R12 2.69938 0.00288 -0.00451 0.03348 0.02897 2.72835 R13 2.63590 -0.00320 -0.00011 -0.00553 -0.00561 2.63029 R14 2.44072 0.00461 -0.00506 0.03658 0.03152 2.47224 R15 1.92730 -0.00223 0.01139 -0.07543 -0.06404 1.86325 R16 2.77182 -0.00037 0.00655 -0.04133 -0.03479 2.73703 R17 2.05172 -0.00232 0.00074 -0.01029 -0.00955 2.04217 R18 2.63305 0.01085 0.00177 0.01048 0.01223 2.64528 R19 2.64514 -0.00110 -0.00011 -0.00098 -0.00111 2.64402 R20 2.61611 -0.00012 0.00140 -0.00851 -0.00710 2.60901 R21 2.77837 0.00263 0.00087 0.00106 0.00193 2.78030 R22 2.62675 -0.00107 -0.00111 0.00457 0.00348 2.63023 R23 2.04216 0.00064 -0.00007 0.00194 0.00187 2.04403 R24 2.63426 -0.00187 -0.00037 -0.00192 -0.00227 2.63199 R25 2.04507 0.00002 0.00008 -0.00042 -0.00034 2.04472 R26 2.62260 0.00078 -0.00012 0.00186 0.00173 2.62433 R27 2.04556 -0.00003 0.00017 -0.00109 -0.00093 2.04463 R28 2.04526 -0.00012 -0.00014 0.00055 0.00042 2.04567 R29 2.30275 -0.00815 0.00141 -0.01638 -0.01497 2.28778 R30 2.32713 0.00743 -0.00099 0.01315 0.01216 2.33929 R31 2.61692 0.00157 0.00152 -0.00656 -0.00505 2.61187 R32 2.05040 -0.00033 -0.00040 0.00169 0.00129 2.05169 R33 2.04073 -0.00006 0.00024 -0.00162 -0.00138 2.03936 A1 1.84501 -0.00039 0.00042 -0.00455 -0.00415 1.84087 A2 1.94102 -0.00082 0.00035 -0.00649 -0.00615 1.93488 A3 1.94166 -0.00075 0.00034 -0.00601 -0.00569 1.93598 A4 1.90795 0.00057 0.00002 0.00290 0.00291 1.91086 A5 1.90779 0.00056 -0.00001 0.00304 0.00301 1.91081 A6 1.91868 0.00083 -0.00107 0.01077 0.00968 1.92836 A7 2.08232 0.00076 -0.00205 0.01523 0.01317 2.09550 A8 2.01352 0.00106 0.00117 -0.00398 -0.00279 2.01072 A9 2.17579 0.00033 0.00008 0.00021 0.00032 2.17610 A10 2.09378 -0.00139 -0.00125 0.00382 0.00251 2.09629 A11 2.10234 -0.00008 0.00001 0.00033 0.00030 2.10265 A12 2.07555 -0.00071 -0.00055 -0.00078 -0.00133 2.07422 A13 2.10514 0.00080 0.00056 0.00026 0.00082 2.10597 A14 2.08722 -0.00046 0.00238 -0.01657 -0.01417 2.07306 A15 2.09177 0.00040 -0.00036 0.00406 0.00369 2.09546 A16 2.10390 0.00005 -0.00205 0.01259 0.01053 2.11442 A17 2.10959 -0.00088 0.00427 -0.02864 -0.02448 2.08511 A18 2.09661 0.00201 -0.00372 0.02932 0.02557 2.12219 A19 2.07401 -0.00109 -0.00068 0.00115 0.00038 2.07439 A20 2.25600 -0.00052 -0.01162 0.06921 0.05741 2.31341 A21 2.01233 -0.00014 0.00596 -0.03807 -0.03228 1.98005 A22 2.01409 0.00064 0.00575 -0.03276 -0.02718 1.98691 A23 2.21928 -0.00567 0.00266 -0.03895 -0.03663 2.18265 A24 2.02864 -0.00135 0.00023 -0.01376 -0.01381 2.01483 A25 2.03279 0.00687 -0.00307 0.04974 0.04627 2.07906 A26 2.10718 0.00871 0.00734 -0.01646 -0.00911 2.09807 A27 2.10678 -0.00683 -0.00422 0.00123 -0.00295 2.10383 A28 2.06199 -0.00190 -0.00307 0.01426 0.01110 2.07309 A29 2.13440 -0.00192 0.00042 -0.00747 -0.00718 2.12723 A30 2.05426 0.01251 0.00583 0.00557 0.01130 2.06556 A31 2.09390 -0.01062 -0.00622 0.00099 -0.00530 2.08860 A32 2.07313 0.00134 0.00122 -0.00261 -0.00141 2.07172 A33 2.07799 0.00000 -0.00023 0.00241 0.00215 2.08015 A34 2.13206 -0.00134 -0.00100 0.00015 -0.00088 2.13118 A35 2.09668 0.00052 -0.00115 0.00664 0.00546 2.10214 A36 2.08835 -0.00029 0.00048 -0.00289 -0.00245 2.08590 A37 2.09816 -0.00022 0.00068 -0.00376 -0.00312 2.09504 A38 2.10128 0.00106 -0.00006 0.00223 0.00213 2.10341 A39 2.09794 -0.00087 -0.00024 -0.00120 -0.00143 2.09651 A40 2.08397 -0.00020 0.00030 -0.00102 -0.00070 2.08326 A41 2.09880 0.00090 0.00265 -0.01278 -0.01027 2.08852 A42 2.09100 -0.00057 -0.00255 0.01313 0.01053 2.10153 A43 2.09321 -0.00034 -0.00008 -0.00080 -0.00093 2.09228 A44 2.07110 -0.00228 -0.00164 0.01620 -0.03036 2.04073 A45 2.01480 0.01047 0.00466 0.02081 -0.01974 1.99506 A46 2.19417 -0.00724 -0.00264 0.00554 -0.04818 2.14599 A47 2.10208 -0.00105 0.00165 -0.01474 -0.01309 2.08899 A48 2.09646 0.00067 -0.00274 0.01982 0.01708 2.11355 A49 2.08459 0.00039 0.00110 -0.00510 -0.00401 2.08058 A50 2.08318 0.00100 0.00092 -0.00148 -0.00062 2.08255 A51 2.11981 -0.00094 -0.00078 0.00044 -0.00034 2.11947 A52 2.08013 -0.00006 -0.00015 0.00117 0.00102 2.08116 D1 -3.13678 0.00002 0.00000 0.00045 0.00045 -3.13632 D2 -1.06783 0.00004 0.00047 -0.00223 -0.00175 -1.06959 D3 1.07731 -0.00002 -0.00042 0.00272 0.00230 1.07961 D4 3.11184 0.00009 0.00004 0.00230 0.00232 3.11416 D5 -0.01398 -0.00002 0.00005 -0.00092 -0.00085 -0.01483 D6 3.13753 0.00007 -0.00081 0.00671 0.00598 -3.13968 D7 -0.02250 -0.00006 0.00043 -0.00454 -0.00409 -0.02659 D8 -0.01904 0.00019 -0.00080 0.00973 0.00897 -0.01007 D9 3.10411 0.00005 0.00044 -0.00152 -0.00109 3.10302 D10 3.13153 0.00017 -0.00069 0.00861 0.00798 3.13950 D11 0.00217 -0.00002 0.00047 -0.00341 -0.00289 -0.00072 D12 0.00639 0.00004 -0.00070 0.00532 0.00471 0.01110 D13 -3.12297 -0.00015 0.00046 -0.00670 -0.00616 -3.12913 D14 -0.00495 0.00000 0.00180 -0.01091 -0.00917 -0.01411 D15 3.11078 -0.00012 0.00070 -0.00763 -0.00701 3.10377 D16 -3.12779 0.00015 0.00055 0.00054 0.00111 -3.12668 D17 -0.01206 0.00004 -0.00056 0.00383 0.00326 -0.00880 D18 3.09931 0.00020 -0.00301 0.02386 0.02079 3.12010 D19 0.04149 -0.00029 -0.00134 -0.00195 -0.00337 0.03812 D20 -0.01624 0.00031 -0.00193 0.02068 0.01872 0.00248 D21 -3.07406 -0.00018 -0.00026 -0.00512 -0.00543 -3.07949 D22 0.82035 -0.00159 0.00533 -0.08009 -0.07459 0.74576 D23 -2.27690 -0.00092 -0.00000 -0.03182 -0.03170 -2.30860 D24 -2.40394 -0.00096 0.00351 -0.05325 -0.04986 -2.45381 D25 0.78199 -0.00029 -0.00182 -0.00499 -0.00697 0.77501 D26 -0.05445 0.00054 -0.00019 0.01721 0.01714 -0.03732 D27 3.09904 0.00045 -0.00093 0.01913 0.01838 3.11742 D28 -3.11398 0.00005 0.00116 -0.00661 -0.00567 -3.11965 D29 0.03951 -0.00004 0.00042 -0.00469 -0.00443 0.03509 D30 0.22220 0.00066 -0.00130 0.03281 0.03111 0.25330 D31 -2.99796 -0.00134 -0.00398 -0.01201 -0.01554 -3.01350 D32 -2.96377 -0.00002 0.00404 -0.01560 -0.01201 -2.97578 D33 0.09927 -0.00202 0.00136 -0.06043 -0.05866 0.04061 D34 -2.39109 0.00023 -0.00227 0.05394 0.05133 -2.33976 D35 0.88185 0.00053 -0.00245 0.06170 0.05881 0.94066 D36 0.82922 0.00255 0.00026 0.10135 0.10206 0.93128 D37 -2.18102 0.00286 0.00008 0.10911 0.10954 -2.07148 D38 -3.02603 0.00188 0.00081 0.03699 0.03784 -2.98819 D39 0.15340 0.00270 -0.00023 0.06468 0.06461 0.21801 D40 -0.01249 0.00119 0.00088 0.02854 0.02949 0.01700 D41 -3.11625 0.00201 -0.00016 0.05623 0.05626 -3.05999 D42 3.01844 -0.00047 0.00177 -0.04118 -0.03938 2.97906 D43 -0.10298 0.00003 0.00046 -0.01581 -0.01531 -0.11829 D44 0.00487 -0.00097 0.00082 -0.03138 -0.03053 -0.02567 D45 -3.11655 -0.00047 -0.00049 -0.00601 -0.00646 -3.12301 D46 0.00788 -0.00056 -0.00160 -0.00717 -0.00871 -0.00083 D47 -3.12950 -0.00010 -0.00107 0.00579 0.00474 -3.12476 D48 3.11081 -0.00090 -0.00035 -0.03538 -0.03548 3.07533 D49 -0.02657 -0.00044 0.00018 -0.02242 -0.02203 -0.04860 D50 -2.89979 -0.00543 0.00175 -0.27942 -0.26690 3.11650 D51 0.16189 0.00642 0.01244 0.26500 0.26654 0.42844 D52 0.27872 -0.00482 0.00064 -0.25221 -0.24068 0.03804 D53 -2.94279 0.00703 0.01132 0.29221 0.29276 -2.65003 D54 0.00443 -0.00029 0.00064 -0.01180 -0.01108 -0.00665 D55 -3.13645 0.00017 0.00051 0.00301 0.00353 -3.13292 D56 -3.14151 -0.00076 0.00009 -0.02517 -0.02493 3.11674 D57 0.00079 -0.00030 -0.00004 -0.01036 -0.01032 -0.00953 D58 -0.01182 0.00045 0.00101 0.00850 0.00949 -0.00233 D59 3.13162 0.00028 0.00023 0.00601 0.00618 3.13781 D60 3.12906 -0.00001 0.00114 -0.00640 -0.00520 3.12386 D61 -0.01068 -0.00018 0.00036 -0.00889 -0.00850 -0.01918 D62 0.00704 0.00018 -0.00177 0.01355 0.01169 0.01872 D63 3.12843 -0.00033 -0.00047 -0.01169 -0.01213 3.11630 D64 -3.13639 0.00035 -0.00099 0.01602 0.01496 -3.12143 D65 -0.01500 -0.00016 0.00031 -0.00922 -0.00885 -0.02385 D66 0.03017 -0.00043 0.00130 -0.01941 -0.01805 0.01212 D67 -3.12338 -0.00025 0.00015 -0.00767 -0.00743 -3.13081 D68 -3.12324 -0.00034 0.00202 -0.02114 -0.01913 3.14082 D69 0.00640 -0.00016 0.00087 -0.00941 -0.00851 -0.00211 Item Value Threshold Converged? Maximum Force 0.012513 0.000450 NO RMS Force 0.002800 0.000300 NO Maximum Displacement 0.801310 0.001800 NO RMS Displacement 0.130949 0.001200 NO Predicted change in Energy=-6.532409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033512 0.270767 -0.050324 2 8 0 0.012170 0.138160 1.378155 3 6 0 1.185520 0.072991 2.005011 4 6 0 1.111469 -0.021401 3.407561 5 6 0 2.256338 -0.092475 4.162030 6 6 0 3.491320 -0.086572 3.511423 7 7 0 4.705297 -0.133745 4.291514 8 6 0 5.056345 -0.832597 5.340273 9 6 0 4.358110 -2.002266 5.832345 10 6 0 4.084077 -2.136131 7.198542 11 6 0 3.583725 -3.307790 7.730517 12 6 0 3.346799 -4.381638 6.877295 13 6 0 3.603432 -4.268975 5.512998 14 6 0 4.096540 -3.083512 4.983743 15 1 0 4.314522 -3.014837 3.925620 16 1 0 3.420658 -5.108202 4.855003 17 1 0 2.947174 -5.303463 7.278924 18 1 0 3.372930 -3.358113 8.790240 19 7 0 4.263550 -0.961035 8.065474 20 8 0 3.993661 -1.098204 9.237648 21 8 0 4.176374 0.124506 7.476921 22 1 0 6.002797 -0.559410 5.784618 23 1 0 5.374390 0.536414 4.016957 24 6 0 3.586131 0.034337 2.128041 25 6 0 2.434878 0.107377 1.366725 26 1 0 2.516731 0.190904 0.293900 27 1 0 4.551690 0.060370 1.632284 28 1 0 2.192584 -0.129535 5.242279 29 1 0 0.139133 -0.009944 3.880568 30 1 0 -1.088360 0.306214 -0.304326 31 1 0 0.449415 1.196018 -0.370492 32 1 0 0.429453 -0.590122 -0.536845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435349 0.000000 3 C 2.397823 1.331896 0.000000 4 C 3.654219 2.313527 1.407672 0.000000 5 C 4.808252 3.583217 2.413868 1.372953 0.000000 6 C 5.023761 4.087276 2.758886 2.383008 1.395888 7 N 6.439837 5.530555 4.202341 3.702647 2.452727 8 C 7.495505 6.487253 5.189157 4.467153 3.126671 9 C 7.684974 6.580914 5.387068 4.510441 3.294647 10 C 8.677197 7.458534 6.344652 5.261180 4.091157 11 C 9.296879 8.061208 7.068415 5.966603 4.983403 12 C 9.003515 7.860589 6.946510 6.003950 5.192176 13 C 8.049048 7.029718 6.083169 5.355803 4.591615 14 C 7.324640 6.329417 5.225935 4.557579 3.606641 15 H 6.746015 5.911108 4.797298 4.414588 3.582207 16 H 8.057719 7.157554 6.321634 5.770874 5.195514 17 H 9.678554 8.546613 7.734587 6.801283 6.111193 18 H 10.145354 8.857632 7.911800 6.724663 5.773344 19 N 9.265433 8.000168 6.875514 5.702164 4.474391 20 O 10.215607 8.896768 7.846552 6.592150 5.458175 21 O 8.625773 7.384831 6.236158 5.096531 3.836942 22 H 8.436396 7.469347 6.155609 5.464883 4.109352 23 H 6.771909 5.989598 4.670045 4.342236 3.184147 24 C 4.231192 3.653260 2.404072 2.786437 2.433422 25 C 2.850907 2.422931 1.403383 2.435776 2.808121 26 H 2.574608 2.729692 2.171158 3.422677 3.887227 27 H 4.888713 4.547293 3.386766 3.872133 3.419300 28 H 5.755641 4.444921 3.396337 2.132298 1.082764 29 H 3.944682 2.510005 2.149307 1.081344 2.137427 30 H 1.085577 2.017461 3.249302 4.327203 5.594130 31 H 1.091703 2.089980 2.728746 4.024191 5.046676 32 H 1.091864 2.090872 2.733566 4.043133 5.066022 6 7 8 9 10 6 C 0.000000 7 N 1.443782 0.000000 8 C 2.520029 1.308252 0.000000 9 C 3.131754 2.446645 1.448376 0.000000 10 C 4.259917 3.584170 2.469346 1.399824 0.000000 11 C 5.309005 4.812404 3.742787 2.430457 1.380628 12 C 5.458715 5.155228 4.228555 2.788562 2.385179 13 C 4.638034 4.450422 3.734900 2.410288 2.760634 14 C 3.393474 3.090453 2.472845 1.399156 2.408946 15 H 3.069846 2.930406 2.704389 2.159352 3.396652 16 H 5.198747 5.168467 4.603451 3.388341 3.842591 17 H 6.458027 6.224275 5.309954 3.870560 3.366156 18 H 6.211514 5.693004 4.595040 3.399713 2.128961 19 N 4.701106 3.888743 2.841080 2.465759 1.471269 20 O 5.836556 5.089287 4.048379 3.542067 2.289852 21 O 4.029767 3.239332 2.501131 2.694591 2.279582 22 H 3.420308 2.023378 1.080669 2.188403 2.857747 23 H 2.046858 0.985991 1.930417 3.282279 4.350849 24 C 1.391889 2.441598 3.637518 4.297159 5.537947 25 C 2.398628 3.710436 4.852291 5.300111 6.462451 26 H 3.373318 4.569041 5.741348 6.234986 7.452901 27 H 2.162670 2.670727 3.847239 4.683210 6.002208 28 H 2.164353 2.686578 2.950427 2.923149 3.380996 29 H 3.373322 4.586291 5.194851 5.057525 5.576038 30 H 5.973918 7.408224 8.421151 8.523605 9.434626 31 H 5.095831 6.450977 7.612616 7.998882 9.033507 32 H 5.100693 6.465615 7.483812 7.615450 8.693827 11 12 13 14 15 11 C 0.000000 12 C 1.391858 0.000000 13 C 2.416951 1.392789 0.000000 14 C 2.803221 2.415115 1.388736 0.000000 15 H 3.885502 3.393673 2.144360 1.082523 0.000000 16 H 3.396565 2.150120 1.081974 2.138401 2.458643 17 H 2.142859 1.082020 2.149264 3.393682 4.283935 18 H 1.081657 2.169711 3.409269 3.884384 4.966786 19 N 2.466094 3.735335 4.230054 3.745647 4.621590 20 O 2.705876 4.095196 4.907044 4.695502 5.656331 21 O 3.492306 4.620939 4.846435 4.063705 4.741972 22 H 4.146326 4.780972 4.426239 3.262868 3.512160 23 H 5.636924 6.039859 5.335372 3.958718 3.707162 24 C 6.523615 6.489494 5.475100 4.258701 3.613766 25 C 7.313075 7.165838 6.140811 5.101540 4.453002 26 H 8.287497 8.058427 6.950570 5.933989 5.167032 27 H 7.033484 6.978061 5.890871 4.617731 3.843506 28 H 4.269415 4.699560 4.381637 3.523900 3.815911 29 H 6.128875 6.195257 5.727613 5.130779 5.144442 30 H 9.972367 9.655168 8.762792 8.144759 7.623185 31 H 9.784403 9.593514 8.627249 7.764260 7.150310 32 H 9.256588 8.823603 7.759427 7.081060 6.394262 16 17 18 19 20 16 H 0.000000 17 H 2.477439 0.000000 18 H 4.307108 2.499947 0.000000 19 N 5.311929 4.605236 2.657908 0.000000 20 O 5.967914 4.755622 2.385932 1.210639 0.000000 21 O 5.901424 5.568931 3.807751 1.237898 2.151409 22 H 5.312545 5.837450 4.876751 2.896305 4.031171 23 H 6.031674 7.115896 6.477454 4.457219 5.642162 24 C 5.823179 7.445265 7.479243 6.058281 7.210772 25 C 6.351544 8.030799 8.246098 7.025580 8.113855 26 H 7.049913 8.897410 9.247508 8.048335 9.156077 27 H 6.195102 7.951712 8.019466 6.520140 7.713316 28 H 5.142496 5.611315 4.940137 3.598711 4.488336 29 H 6.140861 6.888779 6.765543 5.952212 6.688797 30 H 8.733030 10.259615 10.772258 10.015109 10.901770 31 H 8.710756 10.343869 10.639834 9.506105 10.494831 32 H 7.644107 9.467880 10.164662 9.425378 10.416450 21 22 23 24 25 21 O 0.000000 22 H 2.582141 0.000000 23 H 3.684598 2.172637 0.000000 24 C 5.382103 4.423050 2.649142 0.000000 25 C 6.353550 5.717730 3.981022 1.382144 0.000000 26 H 7.372558 6.547031 4.706033 2.128897 1.079181 27 H 5.857027 4.442040 2.567123 1.085705 2.133922 28 H 2.998931 3.872550 3.474016 3.415744 3.890341 29 H 5.408434 6.189498 5.265456 3.867184 3.406408 30 H 9.396715 9.386642 7.777764 5.276476 3.904504 31 H 8.753300 8.473899 6.628738 4.175064 2.853967 32 H 8.875278 8.427574 6.816054 4.178059 2.851633 26 27 28 29 30 26 H 0.000000 27 H 2.439133 0.000000 28 H 4.969327 4.316655 0.000000 29 H 4.307842 4.952816 2.466825 0.000000 30 H 3.656207 5.968338 6.459048 4.372646 0.000000 31 H 2.392795 4.704197 6.024860 4.429687 1.777887 32 H 2.378417 4.703307 6.059624 4.464798 1.777987 31 32 31 H 0.000000 32 H 1.793981 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.777566 0.679695 -0.621970 2 8 0 -4.496074 0.519566 -1.248357 3 6 0 -3.461132 0.065222 -0.543790 4 6 0 -2.262950 -0.084761 -1.267259 5 6 0 -1.128724 -0.547863 -0.647527 6 6 0 -1.182664 -0.849890 0.714227 7 7 0 -0.006086 -1.363221 1.375031 8 6 0 1.258416 -1.033603 1.312496 9 6 0 1.771528 0.189516 0.730699 10 6 0 2.869847 0.150442 -0.136294 11 6 0 3.498383 1.300936 -0.569240 12 6 0 3.019685 2.530893 -0.127286 13 6 0 1.922737 2.595055 0.728546 14 6 0 1.289114 1.433777 1.151089 15 1 0 0.452105 1.494375 1.834901 16 1 0 1.557125 3.553830 1.071686 17 1 0 3.497321 3.441246 -0.464761 18 1 0 4.333766 1.220681 -1.251644 19 7 0 3.304140 -1.155994 -0.655184 20 8 0 4.239502 -1.157165 -1.423784 21 8 0 2.415480 -2.017560 -0.674635 22 1 0 1.935717 -1.689039 1.841186 23 1 0 -0.184055 -2.156480 1.932927 24 6 0 -2.364568 -0.734972 1.440347 25 6 0 -3.507881 -0.270241 0.818107 26 1 0 -4.417757 -0.174499 1.390461 27 1 0 -2.402625 -0.993273 2.494192 28 1 0 -0.220126 -0.693972 -1.218035 29 1 0 -2.259191 0.145514 -2.323793 30 1 0 -6.436134 1.051645 -1.400700 31 1 0 -6.152761 -0.277247 -0.254127 32 1 0 -5.726387 1.407753 0.190114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7536450 0.1929788 0.1815317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1354.8052880231 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.10D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.65D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998797 0.047525 -0.003296 0.011645 Ang= 5.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.383670720 A.U. after 16 cycles NFock= 16 Conv=0.75D-08 -V/T= 2.0038 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 0.000038682 -0.000083499 0.000386082 2 8 -0.005319376 0.000431304 -0.004222953 3 6 0.001647227 -0.000167913 0.001308867 4 6 -0.001152004 0.001009566 -0.001573514 5 6 -0.000118047 -0.002868197 -0.000800780 6 6 0.007426120 -0.003971287 0.010534343 7 7 -0.009627034 -0.018295485 0.009059656 8 6 -0.011294137 0.010830331 -0.016296646 9 6 -0.001583638 -0.005877076 0.002816800 10 6 0.017303799 -0.010323860 -0.005918242 11 6 0.001012214 -0.000510356 0.002136570 12 6 -0.000878527 0.000185007 -0.001641218 13 6 -0.001258769 -0.000796572 0.002090239 14 6 0.000397483 0.001422211 0.002053025 15 1 0.000088341 0.001059703 0.000394143 16 1 -0.000272463 -0.000440199 0.000061658 17 1 0.000153419 -0.000186860 0.000258558 18 1 -0.000082609 -0.000915260 -0.000488505 19 7 -0.068230710 0.001066621 -0.004592804 20 8 0.023210107 -0.002694797 0.014506094 21 8 0.027520579 0.008652536 -0.006116467 22 1 0.001452856 0.002685063 0.001049728 23 1 0.019390462 0.019441241 -0.009008421 24 6 0.003427387 0.000407549 0.002209868 25 6 -0.002824703 -0.000054021 0.001168818 26 1 -0.000639383 0.000143573 -0.000528638 27 1 -0.000381455 -0.000308033 0.001624634 28 1 0.001042394 0.000104924 -0.000579190 29 1 -0.000849710 0.000131674 -0.000793951 30 1 -0.000388056 -0.000023597 0.000289738 31 1 0.000411474 0.000004405 0.000305003 32 1 0.000378079 -0.000058696 0.000307505 ------------------------------------------------------------------- Cartesian Forces: Max 0.068230710 RMS 0.009660955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029721995 RMS 0.005806490 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.31D-02 DEPred=-6.53D-03 R=-2.01D+00 Trust test=-2.01D+00 RLast= 6.10D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.00830 0.01432 0.01526 0.01717 Eigenvalues --- 0.01756 0.01938 0.02027 0.02107 0.02112 Eigenvalues --- 0.02140 0.02152 0.02163 0.02170 0.02173 Eigenvalues --- 0.02181 0.02186 0.02202 0.02211 0.02220 Eigenvalues --- 0.02237 0.02239 0.02242 0.02257 0.02513 Eigenvalues --- 0.03400 0.10123 0.10751 0.10778 0.14702 Eigenvalues --- 0.15981 0.15987 0.15990 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.19966 0.21998 0.22001 Eigenvalues --- 0.22284 0.22504 0.22884 0.23824 0.24359 Eigenvalues --- 0.24734 0.24873 0.24986 0.24989 0.24998 Eigenvalues --- 0.25375 0.29010 0.33062 0.34285 0.34313 Eigenvalues --- 0.34810 0.35055 0.35186 0.35605 0.35612 Eigenvalues --- 0.35638 0.35650 0.35689 0.35789 0.35878 Eigenvalues --- 0.35947 0.37761 0.41516 0.42268 0.42615 Eigenvalues --- 0.42647 0.42859 0.43929 0.45756 0.45991 Eigenvalues --- 0.46304 0.46608 0.46786 0.47531 0.47787 Eigenvalues --- 0.48251 0.51098 0.74559 0.90873 0.93311 RFO step: Lambda=-3.99174166D-03 EMin= 7.35475260D-03 Quartic linear search produced a step of -0.78848. Iteration 1 RMS(Cart)= 0.07206842 RMS(Int)= 0.01084429 Iteration 2 RMS(Cart)= 0.01267262 RMS(Int)= 0.00089039 Iteration 3 RMS(Cart)= 0.00046978 RMS(Int)= 0.00077675 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00077674 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71242 -0.00131 -0.01094 0.00762 -0.00332 2.70910 R2 2.05144 0.00031 0.00154 -0.00086 0.00068 2.05213 R3 2.06302 0.00010 0.00194 -0.00161 0.00034 2.06336 R4 2.06332 0.00007 0.00201 -0.00173 0.00028 2.06360 R5 2.51692 0.00569 0.02320 -0.01517 0.00803 2.52495 R6 2.66011 -0.00076 -0.00690 0.00459 -0.00229 2.65783 R7 2.65201 -0.00027 -0.00589 0.00470 -0.00116 2.65085 R8 2.59450 0.00466 0.00424 0.00337 0.00760 2.60210 R9 2.04344 0.00042 0.00099 -0.00028 0.00072 2.04416 R10 2.63785 0.00161 0.00497 -0.00333 0.00161 2.63946 R11 2.04613 -0.00064 0.00059 -0.00168 -0.00110 2.04503 R12 2.72835 -0.00765 -0.02284 0.01091 -0.01193 2.71642 R13 2.63029 -0.00226 0.00443 -0.00871 -0.00431 2.62598 R14 2.47224 -0.01333 -0.02485 0.01134 -0.01352 2.45872 R15 1.86325 0.02888 0.05050 -0.00862 0.04188 1.90513 R16 2.73703 0.01071 0.02743 -0.00515 0.02228 2.75931 R17 2.04217 0.00238 0.00753 -0.00693 0.00060 2.04277 R18 2.64528 0.00024 -0.00964 0.02393 0.01430 2.65958 R19 2.64402 -0.00208 0.00088 -0.00306 -0.00216 2.64187 R20 2.60901 0.00141 0.00560 -0.00152 0.00406 2.61307 R21 2.78030 0.00571 -0.00152 0.01022 0.00870 2.78900 R22 2.63023 -0.00050 -0.00274 -0.00112 -0.00389 2.62634 R23 2.04403 -0.00042 -0.00147 0.00177 0.00030 2.04433 R24 2.63199 -0.00162 0.00179 -0.00534 -0.00355 2.62844 R25 2.04472 0.00020 0.00027 0.00006 0.00033 2.04506 R26 2.62433 0.00225 -0.00136 0.00261 0.00126 2.62559 R27 2.04463 0.00035 0.00073 -0.00016 0.00057 2.04521 R28 2.04567 -0.00030 -0.00033 -0.00032 -0.00064 2.04503 R29 2.28778 0.00918 0.01180 -0.00979 0.00201 2.28979 R30 2.33929 0.00856 -0.00959 0.01262 0.00303 2.34232 R31 2.61187 0.00450 0.00398 0.00305 0.00703 2.61891 R32 2.05169 -0.00109 -0.00102 -0.00099 -0.00201 2.04968 R33 2.03936 0.00049 0.00109 -0.00028 0.00081 2.04016 A1 1.84087 -0.00024 0.00327 -0.00345 -0.00017 1.84070 A2 1.93488 -0.00047 0.00485 -0.00679 -0.00194 1.93294 A3 1.93598 -0.00047 0.00448 -0.00630 -0.00181 1.93416 A4 1.91086 0.00055 -0.00229 0.00464 0.00237 1.91322 A5 1.91081 0.00053 -0.00238 0.00461 0.00225 1.91306 A6 1.92836 0.00011 -0.00764 0.00707 -0.00056 1.92781 A7 2.09550 -0.00147 -0.01039 0.00548 -0.00490 2.09059 A8 2.01072 0.00229 0.00220 0.00411 0.00629 2.01702 A9 2.17610 0.00009 -0.00025 0.00091 0.00063 2.17674 A10 2.09629 -0.00238 -0.00198 -0.00498 -0.00691 2.08938 A11 2.10265 0.00029 -0.00024 0.00077 0.00056 2.10320 A12 2.07422 -0.00126 0.00105 -0.00601 -0.00495 2.06926 A13 2.10597 0.00097 -0.00065 0.00508 0.00443 2.11040 A14 2.07306 0.00183 0.01117 -0.00463 0.00649 2.07955 A15 2.09546 0.00011 -0.00291 0.00336 0.00046 2.09592 A16 2.11442 -0.00194 -0.00830 0.00114 -0.00715 2.10727 A17 2.08511 0.00485 0.01930 -0.00602 0.01337 2.09848 A18 2.12219 -0.00262 -0.02016 0.01204 -0.00812 2.11407 A19 2.07439 -0.00223 -0.00030 -0.00471 -0.00493 2.06946 A20 2.31341 -0.01184 -0.04527 0.00503 -0.04009 2.27332 A21 1.98005 0.00526 0.02545 -0.00713 0.01848 1.99853 A22 1.98691 0.00655 0.02143 0.00003 0.02161 2.00853 A23 2.18265 0.00154 0.02888 -0.03223 -0.00322 2.17944 A24 2.01483 -0.00240 0.01089 -0.02015 -0.00917 2.00566 A25 2.07906 0.00092 -0.03648 0.04483 0.00853 2.08759 A26 2.09807 0.00195 0.00718 0.02596 0.03313 2.13120 A27 2.10383 0.00093 0.00232 -0.02241 -0.02014 2.08369 A28 2.07309 -0.00274 -0.00875 -0.00310 -0.01182 2.06128 A29 2.12723 0.00231 0.00566 -0.00519 0.00055 2.12778 A30 2.06556 -0.00344 -0.00891 0.03912 0.03030 2.09586 A31 2.08860 0.00115 0.00418 -0.03536 -0.03112 2.05748 A32 2.07172 -0.00082 0.00111 0.00333 0.00442 2.07614 A33 2.08015 0.00137 -0.00170 0.00326 0.00159 2.08174 A34 2.13118 -0.00055 0.00069 -0.00691 -0.00620 2.12498 A35 2.10214 -0.00058 -0.00431 0.00095 -0.00336 2.09879 A36 2.08590 0.00013 0.00193 -0.00086 0.00110 2.08700 A37 2.09504 0.00046 0.00246 -0.00029 0.00220 2.09724 A38 2.10341 0.00038 -0.00168 0.00266 0.00100 2.10441 A39 2.09651 -0.00057 0.00113 -0.00361 -0.00249 2.09402 A40 2.08326 0.00019 0.00056 0.00094 0.00148 2.08475 A41 2.08852 0.00147 0.00810 0.00075 0.00896 2.09749 A42 2.10153 -0.00184 -0.00830 -0.00088 -0.00914 2.09239 A43 2.09228 0.00040 0.00073 -0.00054 0.00022 2.09251 A44 2.04073 0.01463 0.02394 0.01051 0.02892 2.06965 A45 1.99506 0.00969 0.01556 0.04992 0.05996 2.05502 A46 2.14599 0.00184 0.03799 -0.02083 0.01163 2.15762 A47 2.08899 0.00076 0.01032 -0.00809 0.00221 2.09120 A48 2.11355 -0.00171 -0.01347 0.00644 -0.00702 2.10653 A49 2.08058 0.00094 0.00316 0.00168 0.00484 2.08542 A50 2.08255 0.00214 0.00049 0.00556 0.00610 2.08865 A51 2.11947 -0.00176 0.00027 -0.00609 -0.00582 2.11365 A52 2.08116 -0.00037 -0.00081 0.00054 -0.00028 2.08088 D1 -3.13632 0.00001 -0.00036 0.00078 0.00042 -3.13590 D2 -1.06959 0.00028 0.00138 0.00075 0.00213 -1.06746 D3 1.07961 -0.00024 -0.00181 0.00059 -0.00122 1.07839 D4 3.11416 0.00006 -0.00183 0.00386 0.00205 3.11621 D5 -0.01483 0.00006 0.00067 -0.00044 0.00020 -0.01463 D6 -3.13968 -0.00011 -0.00471 0.00320 -0.00158 -3.14126 D7 -0.02659 0.00001 0.00322 -0.00336 -0.00015 -0.02674 D8 -0.01007 -0.00009 -0.00707 0.00733 0.00022 -0.00985 D9 3.10302 0.00003 0.00086 0.00077 0.00165 3.10467 D10 3.13950 -0.00007 -0.00629 0.00649 0.00014 3.13965 D11 -0.00072 0.00003 0.00228 -0.00149 0.00075 0.00003 D12 0.01110 -0.00011 -0.00371 0.00193 -0.00187 0.00923 D13 -3.12913 -0.00000 0.00486 -0.00605 -0.00127 -3.13039 D14 -0.01411 0.00041 0.00723 -0.00039 0.00690 -0.00721 D15 3.10377 -0.00010 0.00553 -0.00661 -0.00101 3.10276 D16 -3.12668 0.00032 -0.00087 0.00647 0.00559 -3.12109 D17 -0.00880 -0.00019 -0.00257 0.00025 -0.00232 -0.01112 D18 3.12010 -0.00050 -0.01639 0.01029 -0.00603 3.11407 D19 0.03812 -0.00058 0.00265 -0.01551 -0.01278 0.02534 D20 0.00248 -0.00002 -0.01476 0.01655 0.00183 0.00431 D21 -3.07949 -0.00009 0.00429 -0.00925 -0.00492 -3.08442 D22 0.74576 -0.00124 0.05881 -0.08932 -0.03066 0.71510 D23 -2.30860 -0.00125 0.02500 -0.05718 -0.03231 -2.34091 D24 -2.45381 -0.00119 0.03932 -0.06365 -0.02421 -2.47802 D25 0.77501 -0.00120 0.00550 -0.03152 -0.02586 0.74915 D26 -0.03732 0.00040 -0.01351 0.02491 0.01126 -0.02605 D27 3.11742 0.00032 -0.01449 0.02243 0.00775 3.12516 D28 -3.11965 0.00009 0.00447 -0.00069 0.00401 -3.11564 D29 0.03509 0.00001 0.00349 -0.00317 0.00049 0.03558 D30 0.25330 -0.00112 -0.02453 0.02745 0.00318 0.25648 D31 -3.01350 -0.00051 0.01226 -0.04013 -0.02816 -3.04165 D32 -2.97578 -0.00116 0.00947 -0.00506 0.00469 -2.97109 D33 0.04061 -0.00056 0.04625 -0.07264 -0.02664 0.01396 D34 -2.33976 -0.00111 -0.04047 0.03651 -0.00373 -2.34350 D35 0.94066 -0.00209 -0.04637 0.03302 -0.01309 0.92757 D36 0.93128 -0.00152 -0.08047 0.11091 0.03017 0.96145 D37 -2.07148 -0.00249 -0.08637 0.10741 0.02082 -2.05067 D38 -2.98819 -0.00166 -0.02983 0.03746 0.00745 -2.98074 D39 0.21801 -0.00213 -0.05094 0.06441 0.01332 0.23132 D40 0.01700 -0.00041 -0.02325 0.03931 0.01597 0.03297 D41 -3.05999 -0.00089 -0.04436 0.06626 0.02184 -3.03816 D42 2.97906 0.00192 0.03105 -0.02571 0.00519 2.98425 D43 -0.11829 0.00100 0.01207 -0.00802 0.00390 -0.11439 D44 -0.02567 0.00059 0.02408 -0.03147 -0.00738 -0.03304 D45 -3.12301 -0.00033 0.00509 -0.01379 -0.00867 -3.13168 D46 -0.00083 -0.00008 0.00687 -0.01948 -0.01273 -0.01356 D47 -3.12476 -0.00007 -0.00374 0.00028 -0.00349 -3.12826 D48 3.07533 0.00024 0.02797 -0.04407 -0.01628 3.05905 D49 -0.04860 0.00025 0.01737 -0.02431 -0.00704 -0.05565 D50 3.11650 0.02566 0.21044 0.02681 0.23716 -2.92952 D51 0.42844 -0.02921 -0.21016 -0.05001 -0.26004 0.16840 D52 0.03804 0.02515 0.18977 0.05207 0.24170 0.27974 D53 -2.65003 -0.02972 -0.23083 -0.02475 -0.25550 -2.90552 D54 -0.00665 0.00037 0.00873 -0.00808 0.00061 -0.00604 D55 -3.13292 0.00002 -0.00278 0.00715 0.00438 -3.12855 D56 3.11674 0.00038 0.01965 -0.02834 -0.00878 3.10797 D57 -0.00953 0.00003 0.00814 -0.01311 -0.00501 -0.01454 D58 -0.00233 -0.00019 -0.00748 0.01523 0.00780 0.00547 D59 3.13781 -0.00005 -0.00488 0.00860 0.00376 3.14157 D60 3.12386 0.00017 0.00410 -0.00009 0.00400 3.12786 D61 -0.01918 0.00031 0.00670 -0.00672 -0.00003 -0.01921 D62 0.01872 -0.00026 -0.00921 0.00509 -0.00406 0.01466 D63 3.11630 0.00060 0.00956 -0.01251 -0.00301 3.11329 D64 -3.12143 -0.00039 -0.01180 0.01167 -0.00005 -3.12148 D65 -0.02385 0.00046 0.00698 -0.00593 0.00100 -0.02285 D66 0.01212 0.00000 0.01423 -0.01783 -0.00366 0.00846 D67 -3.13081 -0.00010 0.00586 -0.01003 -0.00426 -3.13506 D68 3.14082 0.00006 0.01508 -0.01536 -0.00027 3.14055 D69 -0.00211 -0.00004 0.00671 -0.00756 -0.00087 -0.00298 Item Value Threshold Converged? Maximum Force 0.029722 0.000450 NO RMS Force 0.005806 0.000300 NO Maximum Displacement 0.396454 0.001800 NO RMS Displacement 0.079270 0.001200 NO Predicted change in Energy=-3.080361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035613 0.202570 -0.024622 2 8 0 0.011382 0.074585 1.402472 3 6 0 1.192114 0.031178 2.026389 4 6 0 1.134609 -0.063350 3.428492 5 6 0 2.291425 -0.114517 4.173621 6 6 0 3.524618 -0.080129 3.518688 7 7 0 4.746740 -0.098064 4.275267 8 6 0 5.072175 -0.786019 5.330574 9 6 0 4.342323 -1.949377 5.826550 10 6 0 4.026511 -2.109458 7.188674 11 6 0 3.504489 -3.290166 7.684146 12 6 0 3.270797 -4.342783 6.807258 13 6 0 3.552852 -4.202050 5.452537 14 6 0 4.076556 -3.013328 4.959472 15 1 0 4.316481 -2.924821 3.907939 16 1 0 3.369172 -5.024632 4.773607 17 1 0 2.851129 -5.267172 7.182138 18 1 0 3.265535 -3.362337 8.736770 19 7 0 4.165812 -0.972238 8.119012 20 8 0 4.105481 -1.186860 9.310030 21 8 0 4.386169 0.146755 7.633558 22 1 0 6.031800 -0.534585 5.760034 23 1 0 5.433060 0.577573 3.977194 24 6 0 3.600651 0.034569 2.135909 25 6 0 2.437806 0.085579 1.383702 26 1 0 2.508044 0.168609 0.309587 27 1 0 4.562230 0.075875 1.635798 28 1 0 2.239721 -0.150910 5.253954 29 1 0 0.164533 -0.069096 3.907077 30 1 0 -1.091151 0.220051 -0.279169 31 1 0 0.434293 1.134602 -0.345104 32 1 0 0.443599 -0.651960 -0.506931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433592 0.000000 3 C 2.396526 1.336145 0.000000 4 C 3.655698 2.320651 1.406461 0.000000 5 C 4.810498 3.593553 2.416674 1.376974 0.000000 6 C 5.030925 4.104282 2.771266 2.391768 1.396740 7 N 6.438193 5.541333 4.208268 3.710218 2.457473 8 C 7.466253 6.463919 5.161426 4.432222 3.085778 9 C 7.617966 6.513520 5.318612 4.426873 3.210151 10 C 8.595229 7.373699 6.266204 5.166103 4.010095 11 C 9.173692 7.936169 6.956192 5.842881 4.886722 12 C 8.846874 7.703808 6.805084 5.856015 5.076756 13 C 7.891580 6.872747 5.935637 5.203219 4.464835 14 C 7.217557 6.221985 5.117812 4.438617 3.493903 15 H 6.647280 5.814437 4.694659 4.306064 3.474082 16 H 7.870146 6.974333 6.152072 5.605080 5.062682 17 H 9.496775 8.366784 7.576713 6.641992 5.992853 18 H 10.018389 8.728910 7.800271 6.603179 5.685029 19 N 9.238556 7.966620 6.853450 5.658202 4.451418 20 O 10.306062 8.993463 7.938687 6.684373 5.551884 21 O 8.843245 7.613830 6.454122 5.319715 4.053071 22 H 8.415411 7.456867 6.138628 5.444320 4.084552 23 H 6.786865 6.023021 4.699980 4.380472 3.222956 24 C 4.233029 3.663657 2.411028 2.785986 2.426637 25 C 2.848661 2.426522 1.402767 2.429334 2.800912 26 H 2.565743 2.727005 2.167480 3.415800 3.880443 27 H 4.890113 4.556825 3.392969 3.870622 3.410769 28 H 5.758946 4.455363 3.398207 2.135709 1.082182 29 H 3.946152 2.513393 2.145452 1.081723 2.144010 30 H 1.085938 2.016099 3.250318 4.333713 5.601883 31 H 1.091881 2.087225 2.723199 4.020641 5.042629 32 H 1.092011 2.088181 2.728491 4.038751 5.060718 6 7 8 9 10 6 C 0.000000 7 N 1.437469 0.000000 8 C 2.485185 1.301100 0.000000 9 C 3.080415 2.448957 1.460164 0.000000 10 C 4.223609 3.612807 2.509470 1.407390 0.000000 11 C 5.258877 4.832510 3.777260 2.439332 1.382776 12 C 5.389744 5.158200 4.251604 2.799705 2.388373 13 C 4.553109 4.433287 3.740653 2.416130 2.759976 14 C 3.314235 3.068558 2.467769 1.398015 2.405998 15 H 2.978395 2.882812 2.677581 2.152493 3.392952 16 H 5.103635 5.139757 4.601768 3.393066 3.842250 17 H 6.385911 6.225986 5.333110 3.881885 3.369380 18 H 6.169959 5.723150 4.637190 3.409590 2.131992 19 N 4.729690 3.984474 2.937951 2.498267 1.475873 20 O 5.924686 5.190908 4.114759 3.573816 2.314643 21 O 4.210214 3.386453 2.577675 2.767846 2.327611 22 H 3.393542 2.011582 1.080988 2.204631 2.922742 23 H 2.070013 1.008151 1.954804 3.315917 4.417253 24 C 1.389609 2.430630 3.611735 4.255226 5.505329 25 C 2.401412 3.704868 4.824663 5.244724 6.406237 26 H 3.375444 4.561742 5.718076 6.187675 7.403862 27 H 2.155516 2.651621 3.828090 4.659658 5.991420 28 H 2.160351 2.691795 2.903796 2.825471 3.282022 29 H 3.382475 4.597066 5.159968 4.967269 5.463225 30 H 5.984910 7.411144 8.394521 8.456291 9.348035 31 H 5.094562 6.439292 7.577074 7.929245 8.954650 32 H 5.101497 6.457030 7.451050 7.549591 8.613008 11 12 13 14 15 11 C 0.000000 12 C 1.389802 0.000000 13 C 2.411213 1.390909 0.000000 14 C 2.797811 2.414748 1.389402 0.000000 15 H 3.879761 3.392657 2.144814 1.082183 0.000000 16 H 3.390858 2.147168 1.082278 2.140159 2.460890 17 H 2.141832 1.082197 2.149050 3.394366 4.284185 18 H 1.081815 2.164329 3.402036 3.879115 4.961200 19 N 2.449335 3.725899 4.232906 3.762540 4.644181 20 O 2.725543 4.113443 4.927171 4.718493 5.678698 21 O 3.548569 4.699232 4.935927 4.151231 4.829044 22 H 4.205084 4.818941 4.437346 3.257000 3.476464 23 H 5.693881 6.074089 5.343839 3.962266 3.676725 24 C 6.468852 6.410267 5.380637 4.181946 3.522853 25 C 7.226967 7.051186 6.015190 5.007480 4.354733 26 H 8.206104 7.946961 6.829657 5.848623 5.078178 27 H 7.002254 6.923608 5.821253 4.563537 3.771896 28 H 4.166581 4.587775 4.263271 3.413813 3.717428 29 H 5.983047 6.026967 5.563314 5.007990 5.039230 30 H 9.841540 9.490179 8.600825 8.037618 7.527588 31 H 9.668171 9.444776 8.474544 7.655712 7.045471 32 H 9.133615 8.666752 7.601701 6.975385 6.297316 16 17 18 19 20 16 H 0.000000 17 H 2.475523 0.000000 18 H 4.298909 2.493393 0.000000 19 N 5.314909 4.588308 2.627678 0.000000 20 O 5.987468 4.769724 2.401424 1.211704 0.000000 21 O 5.996402 5.645416 3.845338 1.239503 2.160526 22 H 5.312546 5.876770 4.950693 3.039446 4.091288 23 H 6.023173 7.148362 6.547871 4.600271 5.771900 24 C 5.710214 7.357626 7.431193 6.093487 7.294844 25 C 6.202673 7.902192 8.163385 7.033447 8.199202 26 H 6.902084 8.769115 9.168357 8.064542 9.241054 27 H 6.106096 7.889100 7.995406 6.579343 7.790825 28 H 5.025888 5.501622 4.847222 3.548656 4.583231 29 H 5.964723 6.705506 6.617218 5.879311 6.780293 30 H 8.540007 10.065897 10.634912 9.979311 10.997141 31 H 8.529412 10.172668 10.522301 9.487057 10.587181 32 H 7.454081 9.285374 10.037702 9.400231 10.491340 21 22 23 24 25 21 O 0.000000 22 H 2.585037 0.000000 23 H 3.827608 2.184926 0.000000 24 C 5.554617 4.400989 2.653847 0.000000 25 C 6.546797 5.696812 3.992468 1.385866 0.000000 26 H 7.560977 6.528300 4.708961 2.132419 1.079607 27 H 6.000762 4.420590 2.547976 1.084643 2.139351 28 H 3.218440 3.844891 3.515426 3.407160 3.882527 29 H 5.635198 6.170490 5.308528 3.867129 3.399870 30 H 9.623806 9.368985 7.798062 5.280153 3.903430 31 H 8.958359 8.449317 6.631757 4.170290 2.846627 32 H 9.080163 8.397417 6.820106 4.174075 2.845228 26 27 28 29 30 26 H 0.000000 27 H 2.446858 0.000000 28 H 4.961941 4.305407 0.000000 29 H 4.300056 4.951713 2.475314 0.000000 30 H 3.647394 5.970645 6.468985 4.380068 0.000000 31 H 2.379539 4.699440 6.021757 4.427493 1.779812 32 H 2.366848 4.699378 6.055155 4.461062 1.779814 31 32 31 H 0.000000 32 H 1.793900 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.755015 0.695960 -0.601906 2 8 0 -4.469420 0.604374 -1.229636 3 6 0 -3.437169 0.088655 -0.556007 4 6 0 -2.225994 0.011857 -1.266846 5 6 0 -1.096904 -0.503294 -0.670329 6 6 0 -1.166778 -0.941331 0.654104 7 7 0 -0.011320 -1.514268 1.288908 8 6 0 1.239555 -1.160292 1.235278 9 6 0 1.723628 0.121126 0.729589 10 6 0 2.814928 0.212435 -0.154419 11 6 0 3.388789 1.426480 -0.484342 12 6 0 2.861101 2.590578 0.061526 13 6 0 1.768291 2.529342 0.919806 14 6 0 1.194737 1.307039 1.247598 15 1 0 0.361416 1.269904 1.937029 16 1 0 1.360929 3.438628 1.342395 17 1 0 3.294694 3.547181 -0.199352 18 1 0 4.218449 1.448268 -1.178254 19 7 0 3.324143 -0.997679 -0.828603 20 8 0 4.389362 -0.936511 -1.402880 21 8 0 2.654514 -2.036360 -0.733173 22 1 0 1.924076 -1.829164 1.737848 23 1 0 -0.193844 -2.362173 1.802825 24 6 0 -2.359932 -0.892796 1.364766 25 6 0 -3.497525 -0.374154 0.766838 26 1 0 -4.417923 -0.335425 1.329794 27 1 0 -2.409758 -1.248896 2.388076 28 1 0 -0.177848 -0.592554 -1.234675 29 1 0 -2.209027 0.341958 -2.296831 30 1 0 -6.410539 1.136211 -1.347378 31 1 0 -6.123638 -0.294878 -0.328848 32 1 0 -5.712672 1.342914 0.276812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7482363 0.1940232 0.1818400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1353.3635021367 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.11D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.00D-07 NBFU= 589 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999962 0.008221 0.000489 0.002844 Ang= 1.00 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999166 -0.039648 0.004053 -0.008876 Ang= -4.68 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) = -876.396914214 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0039 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 0.000033956 0.000055991 -0.000298554 2 8 -0.001601936 0.000123048 -0.000619353 3 6 0.001129343 -0.000244567 -0.000014909 4 6 0.000666245 0.000402091 0.000520063 5 6 -0.001961124 -0.000983351 -0.001073189 6 6 0.004183050 -0.001006325 0.005669749 7 7 -0.004011544 -0.005359243 0.003335563 8 6 -0.005451654 0.003650876 -0.006826300 9 6 -0.002550041 0.000298017 0.006163497 10 6 -0.001626674 0.001069992 -0.001985623 11 6 -0.000938391 0.000464300 0.000068662 12 6 -0.000247376 -0.000971219 -0.000807627 13 6 -0.000706469 -0.000751411 0.000601275 14 6 0.001553939 -0.000107347 0.001360780 15 1 0.000237048 0.000185379 0.000115973 16 1 -0.000235551 -0.000001652 -0.000228984 17 1 0.000371974 -0.000232212 0.000059187 18 1 0.000097651 0.000065415 -0.000405197 19 7 0.011891178 0.006188044 0.001594559 20 8 -0.004567603 -0.004148775 0.001761210 21 8 -0.001363966 -0.006477817 -0.009171753 22 1 0.000326378 0.001782919 0.003794695 23 1 0.005427281 0.004721958 -0.003176818 24 6 0.000123256 0.001320401 -0.000597135 25 6 -0.000360298 -0.000310191 0.000344737 26 1 -0.000117520 0.000017934 -0.000243845 27 1 -0.000156812 -0.000027516 0.000373322 28 1 0.000005798 0.000304565 -0.000429393 29 1 -0.000259143 -0.000008011 -0.000051391 30 1 -0.000075058 -0.000001938 0.000118722 31 1 0.000088894 -0.000046074 0.000003548 32 1 0.000095168 0.000026719 0.000044527 ------------------------------------------------------------------- Cartesian Forces: Max 0.011891178 RMS 0.002705725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014393399 RMS 0.002739882 Search for a local minimum. Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.46D-04 DEPred=-3.08D-03 R= 4.73D-02 Trust test= 4.73D-02 RLast= 3.47D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00685 0.00909 0.01432 0.01445 0.01727 Eigenvalues --- 0.01751 0.01951 0.02107 0.02113 0.02139 Eigenvalues --- 0.02152 0.02161 0.02169 0.02171 0.02179 Eigenvalues --- 0.02187 0.02201 0.02209 0.02219 0.02236 Eigenvalues --- 0.02240 0.02240 0.02256 0.02487 0.02590 Eigenvalues --- 0.03388 0.10151 0.10756 0.11538 0.14055 Eigenvalues --- 0.15979 0.15985 0.15989 0.15993 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16044 0.20534 0.22001 0.22004 Eigenvalues --- 0.22421 0.22506 0.22874 0.23998 0.24527 Eigenvalues --- 0.24874 0.24942 0.24985 0.24997 0.25300 Eigenvalues --- 0.26087 0.32848 0.33957 0.34289 0.34314 Eigenvalues --- 0.35017 0.35053 0.35603 0.35612 0.35636 Eigenvalues --- 0.35640 0.35689 0.35789 0.35878 0.35944 Eigenvalues --- 0.37253 0.39729 0.41270 0.42294 0.42617 Eigenvalues --- 0.42690 0.43764 0.45028 0.45763 0.46267 Eigenvalues --- 0.46508 0.46828 0.47543 0.47641 0.48293 Eigenvalues --- 0.50478 0.51766 0.73995 0.90298 0.93328 RFO step: Lambda=-9.80637828D-04 EMin= 6.85058005D-03 Quartic linear search produced a step of -0.51295. Iteration 1 RMS(Cart)= 0.08770317 RMS(Int)= 0.00159032 Iteration 2 RMS(Cart)= 0.00405667 RMS(Int)= 0.00010409 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00010397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70910 0.00013 -0.00541 0.00380 -0.00161 2.70748 R2 2.05213 0.00005 0.00066 -0.00037 0.00029 2.05241 R3 2.06336 -0.00000 0.00109 -0.00078 0.00031 2.06366 R4 2.06360 0.00000 0.00117 -0.00085 0.00032 2.06392 R5 2.52495 0.00165 0.01098 -0.00633 0.00465 2.52960 R6 2.65783 0.00022 -0.00331 0.00235 -0.00096 2.65687 R7 2.65085 -0.00040 -0.00324 0.00199 -0.00124 2.64961 R8 2.60210 -0.00003 -0.00114 0.00182 0.00067 2.60277 R9 2.04416 0.00021 0.00028 0.00007 0.00035 2.04451 R10 2.63946 0.00123 0.00241 -0.00068 0.00171 2.64117 R11 2.04503 -0.00044 0.00094 -0.00126 -0.00032 2.04471 R12 2.71642 -0.00350 -0.00874 0.00253 -0.00621 2.71021 R13 2.62598 0.00071 0.00509 -0.00388 0.00121 2.62719 R14 2.45872 -0.00451 -0.00923 0.00345 -0.00578 2.45294 R15 1.90513 0.00780 0.01137 0.00360 0.01497 1.92010 R16 2.75931 0.00226 0.00642 0.00024 0.00666 2.76597 R17 2.04277 0.00221 0.00459 -0.00130 0.00329 2.04606 R18 2.65958 -0.00946 -0.01361 0.00500 -0.00861 2.65097 R19 2.64187 -0.00074 0.00168 -0.00223 -0.00056 2.64131 R20 2.61307 -0.00008 0.00156 -0.00086 0.00070 2.61377 R21 2.78900 -0.00652 -0.00545 -0.00090 -0.00635 2.78265 R22 2.62634 0.00133 0.00021 0.00041 0.00061 2.62696 R23 2.04433 -0.00042 -0.00111 0.00049 -0.00062 2.04371 R24 2.62844 0.00049 0.00299 -0.00211 0.00088 2.62932 R25 2.04506 0.00007 0.00001 0.00011 0.00011 2.04517 R26 2.62559 0.00167 -0.00153 0.00260 0.00107 2.62666 R27 2.04521 0.00018 0.00018 0.00011 0.00029 2.04550 R28 2.04503 -0.00004 0.00012 -0.00021 -0.00009 2.04493 R29 2.28979 0.00269 0.00665 -0.00392 0.00273 2.29252 R30 2.34232 -0.00250 -0.00779 0.00550 -0.00229 2.34003 R31 2.61891 0.00047 -0.00102 0.00199 0.00098 2.61989 R32 2.04968 -0.00031 0.00037 -0.00082 -0.00045 2.04923 R33 2.04016 0.00024 0.00029 0.00010 0.00039 2.04055 A1 1.84070 -0.00015 0.00221 -0.00190 0.00032 1.84102 A2 1.93294 0.00001 0.00415 -0.00327 0.00089 1.93383 A3 1.93416 -0.00007 0.00385 -0.00319 0.00067 1.93483 A4 1.91322 0.00012 -0.00270 0.00254 -0.00015 1.91307 A5 1.91306 0.00014 -0.00270 0.00255 -0.00014 1.91292 A6 1.92781 -0.00004 -0.00468 0.00316 -0.00151 1.92630 A7 2.09059 -0.00031 -0.00424 0.00214 -0.00210 2.08849 A8 2.01702 0.00034 -0.00180 0.00268 0.00087 2.01789 A9 2.17674 0.00006 -0.00049 0.00062 0.00013 2.17686 A10 2.08938 -0.00040 0.00225 -0.00330 -0.00103 2.08835 A11 2.10320 0.00031 -0.00044 0.00074 0.00030 2.10351 A12 2.06926 -0.00032 0.00323 -0.00346 -0.00023 2.06904 A13 2.11040 0.00001 -0.00270 0.00270 0.00001 2.11041 A14 2.07955 0.00059 0.00394 -0.00120 0.00273 2.08228 A15 2.09592 -0.00032 -0.00213 0.00111 -0.00101 2.09491 A16 2.10727 -0.00028 -0.00173 -0.00006 -0.00179 2.10549 A17 2.09848 0.00319 0.00570 0.00143 0.00718 2.10567 A18 2.11407 -0.00144 -0.00895 0.00364 -0.00526 2.10880 A19 2.06946 -0.00176 0.00233 -0.00491 -0.00253 2.06693 A20 2.27332 -0.00102 -0.00889 0.00004 -0.00876 2.26457 A21 1.99853 0.00013 0.00708 -0.00282 0.00435 2.00288 A22 2.00853 0.00089 0.00286 0.00225 0.00519 2.01372 A23 2.17944 0.00383 0.02044 -0.00890 0.01169 2.19113 A24 2.00566 -0.00069 0.01179 -0.00823 0.00368 2.00934 A25 2.08759 -0.00287 -0.02811 0.01798 -0.00992 2.07767 A26 2.13120 -0.00729 -0.01232 0.00402 -0.00829 2.12291 A27 2.08369 0.00697 0.01184 -0.00166 0.01018 2.09387 A28 2.06128 0.00032 0.00037 -0.00201 -0.00166 2.05962 A29 2.12778 0.00362 0.00340 0.00194 0.00535 2.13312 A30 2.09586 -0.01439 -0.02134 0.00126 -0.02005 2.07581 A31 2.05748 0.01081 0.01868 -0.00296 0.01573 2.07321 A32 2.07614 -0.00194 -0.00155 -0.00105 -0.00260 2.07354 A33 2.08174 0.00093 -0.00192 0.00297 0.00106 2.08279 A34 2.12498 0.00103 0.00363 -0.00181 0.00182 2.12680 A35 2.09879 -0.00101 -0.00108 -0.00018 -0.00125 2.09754 A36 2.08700 0.00055 0.00069 0.00005 0.00074 2.08774 A37 2.09724 0.00046 0.00047 0.00017 0.00065 2.09788 A38 2.10441 -0.00034 -0.00161 0.00171 0.00011 2.10451 A39 2.09402 0.00027 0.00201 -0.00178 0.00023 2.09425 A40 2.08475 0.00007 -0.00040 0.00007 -0.00033 2.08442 A41 2.09749 -0.00061 0.00067 -0.00015 0.00052 2.09800 A42 2.09239 0.00003 -0.00071 -0.00063 -0.00134 2.09105 A43 2.09251 0.00060 0.00036 0.00098 0.00134 2.09385 A44 2.06965 0.00202 0.00074 0.00233 0.00272 2.07238 A45 2.05502 -0.01382 -0.02063 0.00124 -0.01973 2.03529 A46 2.15762 0.01196 0.01875 -0.00057 0.01784 2.17546 A47 2.09120 0.00066 0.00558 -0.00288 0.00271 2.09391 A48 2.10653 -0.00059 -0.00516 0.00186 -0.00331 2.10322 A49 2.08542 -0.00006 -0.00043 0.00101 0.00058 2.08600 A50 2.08865 0.00028 -0.00281 0.00309 0.00031 2.08896 A51 2.11365 -0.00028 0.00316 -0.00346 -0.00031 2.11334 A52 2.08088 -0.00000 -0.00038 0.00037 -0.00002 2.08086 D1 -3.13590 0.00000 -0.00045 0.00030 -0.00014 -3.13605 D2 -1.06746 0.00006 -0.00019 0.00052 0.00033 -1.06713 D3 1.07839 -0.00004 -0.00055 0.00005 -0.00051 1.07788 D4 3.11621 -0.00005 -0.00224 0.00043 -0.00180 3.11440 D5 -0.01463 0.00007 0.00033 0.00086 0.00119 -0.01344 D6 -3.14126 -0.00003 -0.00225 0.00020 -0.00207 3.13985 D7 -0.02674 0.00003 0.00217 -0.00040 0.00177 -0.02497 D8 -0.00985 -0.00013 -0.00472 -0.00019 -0.00490 -0.01475 D9 3.10467 -0.00007 -0.00029 -0.00078 -0.00105 3.10362 D10 3.13965 -0.00014 -0.00417 -0.00055 -0.00473 3.13492 D11 0.00003 -0.00004 0.00110 -0.00076 0.00032 0.00035 D12 0.00923 -0.00003 -0.00146 -0.00014 -0.00163 0.00760 D13 -3.13039 0.00008 0.00381 -0.00035 0.00341 -3.12698 D14 -0.00721 0.00014 0.00116 0.00239 0.00359 -0.00362 D15 3.10276 -0.00010 0.00411 -0.00283 0.00132 3.10408 D16 -3.12109 0.00008 -0.00344 0.00309 -0.00034 -3.12143 D17 -0.01112 -0.00015 -0.00048 -0.00213 -0.00261 -0.01373 D18 3.11407 -0.00021 -0.00757 -0.00057 -0.00815 3.10592 D19 0.02534 0.00000 0.00828 -0.00421 0.00413 0.02948 D20 0.00431 0.00002 -0.01054 0.00467 -0.00588 -0.00158 D21 -3.08442 0.00023 0.00531 0.00103 0.00640 -3.07801 D22 0.71510 -0.00047 0.05399 -0.02962 0.02429 0.73940 D23 -2.34091 -0.00055 0.03283 -0.02174 0.01107 -2.32984 D24 -2.47802 -0.00067 0.03800 -0.02582 0.01220 -2.46582 D25 0.74915 -0.00075 0.01684 -0.01794 -0.00102 0.74813 D26 -0.02605 -0.00017 -0.01457 0.00392 -0.01068 -0.03673 D27 3.12516 -0.00003 -0.01340 0.00488 -0.00857 3.11659 D28 -3.11564 -0.00011 0.00085 0.00015 0.00105 -3.11459 D29 0.03558 0.00003 0.00202 0.00112 0.00316 0.03874 D30 0.25648 -0.00077 -0.01758 -0.00720 -0.02443 0.23205 D31 -3.04165 0.00094 0.02241 0.00069 0.02271 -3.01895 D32 -2.97109 -0.00072 0.00376 -0.01533 -0.01118 -2.98227 D33 0.01396 0.00099 0.04375 -0.00744 0.03596 0.04992 D34 -2.34350 -0.00016 -0.02441 -0.04183 -0.06590 -2.40939 D35 0.92757 -0.00025 -0.02345 -0.04491 -0.06801 0.85956 D36 0.96145 -0.00216 -0.06783 -0.04776 -0.11594 0.84551 D37 -2.05067 -0.00225 -0.06686 -0.05084 -0.11806 -2.16872 D38 -2.98074 -0.00203 -0.02323 -0.01331 -0.03650 -3.01723 D39 0.23132 -0.00294 -0.03997 -0.01729 -0.05737 0.17395 D40 0.03297 -0.00146 -0.02332 -0.01025 -0.03356 -0.00059 D41 -3.03816 -0.00237 -0.04006 -0.01423 -0.05444 -3.09260 D42 2.98425 0.00063 0.01754 0.01167 0.02916 3.01341 D43 -0.11439 0.00008 0.00585 0.00611 0.01194 -0.10245 D44 -0.03304 0.00114 0.01945 0.00826 0.02766 -0.00538 D45 -3.13168 0.00058 0.00776 0.00270 0.01043 -3.12124 D46 -0.01356 0.00097 0.01100 0.00722 0.01825 0.00469 D47 -3.12826 0.00037 -0.00064 0.00258 0.00195 -3.12631 D48 3.05905 0.00089 0.02655 0.01128 0.03771 3.09676 D49 -0.05565 0.00029 0.01491 0.00664 0.02141 -0.03424 D50 -2.92952 -0.00335 0.01525 -0.09227 -0.07701 -3.00653 D51 0.16840 0.00089 -0.00334 -0.01869 -0.02202 0.14638 D52 0.27974 -0.00399 -0.00053 -0.09628 -0.09681 0.18293 D53 -2.90552 0.00025 -0.01911 -0.02270 -0.04182 -2.94735 D54 -0.00604 -0.00012 0.00537 -0.00213 0.00321 -0.00283 D55 -3.12855 -0.00050 -0.00406 -0.00481 -0.00887 -3.13742 D56 3.10797 0.00049 0.01729 0.00271 0.01992 3.12789 D57 -0.01454 0.00012 0.00786 0.00003 0.00784 -0.00670 D58 0.00547 -0.00025 -0.00887 0.00033 -0.00855 -0.00308 D59 3.14157 -0.00013 -0.00510 0.00054 -0.00458 3.13699 D60 3.12786 0.00013 0.00061 0.00302 0.00361 3.13147 D61 -0.01921 0.00025 0.00438 0.00323 0.00757 -0.01164 D62 0.01466 -0.00031 -0.00391 -0.00347 -0.00739 0.00727 D63 3.11329 0.00023 0.00777 0.00206 0.00980 3.12309 D64 -3.12148 -0.00043 -0.00765 -0.00367 -0.01134 -3.13281 D65 -0.02285 0.00011 0.00403 0.00186 0.00585 -0.01699 D66 0.00846 0.00020 0.01114 -0.00174 0.00936 0.01783 D67 -3.13506 0.00009 0.00599 -0.00154 0.00441 -3.13065 D68 3.14055 0.00006 0.00995 -0.00269 0.00725 -3.13538 D69 -0.00298 -0.00005 0.00481 -0.00249 0.00230 -0.00068 Item Value Threshold Converged? Maximum Force 0.014393 0.000450 NO RMS Force 0.002740 0.000300 NO Maximum Displacement 0.472480 0.001800 NO RMS Displacement 0.088101 0.001200 NO Predicted change in Energy=-1.444584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002332 0.158471 -0.074074 2 8 0 0.016944 0.028255 1.352604 3 6 0 1.188361 0.006247 2.000032 4 6 0 1.107236 -0.090123 3.400330 5 6 0 2.251207 -0.122773 4.166685 6 6 0 3.497918 -0.063448 3.537709 7 7 0 4.706446 -0.051403 4.309846 8 6 0 5.030299 -0.748942 5.355536 9 6 0 4.318218 -1.930834 5.843860 10 6 0 4.078964 -2.132905 7.211292 11 6 0 3.537709 -3.308441 7.699403 12 6 0 3.226011 -4.324905 6.803804 13 6 0 3.454885 -4.152088 5.442308 14 6 0 3.992672 -2.964238 4.960841 15 1 0 4.182587 -2.846872 3.901988 16 1 0 3.215012 -4.947197 4.748105 17 1 0 2.798312 -5.248774 7.170979 18 1 0 3.359565 -3.408877 8.761379 19 7 0 4.355752 -1.035088 8.152823 20 8 0 4.284467 -1.255960 9.343564 21 8 0 4.636195 0.064087 7.656300 22 1 0 5.963259 -0.465615 5.826294 23 1 0 5.385631 0.649062 4.026196 24 6 0 3.593738 0.062772 2.156521 25 6 0 2.444229 0.087431 1.381871 26 1 0 2.533057 0.175641 0.309339 27 1 0 4.563428 0.131571 1.676004 28 1 0 2.179270 -0.161967 5.245594 29 1 0 0.128629 -0.115793 3.860980 30 1 0 -1.052455 0.156226 -0.351252 31 1 0 0.456488 1.099806 -0.383800 32 1 0 0.503639 -0.685230 -0.548438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432738 0.000000 3 C 2.396422 1.338605 0.000000 4 C 3.655739 2.322915 1.405953 0.000000 5 C 4.810568 3.596357 2.416748 1.377328 0.000000 6 C 5.034478 4.110993 2.775493 2.394774 1.397648 7 N 6.437033 5.544642 4.208977 3.712550 2.460445 8 C 7.458649 6.462293 5.156569 4.432527 3.086877 9 C 7.619336 6.519997 5.321964 4.435026 3.217846 10 C 8.659326 7.449486 6.331570 5.246670 4.080559 11 C 9.218368 7.988190 6.999244 5.894641 4.927846 12 C 8.822022 7.678782 6.781380 5.831485 5.055943 13 C 7.807928 6.783832 5.854754 5.116706 4.394478 14 C 7.145749 6.146609 5.045228 4.361361 3.425976 15 H 6.508049 5.667301 4.552265 4.160421 3.349778 16 H 7.724801 6.819984 6.016296 5.463550 4.953992 17 H 9.464285 8.332858 7.546249 6.609781 5.966657 18 H 10.104135 8.824791 7.879911 6.695368 5.756575 19 N 9.386123 8.136272 6.998112 5.833695 4.598992 20 O 10.443618 9.149666 8.068859 6.839297 5.676120 21 O 9.015737 7.815071 6.624520 5.530877 4.230898 22 H 8.413804 7.457645 6.136985 5.441254 4.080585 23 H 6.788449 6.029618 4.704852 4.386658 3.231112 24 C 4.232780 3.666187 2.411124 2.784444 2.424371 25 C 2.847891 2.428183 1.402113 2.427602 2.799398 26 H 2.564273 2.727810 2.166875 3.414356 3.879125 27 H 4.889751 4.559142 3.392902 3.868813 3.408013 28 H 5.758553 4.457264 3.397627 2.135279 1.082015 29 H 3.946773 2.514989 2.145006 1.081910 2.144491 30 H 1.086090 2.015718 3.251506 4.335819 5.603907 31 H 1.092043 2.087228 2.722897 4.019832 5.042086 32 H 1.092181 2.088036 2.727945 4.038719 5.059914 6 7 8 9 10 6 C 0.000000 7 N 1.434184 0.000000 8 C 2.474387 1.298041 0.000000 9 C 3.078694 2.456864 1.463690 0.000000 10 C 4.256228 3.625572 2.502843 1.402835 0.000000 11 C 5.277429 4.843897 3.777905 2.439269 1.383146 12 C 5.375995 5.164720 4.259160 2.801069 2.387140 13 C 4.510690 4.434467 3.751115 2.416725 2.756062 14 C 3.268741 3.068855 2.477900 1.397721 2.400643 15 H 2.889449 2.873225 2.689373 2.151368 3.387030 16 H 5.039454 5.136657 4.614064 3.393551 3.838482 17 H 6.370063 6.232152 5.340982 3.883309 3.369026 18 H 6.204657 5.736102 4.633181 3.408158 2.132700 19 N 4.793667 3.982348 2.891661 2.476909 1.472513 20 O 5.979021 5.193008 4.088728 3.564340 2.314703 21 O 4.274896 3.349183 2.471811 2.713993 2.309829 22 H 3.387812 2.012651 1.082729 2.203029 2.872046 23 H 2.075994 1.016071 1.961587 3.331537 4.426235 24 C 1.390249 2.426513 3.599484 4.253916 5.532373 25 C 2.404300 3.702693 4.814280 5.243526 6.448596 26 H 3.377942 4.558424 5.705715 6.185059 7.440172 27 H 2.153901 2.644061 3.812116 4.656680 6.000164 28 H 2.159956 2.697122 2.912901 2.839350 3.370074 29 H 3.385166 4.600222 5.163424 4.977835 5.558640 30 H 5.989839 7.411740 8.389676 8.460459 9.421447 31 H 5.097224 6.435662 7.568197 7.929785 9.014332 32 H 5.103813 6.455094 7.439867 7.547450 8.665570 11 12 13 14 15 11 C 0.000000 12 C 1.390127 0.000000 13 C 2.411033 1.391374 0.000000 14 C 2.797354 2.415719 1.389970 0.000000 15 H 3.879339 3.394135 2.146095 1.082133 0.000000 16 H 3.391138 2.147852 1.082430 2.140594 2.462414 17 H 2.142623 1.082256 2.149909 3.395632 4.286216 18 H 1.081487 2.165420 3.402599 3.878481 4.960533 19 N 2.458234 3.730826 4.227782 3.747291 4.624082 20 O 2.733787 4.121788 4.929053 4.712920 5.670284 21 O 3.547178 4.688136 4.906463 4.104920 4.772242 22 H 4.180130 4.831374 4.475430 3.297777 3.541769 23 H 5.706934 6.092570 5.365091 3.983695 3.699229 24 C 6.487816 6.401888 5.346094 4.145618 3.443752 25 C 7.255263 7.034006 5.956685 4.951705 4.240638 26 H 8.231719 7.931783 6.776900 5.798774 4.976310 27 H 7.011927 6.924103 5.810650 4.549720 3.737803 28 H 4.215072 4.566589 4.193680 3.349960 3.609331 29 H 6.045521 5.997551 5.464088 4.924851 4.888256 30 H 9.893765 9.464705 8.511347 7.962973 7.383382 31 H 9.709003 9.421221 8.397399 7.588560 6.915784 32 H 9.171351 8.643726 7.524492 6.907921 6.165521 16 17 18 19 20 16 H 0.000000 17 H 2.476874 0.000000 18 H 4.300429 2.495917 0.000000 19 N 5.310178 4.598346 2.645298 0.000000 20 O 5.990593 4.782400 2.414422 1.213149 0.000000 21 O 5.965763 5.642680 3.861665 1.238292 2.170966 22 H 5.366557 5.890983 4.904767 2.884635 3.976704 23 H 6.045730 7.167172 6.556963 4.574501 5.754657 24 C 5.653276 7.347789 7.465342 6.143419 7.339601 25 C 6.105171 7.881258 8.217003 7.124588 8.281287 26 H 6.812574 8.750813 9.217855 8.142992 9.313116 27 H 6.086864 7.890406 8.011654 6.584330 7.797085 28 H 4.921248 5.474114 4.929124 3.735156 4.735190 29 H 5.801311 6.665643 6.730324 6.093734 6.973499 30 H 8.382103 10.031271 10.733868 10.148262 11.156454 31 H 8.397151 10.142155 10.601433 9.624758 10.715627 32 H 7.319103 9.256395 10.111738 9.522242 10.605285 21 22 23 24 25 21 O 0.000000 22 H 2.321768 0.000000 23 H 3.752534 2.194655 0.000000 24 C 5.597704 4.400120 2.655240 0.000000 25 C 6.646331 5.695816 3.994963 1.386384 0.000000 26 H 7.642871 6.527962 4.709175 2.133041 1.079814 27 H 5.981120 4.420527 2.543072 1.084403 2.139969 28 H 3.449505 3.840311 3.524976 3.404937 3.880819 29 H 5.895334 6.166664 5.314920 3.865752 3.398423 30 H 9.822939 9.368512 7.800891 5.280603 3.903236 31 H 9.120629 8.446321 6.629305 4.167854 2.844928 32 H 9.217223 8.396004 6.822129 4.174328 2.844114 26 27 28 29 30 26 H 0.000000 27 H 2.447881 0.000000 28 H 4.960419 4.302598 0.000000 29 H 4.298879 4.950026 2.474756 0.000000 30 H 3.645910 5.970639 6.470702 4.383133 0.000000 31 H 2.376271 4.695448 6.020808 4.427564 1.779975 32 H 2.365463 4.700765 6.054118 4.461821 1.779989 31 32 31 H 0.000000 32 H 1.793233 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.793715 0.698078 -0.483814 2 8 0 -4.520579 0.682766 -1.140799 3 6 0 -3.469893 0.115026 -0.536155 4 6 0 -2.271243 0.117540 -1.270959 5 6 0 -1.126585 -0.438474 -0.744043 6 6 0 -1.166008 -1.003343 0.533762 7 7 0 -0.002739 -1.628802 1.092769 8 6 0 1.237550 -1.246676 1.068823 9 6 0 1.710860 0.083043 0.681250 10 6 0 2.846727 0.253909 -0.124079 11 6 0 3.389072 1.500447 -0.379224 12 6 0 2.790247 2.620049 0.186773 13 6 0 1.663822 2.479333 0.991314 14 6 0 1.122101 1.222879 1.236013 15 1 0 0.256069 1.123141 1.877146 16 1 0 1.202515 3.352784 1.433960 17 1 0 3.201385 3.602179 -0.007299 18 1 0 4.257677 1.579559 -1.018662 19 7 0 3.446430 -0.925921 -0.769565 20 8 0 4.505865 -0.799532 -1.346933 21 8 0 2.810905 -1.985597 -0.688561 22 1 0 1.946715 -1.961824 1.466252 23 1 0 -0.171267 -2.534134 1.522156 24 6 0 -2.350947 -1.040637 1.259930 25 6 0 -3.502677 -0.474313 0.735664 26 1 0 -4.413913 -0.501126 1.314394 27 1 0 -2.380837 -1.500830 2.241388 28 1 0 -0.217346 -0.463346 -1.330065 29 1 0 -2.274913 0.545231 -2.264737 30 1 0 -6.468421 1.200582 -1.170730 31 1 0 -6.147680 -0.318587 -0.300350 32 1 0 -5.741207 1.257171 0.452944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7736045 0.1923287 0.1781081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1353.1385675915 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.07D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.50D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999501 -0.030961 0.002039 -0.005961 Ang= -3.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.398611142 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0039 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 0.000007368 0.000074639 -0.000705019 2 8 -0.000163471 -0.000048674 0.000423829 3 6 0.000080450 -0.000030503 -0.000599842 4 6 0.000536154 -0.000123900 0.000575095 5 6 -0.000758342 -0.000461700 -0.000877787 6 6 0.001067025 0.001152928 0.002071843 7 7 -0.000863762 -0.001448455 -0.000043870 8 6 -0.000301147 0.000961938 0.000634678 9 6 0.000673573 0.000559116 0.000263089 10 6 0.000374471 0.000865019 0.000087243 11 6 0.000657053 0.000245261 0.000341069 12 6 -0.000092892 -0.000309341 -0.000330169 13 6 -0.000007480 -0.000090264 -0.000139322 14 6 -0.000415228 -0.000445571 0.000540856 15 1 -0.000027606 -0.000158169 0.000151425 16 1 0.000063406 -0.000051457 -0.000060564 17 1 0.000013648 -0.000029603 -0.000005812 18 1 -0.000084062 0.000089520 -0.000187834 19 7 -0.000745383 0.001387309 0.001707304 20 8 -0.000039158 -0.000854112 -0.001263646 21 8 -0.000186106 -0.001443761 -0.001616185 22 1 0.000145575 -0.000544062 -0.000378359 23 1 0.000709518 0.000123244 -0.000701985 24 6 -0.000060036 0.000548076 -0.000102527 25 6 -0.000173198 0.000037736 0.000176630 26 1 -0.000061646 0.000045234 -0.000110158 27 1 -0.000072925 -0.000146834 0.000056106 28 1 -0.000191447 0.000088532 -0.000159187 29 1 -0.000116747 0.000031014 -0.000021955 30 1 0.000000605 -0.000002766 0.000115732 31 1 0.000013074 -0.000041190 0.000069164 32 1 0.000018715 0.000020799 0.000090157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071843 RMS 0.000578393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002420576 RMS 0.000548927 Search for a local minimum. Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.70D-03 DEPred=-1.44D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 2.1213D-01 8.1784D-01 Trust test= 1.17D+00 RLast= 2.73D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00711 0.01056 0.01432 0.01465 0.01730 Eigenvalues --- 0.01748 0.01956 0.02101 0.02110 0.02140 Eigenvalues --- 0.02152 0.02163 0.02167 0.02170 0.02180 Eigenvalues --- 0.02187 0.02201 0.02209 0.02219 0.02236 Eigenvalues --- 0.02240 0.02240 0.02255 0.02504 0.02751 Eigenvalues --- 0.03494 0.10145 0.10750 0.12193 0.14318 Eigenvalues --- 0.15985 0.15991 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16049 0.20910 0.22002 0.22004 Eigenvalues --- 0.22522 0.22656 0.23102 0.24019 0.24543 Eigenvalues --- 0.24880 0.24969 0.24989 0.25009 0.25243 Eigenvalues --- 0.25865 0.32922 0.33723 0.34281 0.34312 Eigenvalues --- 0.35011 0.35059 0.35595 0.35612 0.35634 Eigenvalues --- 0.35638 0.35689 0.35785 0.35878 0.35945 Eigenvalues --- 0.36464 0.39081 0.41233 0.42272 0.42614 Eigenvalues --- 0.42696 0.43920 0.44461 0.45729 0.46268 Eigenvalues --- 0.46493 0.46754 0.47537 0.47583 0.48034 Eigenvalues --- 0.48794 0.50613 0.74364 0.89864 0.93397 RFO step: Lambda=-4.66923819D-04 EMin= 7.11024138D-03 Quartic linear search produced a step of -0.05568. Iteration 1 RMS(Cart)= 0.08168942 RMS(Int)= 0.00124314 Iteration 2 RMS(Cart)= 0.00256566 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70748 0.00043 0.00009 0.00139 0.00148 2.70896 R2 2.05241 -0.00003 -0.00002 -0.00011 -0.00013 2.05229 R3 2.06366 -0.00005 -0.00002 -0.00023 -0.00025 2.06342 R4 2.06392 -0.00005 -0.00002 -0.00023 -0.00025 2.06368 R5 2.52960 0.00011 -0.00026 -0.00040 -0.00066 2.52893 R6 2.65687 0.00025 0.00005 0.00077 0.00082 2.65768 R7 2.64961 -0.00034 0.00007 -0.00045 -0.00038 2.64923 R8 2.60277 -0.00030 -0.00004 -0.00024 -0.00028 2.60249 R9 2.04451 0.00010 -0.00002 0.00029 0.00027 2.04478 R10 2.64117 0.00039 -0.00010 0.00086 0.00076 2.64193 R11 2.04471 -0.00015 0.00002 -0.00061 -0.00060 2.04412 R12 2.71021 -0.00065 0.00035 -0.00151 -0.00116 2.70905 R13 2.62719 0.00035 -0.00007 0.00022 0.00016 2.62735 R14 2.45294 -0.00030 0.00032 -0.00032 0.00000 2.45294 R15 1.92010 0.00076 -0.00083 0.00393 0.00310 1.92319 R16 2.76597 -0.00007 -0.00037 0.00045 0.00008 2.76605 R17 2.04606 -0.00018 -0.00018 -0.00022 -0.00041 2.04565 R18 2.65097 -0.00117 0.00048 -0.00285 -0.00237 2.64861 R19 2.64131 0.00033 0.00003 0.00016 0.00019 2.64150 R20 2.61377 -0.00021 -0.00004 -0.00053 -0.00057 2.61320 R21 2.78265 -0.00161 0.00035 -0.00507 -0.00471 2.77793 R22 2.62696 0.00048 -0.00003 0.00112 0.00109 2.62805 R23 2.04371 -0.00018 0.00003 -0.00044 -0.00041 2.04331 R24 2.62932 -0.00004 -0.00005 -0.00023 -0.00028 2.62903 R25 2.04517 0.00002 -0.00001 0.00007 0.00007 2.04523 R26 2.62666 -0.00001 -0.00006 0.00059 0.00053 2.62719 R27 2.04550 0.00006 -0.00002 0.00020 0.00019 2.04568 R28 2.04493 -0.00017 0.00001 -0.00045 -0.00045 2.04449 R29 2.29252 -0.00108 -0.00015 -0.00131 -0.00146 2.29106 R30 2.34003 -0.00068 0.00013 -0.00001 0.00011 2.34015 R31 2.61989 0.00017 -0.00005 0.00071 0.00066 2.62054 R32 2.04923 -0.00010 0.00003 -0.00042 -0.00040 2.04883 R33 2.04055 0.00011 -0.00002 0.00032 0.00030 2.04085 A1 1.84102 -0.00013 -0.00002 -0.00098 -0.00100 1.84002 A2 1.93383 -0.00005 -0.00005 -0.00076 -0.00081 1.93302 A3 1.93483 -0.00008 -0.00004 -0.00093 -0.00097 1.93386 A4 1.91307 0.00009 0.00001 0.00096 0.00097 1.91405 A5 1.91292 0.00011 0.00001 0.00104 0.00105 1.91397 A6 1.92630 0.00005 0.00008 0.00064 0.00072 1.92702 A7 2.08849 -0.00006 0.00012 -0.00005 0.00007 2.08856 A8 2.01789 0.00008 -0.00005 0.00088 0.00083 2.01872 A9 2.17686 0.00016 -0.00001 0.00075 0.00074 2.17760 A10 2.08835 -0.00024 0.00006 -0.00164 -0.00158 2.08677 A11 2.10351 0.00022 -0.00002 0.00086 0.00085 2.10435 A12 2.06904 -0.00018 0.00001 -0.00137 -0.00136 2.06768 A13 2.11041 -0.00004 -0.00000 0.00049 0.00048 2.11089 A14 2.08228 0.00030 -0.00015 0.00118 0.00103 2.08331 A15 2.09491 -0.00036 0.00006 -0.00162 -0.00156 2.09335 A16 2.10549 0.00005 0.00010 0.00037 0.00047 2.10595 A17 2.10567 0.00170 -0.00040 0.00699 0.00659 2.11226 A18 2.10880 -0.00074 0.00029 -0.00244 -0.00215 2.10666 A19 2.06693 -0.00096 0.00014 -0.00445 -0.00431 2.06262 A20 2.26457 0.00157 0.00049 0.00547 0.00595 2.27051 A21 2.00288 -0.00091 -0.00024 -0.00407 -0.00431 1.99856 A22 2.01372 -0.00067 -0.00029 -0.00181 -0.00211 2.01161 A23 2.19113 0.00174 -0.00065 0.00671 0.00608 2.19721 A24 2.00934 -0.00066 -0.00020 -0.00357 -0.00376 2.00558 A25 2.07767 -0.00108 0.00055 -0.00295 -0.00238 2.07529 A26 2.12291 -0.00124 0.00046 -0.00547 -0.00502 2.11789 A27 2.09387 0.00150 -0.00057 0.00650 0.00592 2.09979 A28 2.05962 -0.00028 0.00009 -0.00170 -0.00161 2.05802 A29 2.13312 0.00053 -0.00030 0.00268 0.00238 2.13550 A30 2.07581 -0.00155 0.00112 -0.00857 -0.00747 2.06834 A31 2.07321 0.00102 -0.00088 0.00554 0.00464 2.07786 A32 2.07354 -0.00014 0.00014 -0.00109 -0.00094 2.07260 A33 2.08279 0.00005 -0.00006 0.00076 0.00069 2.08349 A34 2.12680 0.00009 -0.00010 0.00029 0.00019 2.12699 A35 2.09754 -0.00017 0.00007 -0.00057 -0.00050 2.09704 A36 2.08774 0.00010 -0.00004 0.00037 0.00033 2.08807 A37 2.09788 0.00007 -0.00004 0.00018 0.00015 2.09803 A38 2.10451 -0.00017 -0.00001 -0.00014 -0.00014 2.10437 A39 2.09425 0.00012 -0.00001 0.00017 0.00015 2.09441 A40 2.08442 0.00004 0.00002 -0.00004 -0.00002 2.08440 A41 2.09800 0.00023 -0.00003 0.00080 0.00077 2.09878 A42 2.09105 0.00002 0.00007 -0.00001 0.00006 2.09111 A43 2.09385 -0.00025 -0.00007 -0.00094 -0.00102 2.09282 A44 2.07238 -0.00002 -0.00015 0.00061 0.00049 2.07286 A45 2.03529 -0.00240 0.00110 -0.01147 -0.01034 2.02494 A46 2.17546 0.00242 -0.00099 0.01086 0.00989 2.18535 A47 2.09391 0.00040 -0.00015 0.00140 0.00125 2.09516 A48 2.10322 -0.00023 0.00018 -0.00097 -0.00079 2.10243 A49 2.08600 -0.00017 -0.00003 -0.00045 -0.00049 2.08551 A50 2.08896 0.00005 -0.00002 0.00065 0.00063 2.08959 A51 2.11334 -0.00010 0.00002 -0.00105 -0.00103 2.11231 A52 2.08086 0.00004 0.00000 0.00041 0.00041 2.08127 D1 -3.13605 0.00000 0.00001 0.00022 0.00023 -3.13582 D2 -1.06713 0.00001 -0.00002 0.00040 0.00038 -1.06674 D3 1.07788 -0.00001 0.00003 0.00004 0.00007 1.07795 D4 3.11440 -0.00001 0.00010 -0.00029 -0.00019 3.11421 D5 -0.01344 0.00001 -0.00007 0.00072 0.00066 -0.01278 D6 3.13985 0.00002 0.00012 0.00057 0.00068 3.14053 D7 -0.02497 -0.00002 -0.00010 -0.00054 -0.00064 -0.02561 D8 -0.01475 0.00001 0.00027 -0.00037 -0.00010 -0.01484 D9 3.10362 -0.00004 0.00006 -0.00148 -0.00142 3.10220 D10 3.13492 0.00002 0.00026 -0.00006 0.00020 3.13512 D11 0.00035 -0.00002 -0.00002 -0.00069 -0.00071 -0.00036 D12 0.00760 0.00004 0.00009 0.00097 0.00106 0.00866 D13 -3.12698 0.00000 -0.00019 0.00034 0.00015 -3.12683 D14 -0.00362 -0.00004 -0.00020 0.00006 -0.00014 -0.00376 D15 3.10408 -0.00005 -0.00007 -0.00217 -0.00224 3.10185 D16 -3.12143 0.00000 0.00002 0.00121 0.00123 -3.12020 D17 -0.01373 -0.00001 0.00015 -0.00101 -0.00086 -0.01459 D18 3.10592 0.00002 0.00045 0.00131 0.00177 3.10769 D19 0.02948 0.00001 -0.00023 -0.00039 -0.00062 0.02886 D20 -0.00158 0.00004 0.00033 0.00359 0.00392 0.00235 D21 -3.07801 0.00004 -0.00036 0.00189 0.00153 -3.07648 D22 0.73940 -0.00055 -0.00135 -0.03573 -0.03708 0.70232 D23 -2.32984 -0.00036 -0.00062 -0.02826 -0.02888 -2.35872 D24 -2.46582 -0.00054 -0.00068 -0.03400 -0.03468 -2.50050 D25 0.74813 -0.00035 0.00006 -0.02654 -0.02648 0.72165 D26 -0.03673 0.00003 0.00059 0.00099 0.00158 -0.03515 D27 3.11659 0.00009 0.00048 0.00338 0.00385 3.12045 D28 -3.11459 -0.00008 -0.00006 -0.00109 -0.00114 -3.11572 D29 0.03874 -0.00002 -0.00018 0.00130 0.00113 0.03987 D30 0.23205 0.00047 0.00136 0.01017 0.01153 0.24358 D31 -3.01895 0.00040 -0.00126 0.01189 0.01062 -3.00832 D32 -2.98227 0.00027 0.00062 0.00259 0.00321 -2.97906 D33 0.04992 0.00019 -0.00200 0.00431 0.00230 0.05223 D34 -2.40939 0.00068 0.00367 0.06170 0.06537 -2.34402 D35 0.85956 0.00085 0.00379 0.06811 0.07191 0.93147 D36 0.84551 0.00073 0.00646 0.05992 0.06636 0.91187 D37 -2.16872 0.00090 0.00657 0.06632 0.07290 -2.09582 D38 -3.01723 0.00033 0.00203 0.01038 0.01240 -3.00483 D39 0.17395 0.00053 0.00319 0.01883 0.02198 0.19593 D40 -0.00059 0.00029 0.00187 0.00468 0.00655 0.00596 D41 -3.09260 0.00049 0.00303 0.01313 0.01613 -3.07646 D42 3.01341 -0.00049 -0.00162 -0.01141 -0.01306 3.00035 D43 -0.10245 -0.00022 -0.00066 -0.00481 -0.00549 -0.10794 D44 -0.00538 -0.00025 -0.00154 -0.00493 -0.00647 -0.01185 D45 -3.12124 0.00001 -0.00058 0.00167 0.00110 -3.12014 D46 0.00469 -0.00014 -0.00102 -0.00083 -0.00184 0.00284 D47 -3.12631 0.00005 -0.00011 0.00315 0.00305 -3.12326 D48 3.09676 -0.00041 -0.00210 -0.00965 -0.01181 3.08496 D49 -0.03424 -0.00023 -0.00119 -0.00568 -0.00691 -0.04115 D50 -3.00653 0.00005 0.00429 -0.02474 -0.02044 -3.02697 D51 0.14638 -0.00027 0.00123 -0.02541 -0.02417 0.12220 D52 0.18293 0.00026 0.00539 -0.01651 -0.01113 0.17180 D53 -2.94735 -0.00006 0.00233 -0.01718 -0.01487 -2.96221 D54 -0.00283 -0.00005 -0.00018 -0.00282 -0.00301 -0.00584 D55 -3.13742 0.00003 0.00049 -0.00109 -0.00060 -3.13802 D56 3.12789 -0.00025 -0.00111 -0.00690 -0.00803 3.11987 D57 -0.00670 -0.00016 -0.00044 -0.00517 -0.00562 -0.01232 D58 -0.00308 0.00009 0.00048 0.00254 0.00302 -0.00007 D59 3.13699 0.00000 0.00026 0.00008 0.00034 3.13733 D60 3.13147 0.00001 -0.00020 0.00080 0.00059 3.13206 D61 -0.01164 -0.00009 -0.00042 -0.00166 -0.00208 -0.01373 D62 0.00727 0.00006 0.00041 0.00145 0.00187 0.00914 D63 3.12309 -0.00020 -0.00055 -0.00515 -0.00569 3.11740 D64 -3.13281 0.00015 0.00063 0.00390 0.00453 -3.12828 D65 -0.01699 -0.00011 -0.00033 -0.00270 -0.00303 -0.02002 D66 0.01783 -0.00004 -0.00052 -0.00124 -0.00176 0.01606 D67 -3.13065 -0.00001 -0.00025 -0.00063 -0.00088 -3.13153 D68 -3.13538 -0.00010 -0.00040 -0.00361 -0.00401 -3.13940 D69 -0.00068 -0.00007 -0.00013 -0.00300 -0.00312 -0.00380 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.312278 0.001800 NO RMS Displacement 0.082114 0.001200 NO Predicted change in Energy=-2.608389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021806 0.238543 -0.058612 2 8 0 0.006006 0.068827 1.364554 3 6 0 1.180972 0.027309 2.003817 4 6 0 1.109305 -0.107406 3.401900 5 6 0 2.257686 -0.161989 4.160099 6 6 0 3.501685 -0.086700 3.526581 7 7 0 4.718601 -0.098490 4.284270 8 6 0 5.046629 -0.796740 5.328184 9 6 0 4.335159 -1.972368 5.832392 10 6 0 4.048538 -2.121795 7.196193 11 6 0 3.521603 -3.288921 7.718125 12 6 0 3.270734 -4.352765 6.858268 13 6 0 3.541978 -4.231692 5.499125 14 6 0 4.065045 -3.050678 4.984928 15 1 0 4.292967 -2.975891 3.929960 16 1 0 3.349465 -5.062708 4.832626 17 1 0 2.855327 -5.271803 7.250901 18 1 0 3.302891 -3.345737 8.775521 19 7 0 4.249055 -0.968747 8.085702 20 8 0 4.119216 -1.124447 9.281006 21 8 0 4.534245 0.101511 7.531868 22 1 0 5.987237 -0.518198 5.785901 23 1 0 5.404606 0.594140 3.992052 24 6 0 3.587818 0.076428 2.148542 25 6 0 2.433474 0.124444 1.381594 26 1 0 2.515648 0.242144 0.311205 27 1 0 4.554413 0.153962 1.663612 28 1 0 2.190516 -0.228584 5.237654 29 1 0 0.133092 -0.143608 3.867230 30 1 0 -1.073817 0.245525 -0.328186 31 1 0 0.437029 1.187330 -0.344177 32 1 0 0.480027 -0.592802 -0.558214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433520 0.000000 3 C 2.396853 1.338255 0.000000 4 C 3.657080 2.323598 1.406386 0.000000 5 C 4.811863 3.597000 2.417581 1.377179 0.000000 6 C 5.037298 4.113189 2.778042 2.395716 1.398051 7 N 6.437831 5.546286 4.210832 3.715598 2.464864 8 C 7.468495 6.470507 5.164667 4.437147 3.089586 9 C 7.653443 6.547490 5.348420 4.448765 3.223342 10 C 8.647027 7.426231 6.308910 5.205143 4.033095 11 C 9.245344 8.000110 7.009227 5.879713 4.902524 12 C 8.931078 7.771089 6.864244 5.885688 5.086157 13 C 7.973205 6.934857 5.994215 5.227426 4.472682 14 C 7.277267 6.270105 5.165162 4.461527 3.505911 15 H 6.697653 5.850611 4.734316 4.317725 3.480427 16 H 7.961968 7.038388 6.213920 5.623194 5.065701 17 H 9.595352 8.443343 7.643032 6.673409 6.001702 18 H 10.096662 8.800633 7.857224 6.646383 5.703581 19 N 9.275108 8.015850 6.884372 5.704203 4.475128 20 O 10.307000 9.000700 7.932043 6.682651 5.533110 21 O 8.853912 7.651259 6.466010 5.369403 4.076884 22 H 8.416625 7.461102 6.140189 5.444854 4.084076 23 H 6.780875 6.026988 4.702495 4.392045 3.240845 24 C 4.234052 3.666616 2.411694 2.783474 2.423315 25 C 2.848791 2.428165 1.401912 2.426688 2.798755 26 H 2.564264 2.727249 2.166207 3.413559 3.878641 27 H 4.890295 4.559023 3.392916 3.867651 3.406938 28 H 5.758733 4.456618 3.397406 2.133939 1.081699 29 H 3.947438 2.514889 2.144662 1.082051 2.144763 30 H 1.086024 2.015591 3.251143 4.336372 5.604434 31 H 1.091913 2.087245 2.722531 4.020123 5.042217 32 H 1.092050 2.087939 2.727612 4.039072 5.060449 6 7 8 9 10 6 C 0.000000 7 N 1.433567 0.000000 8 C 2.477253 1.298042 0.000000 9 C 3.093087 2.460716 1.463733 0.000000 10 C 4.231632 3.608607 2.498282 1.401583 0.000000 11 C 5.274814 4.837666 3.774717 2.439504 1.382844 12 C 5.417821 5.178864 4.259140 2.802091 2.386713 13 C 4.590589 4.465833 3.753943 2.417591 2.754688 14 C 3.351017 3.103783 2.482250 1.397823 2.398497 15 H 3.022625 2.930210 2.696615 2.151298 3.384893 16 H 5.146803 5.178676 4.617838 3.394308 3.837202 17 H 6.416668 6.247868 5.340864 3.884372 3.368871 18 H 6.181603 5.720156 4.628406 3.407893 2.132674 19 N 4.703419 3.927938 2.875694 2.468213 1.470018 20 O 5.879767 5.136070 4.073363 3.557884 2.312173 21 O 4.140522 3.258968 2.434258 2.688648 2.300365 22 H 3.386545 2.010097 1.082513 2.201393 2.884268 23 H 2.073961 1.017709 1.961618 3.334296 4.413813 24 C 1.390331 2.422932 3.605645 4.280985 5.524783 25 C 2.405540 3.700950 4.822109 5.274716 6.439222 26 H 3.379209 4.555686 5.714475 6.220787 7.439154 27 H 2.153325 2.637904 3.817748 4.684877 6.003701 28 H 2.160339 2.705010 2.913482 2.827365 3.297327 29 H 3.386251 4.604655 5.167573 4.986341 5.506899 30 H 5.992063 7.412503 8.398851 8.492867 9.405264 31 H 5.098827 6.434882 7.573680 7.957959 8.991689 32 H 5.106086 6.454418 7.452861 7.589802 8.671962 11 12 13 14 15 11 C 0.000000 12 C 1.390703 0.000000 13 C 2.411057 1.391223 0.000000 14 C 2.796866 2.415733 1.390249 0.000000 15 H 3.878554 3.393483 2.145529 1.081895 0.000000 16 H 3.391469 2.147893 1.082530 2.140915 2.461668 17 H 2.143372 1.082291 2.149893 3.395799 4.285635 18 H 1.081272 2.165872 3.402478 3.877697 4.959485 19 N 2.459168 3.730320 4.223405 3.739397 4.615272 20 O 2.735815 4.124515 4.928570 4.708459 5.664955 21 O 3.543327 4.678757 4.888076 4.079625 4.743664 22 H 4.182074 4.820089 4.455509 3.278694 3.515013 23 H 5.701534 6.102497 5.387885 4.008107 3.739615 24 C 6.507705 6.473007 5.457875 4.248720 3.603795 25 C 7.279197 7.123227 6.095799 5.072222 4.423116 26 H 8.266973 8.034138 6.926982 5.923427 5.158488 27 H 7.041113 6.995918 5.913555 4.641156 3.873069 28 H 4.158148 4.560935 4.233166 3.397343 3.698386 29 H 6.017009 6.042194 5.567407 5.016030 5.032923 30 H 9.917324 9.574159 8.678052 8.093332 7.570449 31 H 9.723792 9.518285 8.552817 7.715087 7.104147 32 H 9.220523 8.770951 7.701196 7.044142 6.353057 16 17 18 19 20 16 H 0.000000 17 H 2.477084 0.000000 18 H 4.300766 2.496901 0.000000 19 N 5.305873 4.599528 2.649747 0.000000 20 O 5.990868 4.787411 2.419924 1.212375 0.000000 21 O 5.946324 5.636507 3.866061 1.238353 2.175938 22 H 5.340332 5.878081 4.913096 2.917765 4.009089 23 H 6.077014 7.178315 6.543807 4.531653 5.707784 24 C 5.802744 7.427933 7.463863 6.064609 7.252346 25 C 6.297238 7.984122 8.213903 7.031106 8.173259 26 H 7.019968 8.870083 9.226987 8.056907 9.213920 27 H 6.221591 7.971424 8.024553 6.526634 7.736175 28 H 4.987582 5.470758 4.844639 3.591211 4.568495 29 H 5.956055 6.719983 6.662776 5.951261 6.794130 30 H 8.624195 10.164725 10.720551 10.030001 11.008223 31 H 8.622329 10.259326 10.579733 9.499635 10.561579 32 H 7.568018 9.408367 10.132415 9.437382 10.504123 21 22 23 24 25 21 O 0.000000 22 H 2.354490 0.000000 23 H 3.678383 2.189669 0.000000 24 C 5.465944 4.397860 2.639559 0.000000 25 C 6.499202 5.695625 3.982804 1.386732 0.000000 26 H 7.498832 6.527048 4.692400 2.133733 1.079972 27 H 5.868524 4.415660 2.517582 1.084192 2.139810 28 H 3.296277 3.847017 3.543836 3.404130 3.879801 29 H 5.732347 6.171923 5.324351 3.864898 3.397351 30 H 9.656684 9.371437 7.794611 5.281441 3.903729 31 H 8.944174 8.443429 6.620542 4.168360 2.844961 32 H 9.075692 8.401353 6.809203 4.175257 2.844865 26 27 28 29 30 26 H 0.000000 27 H 2.448130 0.000000 28 H 4.959557 4.302107 0.000000 29 H 4.297754 4.948995 2.473515 0.000000 30 H 3.645970 5.970981 6.469871 4.382872 0.000000 31 H 2.375618 4.695947 6.019665 4.427157 1.780424 32 H 2.365752 4.700510 6.053968 4.461692 1.780488 31 32 31 H 0.000000 32 H 1.793469 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.789420 0.690016 -0.540774 2 8 0 -4.505774 0.662298 -1.178319 3 6 0 -3.460736 0.122446 -0.540055 4 6 0 -2.250412 0.108779 -1.256191 5 6 0 -1.110361 -0.422051 -0.694832 6 6 0 -1.163806 -0.945848 0.600285 7 7 0 -0.009169 -1.544242 1.203488 8 6 0 1.236577 -1.181497 1.165455 9 6 0 1.738855 0.116731 0.712869 10 6 0 2.835739 0.212069 -0.154419 11 6 0 3.426646 1.421802 -0.470063 12 6 0 2.915164 2.584200 0.096745 13 6 0 1.824698 2.520299 0.958315 14 6 0 1.234533 1.298852 1.262560 15 1 0 0.401209 1.259036 1.951388 16 1 0 1.431014 3.426216 1.401257 17 1 0 3.364536 3.539160 -0.142984 18 1 0 4.260292 1.441287 -1.158397 19 7 0 3.324303 -1.012310 -0.804923 20 8 0 4.343344 -0.958391 -1.459522 21 8 0 2.636352 -2.028225 -0.637126 22 1 0 1.930479 -1.886818 1.604608 23 1 0 -0.190950 -2.423593 1.682477 24 6 0 -2.359771 -0.966197 1.308999 25 6 0 -3.507749 -0.425901 0.749310 26 1 0 -4.427633 -0.440148 1.314951 27 1 0 -2.400911 -1.391118 2.305604 28 1 0 -0.193948 -0.460874 -1.268201 29 1 0 -2.242812 0.503064 -2.263819 30 1 0 -6.456260 1.164699 -1.254531 31 1 0 -6.138325 -0.322795 -0.329227 32 1 0 -5.753752 1.280099 0.377432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7560607 0.1932796 0.1801734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1353.9372978284 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.76D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999766 0.019743 -0.003639 0.008009 Ang= 2.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.398879526 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0039 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 0.000051543 -0.000002445 -0.000120250 2 8 -0.000283418 -0.000031449 0.000141960 3 6 0.000458709 0.000044719 0.000055107 4 6 0.000233353 -0.000009067 0.000099349 5 6 -0.000313239 -0.000634122 -0.000412929 6 6 0.001196863 0.000035301 0.001680688 7 7 -0.000138846 -0.000559903 -0.000545834 8 6 -0.001219742 0.003011373 0.000099877 9 6 -0.000363878 -0.001581952 0.000217548 10 6 -0.000425984 0.000337807 -0.000187151 11 6 0.000038998 -0.000373337 -0.000119516 12 6 0.000011740 -0.000072198 0.000067362 13 6 -0.000178286 -0.000056830 0.000288548 14 6 0.000591280 0.000692432 0.000187850 15 1 -0.000026774 0.000127422 -0.000257493 16 1 -0.000066704 0.000084161 -0.000069192 17 1 0.000085142 -0.000000478 0.000009501 18 1 -0.000043884 0.000014102 -0.000011619 19 7 -0.000107247 -0.001848136 -0.000111308 20 8 0.000159331 0.001210089 -0.000831524 21 8 0.000346119 0.000763260 0.000668081 22 1 0.000756375 -0.000852539 -0.000104658 23 1 -0.000353408 -0.000731872 -0.000179786 24 6 -0.000654305 0.000354741 -0.000551991 25 6 0.000235796 0.000031766 0.000048355 26 1 0.000053472 0.000026640 -0.000002935 27 1 0.000050826 -0.000012953 -0.000068267 28 1 -0.000129353 0.000052847 -0.000028538 29 1 0.000027044 -0.000029815 0.000063025 30 1 0.000009646 0.000001911 0.000008862 31 1 0.000002321 -0.000006083 -0.000018359 32 1 -0.000003490 0.000014609 -0.000014764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011373 RMS 0.000563858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567010 RMS 0.000329664 Search for a local minimum. Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.68D-04 DEPred=-2.61D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 3.5676D-01 4.9423D-01 Trust test= 1.03D+00 RLast= 1.65D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00498 0.01058 0.01262 0.01432 0.01752 Eigenvalues --- 0.01768 0.01958 0.02109 0.02140 0.02152 Eigenvalues --- 0.02161 0.02164 0.02169 0.02177 0.02187 Eigenvalues --- 0.02200 0.02209 0.02218 0.02234 0.02237 Eigenvalues --- 0.02240 0.02248 0.02272 0.02549 0.02846 Eigenvalues --- 0.03827 0.10155 0.10758 0.11864 0.14453 Eigenvalues --- 0.15940 0.15986 0.15993 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16054 0.20875 0.21994 0.22026 Eigenvalues --- 0.22520 0.22850 0.23505 0.23893 0.24445 Eigenvalues --- 0.24561 0.24948 0.24986 0.25029 0.25384 Eigenvalues --- 0.28327 0.32721 0.34268 0.34310 0.34415 Eigenvalues --- 0.35037 0.35070 0.35596 0.35611 0.35627 Eigenvalues --- 0.35638 0.35689 0.35795 0.35878 0.35946 Eigenvalues --- 0.37309 0.39652 0.41424 0.42232 0.42614 Eigenvalues --- 0.42787 0.43417 0.44627 0.45692 0.46277 Eigenvalues --- 0.46571 0.46847 0.47299 0.47655 0.48333 Eigenvalues --- 0.48909 0.50689 0.74642 0.89282 0.93331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.53307812D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77648 -0.77648 Iteration 1 RMS(Cart)= 0.05169127 RMS(Int)= 0.00074582 Iteration 2 RMS(Cart)= 0.00107014 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00014 0.00115 0.00117 0.00231 2.71127 R2 2.05229 -0.00001 -0.00010 -0.00014 -0.00023 2.05205 R3 2.06342 -0.00000 -0.00019 -0.00015 -0.00034 2.06307 R4 2.06368 -0.00001 -0.00019 -0.00018 -0.00037 2.06330 R5 2.52893 0.00020 -0.00051 -0.00126 -0.00177 2.52716 R6 2.65768 -0.00001 0.00064 0.00044 0.00107 2.65876 R7 2.64923 -0.00015 -0.00029 0.00012 -0.00017 2.64906 R8 2.60249 -0.00035 -0.00022 -0.00079 -0.00101 2.60148 R9 2.04478 0.00000 0.00021 -0.00005 0.00016 2.04494 R10 2.64193 0.00003 0.00059 -0.00028 0.00032 2.64225 R11 2.04412 -0.00002 -0.00046 -0.00018 -0.00064 2.04347 R12 2.70905 -0.00126 -0.00090 -0.00183 -0.00274 2.70631 R13 2.62735 0.00057 0.00012 0.00077 0.00089 2.62824 R14 2.45294 -0.00102 0.00000 -0.00000 0.00000 2.45295 R15 1.92319 -0.00068 0.00240 -0.00436 -0.00196 1.92123 R16 2.76605 0.00050 0.00006 0.00055 0.00061 2.76667 R17 2.04565 0.00039 -0.00032 0.00077 0.00045 2.04610 R18 2.64861 -0.00056 -0.00184 0.00000 -0.00183 2.64677 R19 2.64150 -0.00077 0.00015 -0.00232 -0.00217 2.63933 R20 2.61320 0.00023 -0.00044 0.00028 -0.00017 2.61303 R21 2.77793 -0.00001 -0.00366 0.00063 -0.00303 2.77490 R22 2.62805 -0.00004 0.00085 0.00001 0.00086 2.62891 R23 2.04331 -0.00000 -0.00032 0.00015 -0.00016 2.04314 R24 2.62903 0.00004 -0.00022 -0.00013 -0.00035 2.62868 R25 2.04523 -0.00003 0.00005 -0.00010 -0.00005 2.04518 R26 2.62719 0.00022 0.00041 0.00081 0.00121 2.62840 R27 2.04568 -0.00001 0.00015 -0.00007 0.00007 2.04576 R28 2.04449 0.00025 -0.00035 0.00085 0.00050 2.04499 R29 2.29106 -0.00099 -0.00114 -0.00212 -0.00326 2.28780 R30 2.34015 0.00044 0.00009 0.00166 0.00175 2.34190 R31 2.62054 -0.00044 0.00051 -0.00108 -0.00057 2.61998 R32 2.04883 0.00007 -0.00031 0.00023 -0.00008 2.04875 R33 2.04085 0.00001 0.00023 -0.00004 0.00020 2.04105 A1 1.84002 -0.00002 -0.00078 -0.00039 -0.00117 1.83885 A2 1.93302 0.00002 -0.00063 -0.00032 -0.00094 1.93208 A3 1.93386 0.00003 -0.00075 -0.00025 -0.00100 1.93286 A4 1.91405 -0.00001 0.00075 0.00023 0.00098 1.91503 A5 1.91397 -0.00001 0.00082 0.00023 0.00105 1.91502 A6 1.92702 -0.00002 0.00056 0.00046 0.00102 1.92804 A7 2.08856 -0.00012 0.00005 0.00011 0.00016 2.08873 A8 2.01872 -0.00012 0.00064 -0.00036 0.00029 2.01901 A9 2.17760 0.00003 0.00057 0.00023 0.00081 2.17841 A10 2.08677 0.00009 -0.00123 0.00014 -0.00109 2.08568 A11 2.10435 0.00010 0.00066 0.00043 0.00109 2.10544 A12 2.06768 0.00002 -0.00106 0.00002 -0.00103 2.06664 A13 2.11089 -0.00012 0.00038 -0.00045 -0.00008 2.11081 A14 2.08331 0.00002 0.00080 -0.00059 0.00021 2.08353 A15 2.09335 -0.00015 -0.00121 -0.00066 -0.00187 2.09148 A16 2.10595 0.00012 0.00036 0.00122 0.00158 2.10753 A17 2.11226 0.00052 0.00512 0.00111 0.00622 2.11848 A18 2.10666 -0.00030 -0.00167 0.00027 -0.00140 2.10525 A19 2.06262 -0.00022 -0.00335 -0.00111 -0.00447 2.05816 A20 2.27051 -0.00042 0.00462 -0.00063 0.00398 2.27449 A21 1.99856 0.00012 -0.00335 -0.00048 -0.00384 1.99473 A22 2.01161 0.00031 -0.00164 0.00141 -0.00023 2.01138 A23 2.19721 -0.00083 0.00472 -0.00791 -0.00336 2.19385 A24 2.00558 0.00087 -0.00292 0.00330 0.00021 2.00580 A25 2.07529 -0.00010 -0.00185 0.00144 -0.00058 2.07471 A26 2.11789 -0.00015 -0.00390 0.00082 -0.00308 2.11481 A27 2.09979 -0.00027 0.00460 -0.00193 0.00265 2.10245 A28 2.05802 0.00044 -0.00125 0.00218 0.00093 2.05894 A29 2.13550 -0.00007 0.00185 -0.00088 0.00096 2.13646 A30 2.06834 -0.00065 -0.00580 -0.00075 -0.00656 2.06178 A31 2.07786 0.00073 0.00360 0.00210 0.00569 2.08355 A32 2.07260 -0.00011 -0.00073 -0.00040 -0.00113 2.07147 A33 2.08349 0.00006 0.00054 0.00052 0.00106 2.08455 A34 2.12699 0.00005 0.00015 -0.00011 0.00003 2.12702 A35 2.09704 -0.00011 -0.00039 0.00005 -0.00034 2.09670 A36 2.08807 0.00005 0.00026 -0.00008 0.00017 2.08825 A37 2.09803 0.00006 0.00012 0.00004 0.00015 2.09818 A38 2.10437 0.00006 -0.00011 0.00074 0.00062 2.10499 A39 2.09441 0.00005 0.00012 0.00009 0.00021 2.09462 A40 2.08440 -0.00011 -0.00001 -0.00082 -0.00083 2.08357 A41 2.09878 -0.00021 0.00060 -0.00167 -0.00108 2.09769 A42 2.09111 0.00003 0.00004 0.00047 0.00051 2.09161 A43 2.09282 0.00018 -0.00079 0.00142 0.00062 2.09345 A44 2.07286 0.00090 0.00038 0.00420 0.00457 2.07743 A45 2.02494 0.00067 -0.00803 0.00519 -0.00285 2.02210 A46 2.18535 -0.00157 0.00768 -0.00945 -0.00177 2.18358 A47 2.09516 0.00022 0.00097 0.00035 0.00132 2.09648 A48 2.10243 -0.00007 -0.00061 0.00052 -0.00009 2.10234 A49 2.08551 -0.00015 -0.00038 -0.00086 -0.00124 2.08427 A50 2.08959 -0.00014 0.00049 -0.00052 -0.00003 2.08956 A51 2.11231 0.00012 -0.00080 0.00049 -0.00031 2.11200 A52 2.08127 0.00001 0.00032 0.00003 0.00035 2.08161 D1 -3.13582 0.00000 0.00018 0.00016 0.00034 -3.13548 D2 -1.06674 -0.00000 0.00030 0.00004 0.00034 -1.06640 D3 1.07795 0.00001 0.00005 0.00024 0.00029 1.07824 D4 3.11421 0.00003 -0.00015 0.00140 0.00126 3.11547 D5 -0.01278 0.00000 0.00051 0.00022 0.00073 -0.01205 D6 3.14053 -0.00000 0.00053 -0.00015 0.00038 3.14091 D7 -0.02561 -0.00000 -0.00049 -0.00001 -0.00050 -0.02611 D8 -0.01484 0.00002 -0.00008 0.00097 0.00089 -0.01395 D9 3.10220 0.00002 -0.00110 0.00110 0.00001 3.10221 D10 3.13512 0.00003 0.00016 0.00146 0.00161 3.13673 D11 -0.00036 0.00001 -0.00055 0.00066 0.00011 -0.00026 D12 0.00866 0.00001 0.00082 0.00024 0.00106 0.00971 D13 -3.12683 -0.00001 0.00011 -0.00056 -0.00045 -3.12728 D14 -0.00376 -0.00001 -0.00011 -0.00008 -0.00018 -0.00395 D15 3.10185 -0.00002 -0.00174 -0.00095 -0.00267 3.09917 D16 -3.12020 -0.00001 0.00096 -0.00022 0.00074 -3.11946 D17 -0.01459 -0.00002 -0.00067 -0.00110 -0.00176 -0.01634 D18 3.10769 0.00004 0.00138 0.00301 0.00441 3.11210 D19 0.02886 -0.00004 -0.00048 -0.00205 -0.00253 0.02633 D20 0.00235 0.00006 0.00305 0.00393 0.00700 0.00934 D21 -3.07648 -0.00002 0.00119 -0.00113 0.00006 -3.07642 D22 0.70232 -0.00053 -0.02879 -0.03653 -0.06532 0.63699 D23 -2.35872 -0.00064 -0.02242 -0.04136 -0.06379 -2.42251 D24 -2.50050 -0.00045 -0.02693 -0.03155 -0.05847 -2.55897 D25 0.72165 -0.00056 -0.02056 -0.03638 -0.05694 0.66471 D26 -0.03515 0.00006 0.00123 0.00326 0.00448 -0.03067 D27 3.12045 0.00005 0.00299 0.00229 0.00527 3.12571 D28 -3.11572 -0.00004 -0.00088 -0.00174 -0.00259 -3.11832 D29 0.03987 -0.00006 0.00088 -0.00271 -0.00181 0.03806 D30 0.24358 0.00002 0.00896 0.00441 0.01337 0.25695 D31 -3.00832 -0.00066 0.00825 -0.02942 -0.02117 -3.02949 D32 -2.97906 0.00013 0.00249 0.00920 0.01169 -2.96737 D33 0.05223 -0.00055 0.00179 -0.02464 -0.02285 0.02938 D34 -2.34402 -0.00027 0.05076 -0.03090 0.01987 -2.32415 D35 0.93147 -0.00044 0.05583 -0.04055 0.01529 0.94676 D36 0.91187 0.00038 0.05153 0.00409 0.05561 0.96748 D37 -2.09582 0.00021 0.05660 -0.00557 0.05103 -2.04479 D38 -3.00483 -0.00011 0.00963 -0.00846 0.00116 -3.00368 D39 0.19593 -0.00025 0.01707 -0.01783 -0.00079 0.19514 D40 0.00596 0.00001 0.00509 0.00067 0.00576 0.01172 D41 -3.07646 -0.00014 0.01253 -0.00870 0.00382 -3.07265 D42 3.00035 0.00015 -0.01014 0.01071 0.00057 3.00092 D43 -0.10794 0.00002 -0.00426 0.00313 -0.00113 -0.10907 D44 -0.01185 0.00003 -0.00502 0.00147 -0.00356 -0.01541 D45 -3.12014 -0.00010 0.00085 -0.00611 -0.00525 -3.12540 D46 0.00284 -0.00000 -0.00143 -0.00085 -0.00228 0.00056 D47 -3.12326 -0.00002 0.00237 -0.00224 0.00013 -3.12313 D48 3.08496 0.00010 -0.00917 0.00847 -0.00072 3.08424 D49 -0.04115 0.00008 -0.00537 0.00709 0.00170 -0.03945 D50 -3.02697 -0.00012 -0.01587 -0.03290 -0.04877 -3.07574 D51 0.12220 -0.00017 -0.01877 -0.02494 -0.04370 0.07850 D52 0.17180 -0.00024 -0.00864 -0.04186 -0.05050 0.12129 D53 -2.96221 -0.00028 -0.01154 -0.03389 -0.04544 -3.00765 D54 -0.00584 -0.00003 -0.00234 -0.00108 -0.00342 -0.00926 D55 -3.13802 -0.00002 -0.00047 -0.00095 -0.00142 -3.13944 D56 3.11987 -0.00001 -0.00623 0.00035 -0.00589 3.11398 D57 -0.01232 -0.00000 -0.00436 0.00048 -0.00388 -0.01620 D58 -0.00007 0.00006 0.00234 0.00320 0.00555 0.00548 D59 3.13733 0.00008 0.00026 0.00422 0.00448 -3.14137 D60 3.13206 0.00005 0.00046 0.00308 0.00354 3.13560 D61 -0.01373 0.00007 -0.00162 0.00409 0.00247 -0.01126 D62 0.00914 -0.00007 0.00145 -0.00341 -0.00196 0.00718 D63 3.11740 0.00006 -0.00442 0.00416 -0.00026 3.11713 D64 -3.12828 -0.00008 0.00352 -0.00442 -0.00090 -3.12918 D65 -0.02002 0.00005 -0.00235 0.00315 0.00079 -0.01923 D66 0.01606 -0.00005 -0.00137 -0.00234 -0.00370 0.01236 D67 -3.13153 -0.00003 -0.00068 -0.00155 -0.00223 -3.13376 D68 -3.13940 -0.00003 -0.00312 -0.00137 -0.00447 3.13932 D69 -0.00380 -0.00001 -0.00243 -0.00058 -0.00300 -0.00680 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.218665 0.001800 NO RMS Displacement 0.051765 0.001200 NO Predicted change in Energy=-1.305264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028096 0.282433 -0.051921 2 8 0 0.005296 0.057679 1.364716 3 6 0 1.180820 0.016363 2.000996 4 6 0 1.114158 -0.176035 3.393137 5 6 0 2.263286 -0.235474 4.148864 6 6 0 3.505376 -0.107362 3.519725 7 7 0 4.726061 -0.126906 4.268398 8 6 0 5.056500 -0.815028 5.318262 9 6 0 4.342328 -1.985115 5.832378 10 6 0 4.037653 -2.107961 7.193919 11 6 0 3.509327 -3.266261 7.733574 12 6 0 3.273236 -4.348112 6.891446 13 6 0 3.556691 -4.250546 5.533092 14 6 0 4.083564 -3.077952 5.002050 15 1 0 4.321290 -3.021439 3.947838 16 1 0 3.372027 -5.093548 4.879485 17 1 0 2.858193 -5.261652 7.297006 18 1 0 3.276035 -3.302593 8.788665 19 7 0 4.225173 -0.932754 8.054132 20 8 0 4.033033 -1.039500 9.244663 21 8 0 4.562093 0.111059 7.477288 22 1 0 6.014335 -0.555267 5.751191 23 1 0 5.415692 0.554264 3.961738 24 6 0 3.585837 0.109760 2.148331 25 6 0 2.430608 0.165193 1.383760 26 1 0 2.509477 0.327212 0.318821 27 1 0 4.549913 0.223347 1.665585 28 1 0 2.195951 -0.344296 5.222624 29 1 0 0.139095 -0.251784 3.856311 30 1 0 -1.080585 0.277571 -0.319169 31 1 0 0.410396 1.251120 -0.299406 32 1 0 0.490581 -0.518319 -0.582876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434744 0.000000 3 C 2.397235 1.337316 0.000000 4 C 3.658328 2.323508 1.406953 0.000000 5 C 4.813029 3.596656 2.418365 1.376645 0.000000 6 C 5.039248 4.113619 2.779462 2.395551 1.398218 7 N 6.436980 5.545364 4.210745 3.716764 2.468062 8 C 7.476389 6.473546 5.168787 4.433563 3.083086 9 C 7.672506 6.553080 5.355421 4.432127 3.196542 10 C 8.645606 7.411444 6.296086 5.169633 3.990858 11 C 9.258538 7.993069 7.004285 5.841722 4.856793 12 C 8.975026 7.786858 6.880650 5.857133 5.045349 13 C 8.036850 6.967680 6.027186 5.210279 4.439571 14 C 7.330795 6.300369 5.196829 4.452762 3.481525 15 H 6.769845 5.897566 4.783407 4.323160 3.469495 16 H 8.048650 7.086862 6.260852 5.611518 5.036268 17 H 9.647501 8.463236 7.662816 6.644197 5.960469 18 H 10.095824 8.780899 7.840781 6.600060 5.653374 19 N 9.234450 7.970985 6.841737 5.654725 4.425644 20 O 10.230677 8.917400 7.856251 6.595889 5.453955 21 O 8.819762 7.624355 6.436750 5.352660 4.059927 22 H 8.419549 7.464945 6.144395 5.451235 4.091464 23 H 6.768912 6.021918 4.697658 4.399982 3.255205 24 C 4.234552 3.665657 2.411336 2.782161 2.422903 25 C 2.849588 2.427768 1.401821 2.426330 2.798987 26 H 2.564903 2.727171 2.166026 3.413443 3.878975 27 H 4.889936 4.557577 3.392069 3.866310 3.406736 28 H 5.758472 4.454661 3.396977 2.132044 1.081360 29 H 3.948116 2.514302 2.144595 1.082135 2.144305 30 H 1.085900 2.015678 3.250438 4.336343 5.604284 31 H 1.091731 2.087513 2.722136 4.020812 5.042843 32 H 1.091853 2.088155 2.727400 4.039145 5.060815 6 7 8 9 10 6 C 0.000000 7 N 1.432119 0.000000 8 C 2.478207 1.298043 0.000000 9 C 3.094319 2.458907 1.464056 0.000000 10 C 4.217276 3.599605 2.495560 1.400612 0.000000 11 C 5.266420 4.831504 3.773065 2.439216 1.382756 12 C 5.422762 5.177804 4.258828 2.801488 2.386230 13 C 4.606762 4.468924 3.754779 2.416398 2.753242 14 C 3.369865 3.108009 2.483429 1.396673 2.397348 15 H 3.056278 2.940224 2.699416 2.150791 3.384071 16 H 5.169988 5.184049 4.619059 3.392911 3.835803 17 H 6.422881 6.247160 5.340454 3.883747 3.368607 18 H 6.166347 5.711425 4.626201 3.407692 2.133172 19 N 4.664786 3.902828 2.861810 2.461175 1.468415 20 O 5.824278 5.106498 4.063803 3.554369 2.312397 21 O 4.102032 3.221877 2.400723 2.673569 2.297691 22 H 3.387467 2.010427 1.082751 2.201513 2.898206 23 H 2.069403 1.016673 1.960647 3.331644 4.408337 24 C 1.390805 2.418844 3.614768 4.304995 5.529954 25 C 2.406607 3.698048 4.830781 5.297990 6.442652 26 H 3.380304 4.551771 5.725945 6.253439 7.452004 27 H 2.153662 2.632174 3.831044 4.720441 6.021618 28 H 2.161157 2.712796 2.900600 2.769661 3.223102 29 H 3.386147 4.607132 5.160951 4.957463 5.457451 30 H 5.993022 7.411242 8.404654 8.507012 9.398596 31 H 5.100013 6.433409 7.577166 7.970701 8.977212 32 H 5.107760 6.451927 7.467201 7.625151 8.694092 11 12 13 14 15 11 C 0.000000 12 C 1.391158 0.000000 13 C 2.411054 1.391040 0.000000 14 C 2.797576 2.416558 1.390891 0.000000 15 H 3.879564 3.394599 2.146706 1.082160 0.000000 16 H 3.391703 2.147887 1.082568 2.141012 2.462256 17 H 2.143864 1.082264 2.149797 3.396601 4.286739 18 H 1.081186 2.166231 3.402373 3.878275 4.960364 19 N 2.461798 3.731313 4.220221 3.733247 4.607982 20 O 2.741555 4.130597 4.930870 4.707186 5.662820 21 O 3.546870 4.678521 4.879993 4.065167 4.725203 22 H 4.189796 4.816582 4.443272 3.263897 3.492919 23 H 5.697138 6.099721 5.386208 4.006221 3.739460 24 C 6.526739 6.516708 5.519939 4.307314 3.685583 25 C 7.297852 7.170393 6.163097 5.132472 4.505973 26 H 8.300078 8.101936 7.017203 6.000460 5.259837 27 H 7.076770 7.059586 5.996651 4.716785 3.973611 28 H 4.070344 4.469457 4.148107 3.329356 3.648183 29 H 5.956400 5.984545 5.521019 4.985857 5.016983 30 H 9.923341 9.609665 8.732532 8.139001 7.633549 31 H 9.723110 9.552779 8.613102 7.767783 7.182543 32 H 9.264306 8.847371 7.793306 7.117067 6.439512 16 17 18 19 20 16 H 0.000000 17 H 2.477234 0.000000 18 H 4.300979 2.497509 0.000000 19 N 5.302683 4.602308 2.656415 0.000000 20 O 5.993914 4.795851 2.429521 1.210651 0.000000 21 O 5.937404 5.639308 3.876425 1.239278 2.174236 22 H 5.323312 5.873741 4.926696 2.940601 4.045292 23 H 6.075904 7.175632 6.538555 4.514006 5.688684 24 C 5.880419 7.475988 7.472227 6.031093 7.202688 25 C 6.384412 8.037409 8.220274 6.994270 8.112511 26 H 7.136405 8.947182 9.246694 8.022852 9.157498 27 H 6.323444 8.041146 8.049428 6.500428 7.700933 28 H 4.904721 5.377919 4.757599 3.532911 4.476044 29 H 5.911126 6.658127 6.593629 5.897580 6.694593 30 H 8.700613 10.207991 10.712159 9.986397 10.924772 31 H 8.709017 10.301135 10.561308 9.439461 10.462298 32 H 7.685886 9.497228 10.165467 9.418963 10.459499 21 22 23 24 25 21 O 0.000000 22 H 2.352107 0.000000 23 H 3.644744 2.188967 0.000000 24 C 5.417644 4.395505 2.614268 0.000000 25 C 6.455792 5.695315 3.963341 1.386433 0.000000 26 H 7.450074 6.524832 4.665670 2.133762 1.080076 27 H 5.812801 4.409416 2.476166 1.084152 2.138752 28 H 3.299922 3.860563 3.572671 3.404297 3.879629 29 H 5.727656 6.180705 5.338848 3.863670 3.396824 30 H 9.625606 9.374474 7.784878 5.281308 3.903982 31 H 8.888943 8.442564 6.610290 4.168638 2.844915 32 H 9.052049 8.404381 6.786801 4.175475 2.845796 26 27 28 29 30 26 H 0.000000 27 H 2.447026 0.000000 28 H 4.959486 4.303009 0.000000 29 H 4.297415 4.947761 2.471037 0.000000 30 H 3.646648 5.970317 6.467911 4.382062 0.000000 31 H 2.375279 4.696073 6.018835 4.427449 1.780790 32 H 2.367261 4.699343 6.053297 4.461050 1.780883 31 32 31 H 0.000000 32 H 1.793795 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.792854 0.674980 -0.554332 2 8 0 -4.495403 0.699562 -1.166303 3 6 0 -3.454246 0.148472 -0.533290 4 6 0 -2.228985 0.190876 -1.223548 5 6 0 -1.090695 -0.346069 -0.665751 6 6 0 -1.159112 -0.933458 0.601257 7 7 0 -0.009883 -1.536547 1.206664 8 6 0 1.239768 -1.187445 1.169037 9 6 0 1.751210 0.110388 0.724609 10 6 0 2.830762 0.198655 -0.163360 11 6 0 3.436797 1.401569 -0.475983 12 6 0 2.955278 2.565337 0.114867 13 6 0 1.877610 2.508552 0.992590 14 6 0 1.273904 1.292552 1.295017 15 1 0 0.450805 1.257824 1.996710 16 1 0 1.504339 3.415395 1.451130 17 1 0 3.416740 3.515626 -0.120292 18 1 0 4.256185 1.416262 -1.181214 19 7 0 3.278731 -1.029093 -0.832840 20 8 0 4.253006 -0.985082 -1.550144 21 8 0 2.597829 -2.041770 -0.616816 22 1 0 1.923441 -1.888334 1.631309 23 1 0 -0.201367 -2.411361 1.687975 24 6 0 -2.368629 -1.006315 1.283972 25 6 0 -3.515756 -0.462117 0.727067 26 1 0 -4.446203 -0.520010 1.272484 27 1 0 -2.421365 -1.475478 2.259929 28 1 0 -0.164520 -0.341660 -1.223891 29 1 0 -2.209321 0.633353 -2.210889 30 1 0 -6.452887 1.171303 -1.259456 31 1 0 -6.126425 -0.352733 -0.398091 32 1 0 -5.785125 1.221745 0.390724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7513028 0.1940118 0.1810313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1355.1768621123 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.03D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.76D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.005487 -0.001249 0.002688 Ang= -0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.399033373 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0039 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 0.000054575 -0.000099415 0.000629855 2 8 -0.000758508 0.000067928 -0.000553126 3 6 0.001060617 -0.000049588 0.000581052 4 6 -0.000203126 0.000102390 -0.000247377 5 6 -0.000181112 -0.000075296 -0.000369472 6 6 0.001307556 -0.000233355 0.001437566 7 7 -0.001102931 -0.000228937 -0.000240469 8 6 0.000420352 0.001732788 -0.001590520 9 6 -0.000568798 -0.001706758 0.001067379 10 6 -0.000110881 0.000085261 -0.000458510 11 6 -0.000368608 -0.000674255 -0.000149674 12 6 -0.000060374 0.000348444 0.000451203 13 6 0.000097846 0.000089080 0.000008584 14 6 0.000565559 0.000284311 -0.000103306 15 1 -0.000035986 0.000061482 -0.000119284 16 1 -0.000043994 0.000049585 -0.000017400 17 1 0.000061046 0.000019946 0.000017909 18 1 0.000028903 -0.000008175 0.000115966 19 7 -0.000519723 -0.001266113 -0.001356922 20 8 0.000277091 0.000538862 0.000863524 21 8 0.000272605 0.001292060 0.001007371 22 1 0.000186529 -0.000499825 0.000186470 23 1 0.000121227 -0.000223601 -0.000343338 24 6 -0.000765084 0.000330955 -0.000418933 25 6 0.000090752 -0.000077855 -0.000145040 26 1 0.000097134 -0.000008238 0.000056107 27 1 0.000149682 0.000131048 -0.000035403 28 1 -0.000169650 0.000015300 -0.000053049 29 1 0.000084809 -0.000048300 0.000073168 30 1 -0.000013099 0.000015904 -0.000097154 31 1 0.000007868 0.000038570 -0.000099229 32 1 0.000017720 -0.000004204 -0.000097946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732788 RMS 0.000550176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828800 RMS 0.000364779 Search for a local minimum. Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 DE= -1.54D-04 DEPred=-1.31D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 6.0000D-01 5.3884D-01 Trust test= 1.18D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00358 0.00977 0.01230 0.01432 0.01759 Eigenvalues --- 0.01767 0.01970 0.02109 0.02140 0.02152 Eigenvalues --- 0.02164 0.02167 0.02174 0.02187 0.02190 Eigenvalues --- 0.02200 0.02214 0.02218 0.02237 0.02239 Eigenvalues --- 0.02240 0.02256 0.02327 0.02553 0.02875 Eigenvalues --- 0.03802 0.10165 0.10768 0.11608 0.14806 Eigenvalues --- 0.15889 0.15986 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16017 0.16081 0.20884 0.21974 0.22026 Eigenvalues --- 0.22560 0.22769 0.23329 0.24111 0.24358 Eigenvalues --- 0.24676 0.24955 0.24993 0.25065 0.25905 Eigenvalues --- 0.28695 0.32562 0.34271 0.34311 0.34590 Eigenvalues --- 0.35046 0.35114 0.35604 0.35612 0.35626 Eigenvalues --- 0.35639 0.35689 0.35826 0.35879 0.35946 Eigenvalues --- 0.39109 0.39946 0.42000 0.42229 0.42651 Eigenvalues --- 0.42833 0.43597 0.45131 0.45706 0.46255 Eigenvalues --- 0.46559 0.46974 0.47394 0.47622 0.48692 Eigenvalues --- 0.50203 0.56163 0.74699 0.88777 0.94776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.15565503D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50392 -0.27721 -0.22671 Iteration 1 RMS(Cart)= 0.04378653 RMS(Int)= 0.00039915 Iteration 2 RMS(Cart)= 0.00068327 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71127 -0.00034 0.00150 -0.00094 0.00056 2.71184 R2 2.05205 0.00004 -0.00015 0.00012 -0.00003 2.05203 R3 2.06307 0.00006 -0.00023 0.00018 -0.00005 2.06303 R4 2.06330 0.00006 -0.00024 0.00018 -0.00006 2.06324 R5 2.52716 0.00071 -0.00104 0.00128 0.00023 2.52739 R6 2.65876 -0.00026 0.00073 -0.00061 0.00012 2.65888 R7 2.64906 -0.00016 -0.00017 -0.00023 -0.00041 2.64865 R8 2.60148 -0.00006 -0.00057 0.00011 -0.00046 2.60102 R9 2.04494 -0.00004 0.00014 -0.00014 0.00000 2.04494 R10 2.64225 0.00015 0.00033 0.00034 0.00067 2.64292 R11 2.04347 -0.00004 -0.00046 -0.00013 -0.00059 2.04289 R12 2.70631 -0.00101 -0.00164 -0.00172 -0.00337 2.70295 R13 2.62824 0.00049 0.00049 0.00075 0.00123 2.62947 R14 2.45295 -0.00020 0.00000 -0.00000 0.00000 2.45295 R15 1.92123 0.00004 -0.00028 0.00084 0.00056 1.92179 R16 2.76667 0.00137 0.00033 0.00417 0.00449 2.77116 R17 2.04610 0.00012 0.00013 0.00034 0.00047 2.04658 R18 2.64677 0.00041 -0.00146 0.00088 -0.00058 2.64619 R19 2.63933 -0.00037 -0.00105 -0.00059 -0.00165 2.63768 R20 2.61303 0.00045 -0.00021 0.00092 0.00071 2.61374 R21 2.77490 0.00076 -0.00260 0.00203 -0.00057 2.77433 R22 2.62891 -0.00055 0.00068 -0.00119 -0.00051 2.62839 R23 2.04314 0.00011 -0.00017 0.00034 0.00017 2.04331 R24 2.62868 0.00013 -0.00024 0.00025 0.00001 2.62869 R25 2.04518 -0.00003 -0.00001 -0.00008 -0.00009 2.04509 R26 2.62840 -0.00003 0.00073 -0.00003 0.00070 2.62910 R27 2.04576 -0.00002 0.00008 -0.00006 0.00002 2.04578 R28 2.04499 0.00011 0.00015 0.00021 0.00036 2.04535 R29 2.28780 0.00076 -0.00197 0.00125 -0.00073 2.28707 R30 2.34190 0.00069 0.00091 0.00074 0.00164 2.34354 R31 2.61998 -0.00036 -0.00014 -0.00059 -0.00072 2.61925 R32 2.04875 0.00016 -0.00013 0.00043 0.00030 2.04905 R33 2.04105 -0.00005 0.00017 -0.00017 0.00000 2.04105 A1 1.83885 0.00011 -0.00082 0.00075 -0.00007 1.83878 A2 1.93208 0.00009 -0.00066 0.00053 -0.00012 1.93196 A3 1.93286 0.00008 -0.00072 0.00044 -0.00028 1.93258 A4 1.91503 -0.00009 0.00072 -0.00057 0.00014 1.91517 A5 1.91502 -0.00008 0.00077 -0.00054 0.00023 1.91525 A6 1.92804 -0.00010 0.00068 -0.00058 0.00010 1.92814 A7 2.08873 -0.00019 0.00010 -0.00061 -0.00052 2.08821 A8 2.01901 -0.00016 0.00033 -0.00048 -0.00014 2.01887 A9 2.17841 -0.00001 0.00057 -0.00005 0.00053 2.17894 A10 2.08568 0.00017 -0.00091 0.00051 -0.00040 2.08528 A11 2.10544 0.00003 0.00074 -0.00010 0.00065 2.10609 A12 2.06664 0.00010 -0.00083 0.00066 -0.00017 2.06648 A13 2.11081 -0.00012 0.00007 -0.00054 -0.00047 2.11035 A14 2.08353 0.00009 0.00034 0.00033 0.00067 2.08420 A15 2.09148 -0.00022 -0.00130 -0.00099 -0.00229 2.08919 A16 2.10753 0.00013 0.00090 0.00069 0.00159 2.10912 A17 2.11848 0.00080 0.00463 0.00238 0.00701 2.12549 A18 2.10525 -0.00043 -0.00119 -0.00122 -0.00242 2.10283 A19 2.05816 -0.00037 -0.00323 -0.00133 -0.00456 2.05360 A20 2.27449 0.00046 0.00335 0.00207 0.00542 2.27991 A21 1.99473 -0.00032 -0.00291 -0.00143 -0.00434 1.99038 A22 2.01138 -0.00013 -0.00060 -0.00037 -0.00097 2.01041 A23 2.19385 0.00019 -0.00031 0.00150 0.00108 2.19493 A24 2.00580 0.00039 -0.00074 0.00202 0.00117 2.00696 A25 2.07471 -0.00059 -0.00083 -0.00276 -0.00369 2.07102 A26 2.11481 0.00094 -0.00269 0.00351 0.00082 2.11563 A27 2.10245 -0.00110 0.00268 -0.00410 -0.00141 2.10103 A28 2.05894 0.00016 0.00010 0.00054 0.00064 2.05958 A29 2.13646 -0.00031 0.00102 -0.00075 0.00026 2.13672 A30 2.06178 0.00125 -0.00500 0.00449 -0.00051 2.06127 A31 2.08355 -0.00094 0.00392 -0.00345 0.00046 2.08401 A32 2.07147 0.00010 -0.00078 0.00029 -0.00050 2.07097 A33 2.08455 -0.00006 0.00069 -0.00018 0.00051 2.08505 A34 2.12702 -0.00003 0.00006 -0.00004 0.00002 2.12704 A35 2.09670 0.00002 -0.00029 0.00001 -0.00028 2.09642 A36 2.08825 -0.00003 0.00016 -0.00013 0.00003 2.08828 A37 2.09818 0.00001 0.00011 0.00015 0.00026 2.09844 A38 2.10499 0.00011 0.00028 0.00040 0.00068 2.10567 A39 2.09462 -0.00003 0.00014 -0.00015 -0.00001 2.09461 A40 2.08357 -0.00008 -0.00042 -0.00024 -0.00067 2.08290 A41 2.09769 -0.00008 -0.00037 -0.00041 -0.00079 2.09690 A42 2.09161 0.00001 0.00027 0.00003 0.00030 2.09191 A43 2.09345 0.00007 0.00008 0.00050 0.00058 2.09403 A44 2.07743 -0.00012 0.00241 -0.00109 0.00132 2.07875 A45 2.02210 0.00183 -0.00378 0.00603 0.00224 2.02434 A46 2.18358 -0.00170 0.00135 -0.00491 -0.00356 2.18002 A47 2.09648 0.00030 0.00095 0.00102 0.00197 2.09845 A48 2.10234 -0.00017 -0.00023 -0.00068 -0.00091 2.10143 A49 2.08427 -0.00013 -0.00073 -0.00034 -0.00107 2.08320 A50 2.08956 -0.00015 0.00013 -0.00066 -0.00053 2.08903 A51 2.11200 0.00018 -0.00039 0.00093 0.00054 2.11253 A52 2.08161 -0.00003 0.00027 -0.00027 -0.00000 2.08161 D1 -3.13548 -0.00000 0.00022 -0.00040 -0.00018 -3.13566 D2 -1.06640 -0.00000 0.00026 -0.00038 -0.00012 -1.06652 D3 1.07824 -0.00001 0.00016 -0.00043 -0.00027 1.07797 D4 3.11547 -0.00001 0.00059 -0.00071 -0.00012 3.11535 D5 -0.01205 0.00001 0.00052 0.00044 0.00095 -0.01110 D6 3.14091 -0.00001 0.00035 -0.00032 0.00003 3.14094 D7 -0.02611 0.00002 -0.00040 0.00095 0.00055 -0.02556 D8 -0.01395 -0.00002 0.00043 -0.00140 -0.00098 -0.01493 D9 3.10221 0.00000 -0.00032 -0.00014 -0.00045 3.10176 D10 3.13673 -0.00002 0.00086 -0.00124 -0.00039 3.13635 D11 -0.00026 0.00001 -0.00011 0.00041 0.00031 0.00005 D12 0.00971 0.00000 0.00077 -0.00005 0.00072 0.01043 D13 -3.12728 0.00003 -0.00019 0.00160 0.00141 -3.12586 D14 -0.00395 -0.00001 -0.00012 -0.00026 -0.00038 -0.00433 D15 3.09917 0.00001 -0.00185 0.00071 -0.00113 3.09804 D16 -3.11946 -0.00004 0.00065 -0.00158 -0.00093 -3.12039 D17 -0.01634 -0.00002 -0.00108 -0.00060 -0.00168 -0.01802 D18 3.11210 -0.00001 0.00262 -0.00031 0.00233 3.11443 D19 0.02633 0.00005 -0.00141 0.00336 0.00195 0.02828 D20 0.00934 -0.00002 0.00442 -0.00125 0.00318 0.01252 D21 -3.07642 0.00004 0.00038 0.00242 0.00280 -3.07362 D22 0.63699 -0.00018 -0.04132 -0.00532 -0.04664 0.59035 D23 -2.42251 -0.00031 -0.03869 -0.00949 -0.04818 -2.47069 D24 -2.55897 -0.00024 -0.03733 -0.00890 -0.04622 -2.60519 D25 0.66471 -0.00037 -0.03469 -0.01307 -0.04776 0.61695 D26 -0.03067 -0.00007 0.00262 -0.00484 -0.00223 -0.03290 D27 3.12571 -0.00008 0.00353 -0.00486 -0.00133 3.12438 D28 -3.11832 -0.00005 -0.00157 -0.00141 -0.00295 -3.12127 D29 0.03806 -0.00006 -0.00065 -0.00142 -0.00206 0.03600 D30 0.25695 -0.00003 0.00935 -0.00556 0.00380 0.26075 D31 -3.02949 -0.00017 -0.00826 0.00038 -0.00789 -3.03738 D32 -2.96737 0.00009 0.00662 -0.00139 0.00523 -2.96214 D33 0.02938 -0.00005 -0.01099 0.00454 -0.00645 0.02292 D34 -2.32415 0.00008 0.02483 0.00197 0.02681 -2.29734 D35 0.94676 0.00006 0.02401 0.00235 0.02637 0.97313 D36 0.96748 0.00015 0.04307 -0.00455 0.03851 1.00599 D37 -2.04479 0.00013 0.04224 -0.00417 0.03806 -2.00673 D38 -3.00368 0.00004 0.00339 -0.00435 -0.00095 -3.00463 D39 0.19514 -0.00002 0.00459 -0.01000 -0.00542 0.18972 D40 0.01172 -0.00003 0.00439 -0.00506 -0.00067 0.01105 D41 -3.07265 -0.00009 0.00558 -0.01071 -0.00513 -3.07778 D42 3.00092 0.00012 -0.00268 0.00448 0.00181 3.00273 D43 -0.10907 0.00003 -0.00181 0.00016 -0.00165 -0.11072 D44 -0.01541 0.00004 -0.00326 0.00462 0.00136 -0.01405 D45 -3.12540 -0.00005 -0.00240 0.00029 -0.00210 -3.12750 D46 0.00056 0.00000 -0.00157 0.00198 0.00041 0.00097 D47 -3.12313 -0.00005 0.00076 -0.00190 -0.00114 -3.12427 D48 3.08424 0.00013 -0.00304 0.00795 0.00490 3.08914 D49 -0.03945 0.00008 -0.00071 0.00406 0.00335 -0.03611 D50 -3.07574 0.00029 -0.02921 0.01080 -0.01841 -3.09415 D51 0.07850 -0.00005 -0.02750 0.00886 -0.01864 0.05986 D52 0.12129 0.00022 -0.02797 0.00525 -0.02273 0.09856 D53 -3.00765 -0.00012 -0.02627 0.00331 -0.02296 -3.03061 D54 -0.00926 0.00002 -0.00241 0.00159 -0.00082 -0.01008 D55 -3.13944 -0.00002 -0.00085 -0.00175 -0.00260 3.14115 D56 3.11398 0.00008 -0.00479 0.00557 0.00078 3.11476 D57 -0.01620 0.00003 -0.00323 0.00223 -0.00100 -0.01720 D58 0.00548 -0.00001 0.00348 -0.00194 0.00154 0.00702 D59 -3.14137 0.00002 0.00234 -0.00026 0.00208 -3.13930 D60 3.13560 0.00003 0.00192 0.00141 0.00333 3.13893 D61 -0.01126 0.00007 0.00077 0.00309 0.00386 -0.00739 D62 0.00718 -0.00002 -0.00056 -0.00125 -0.00182 0.00536 D63 3.11713 0.00007 -0.00142 0.00307 0.00164 3.11878 D64 -3.12918 -0.00005 0.00057 -0.00292 -0.00235 -3.13153 D65 -0.01923 0.00004 -0.00029 0.00139 0.00111 -0.01812 D66 0.01236 0.00005 -0.00227 0.00315 0.00089 0.01325 D67 -3.13376 0.00002 -0.00132 0.00153 0.00021 -3.13355 D68 3.13932 0.00005 -0.00316 0.00316 0.00001 3.13932 D69 -0.00680 0.00003 -0.00222 0.00154 -0.00067 -0.00747 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.170695 0.001800 NO RMS Displacement 0.043918 0.001200 NO Predicted change in Energy=-5.797837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034654 0.326384 -0.050683 2 8 0 0.001458 0.057027 1.358392 3 6 0 1.177650 0.012542 1.993478 4 6 0 1.113765 -0.224915 3.378841 5 6 0 2.262935 -0.291819 4.133432 6 6 0 3.504232 -0.126481 3.510649 7 7 0 4.727937 -0.153719 4.250698 8 6 0 5.064378 -0.835286 5.302929 9 6 0 4.349679 -2.000505 5.833867 10 6 0 4.028462 -2.097366 7.193386 11 6 0 3.499137 -3.247480 7.750255 12 6 0 3.279932 -4.347206 6.927384 13 6 0 3.579850 -4.274815 5.570986 14 6 0 4.108305 -3.110461 5.022694 15 1 0 4.357472 -3.072992 3.970081 16 1 0 3.406573 -5.131088 4.931650 17 1 0 2.866770 -5.255468 7.346372 18 1 0 3.253563 -3.264291 8.803140 19 7 0 4.204654 -0.905448 8.032222 20 8 0 3.979987 -0.982356 9.218963 21 8 0 4.567968 0.124101 7.444008 22 1 0 6.031923 -0.584932 5.720147 23 1 0 5.420525 0.518826 3.930963 24 6 0 3.580002 0.137165 2.146500 25 6 0 2.425139 0.200044 1.382648 26 1 0 2.502573 0.398280 0.323747 27 1 0 4.542346 0.280919 1.668007 28 1 0 2.193995 -0.434624 5.202787 29 1 0 0.139831 -0.329902 3.838675 30 1 0 -1.086856 0.314660 -0.318789 31 1 0 0.389793 1.308741 -0.266651 32 1 0 0.496017 -0.449443 -0.606158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435043 0.000000 3 C 2.397243 1.337439 0.000000 4 C 3.658474 2.323561 1.407017 0.000000 5 C 4.813306 3.596780 2.418653 1.376400 0.000000 6 C 5.041020 4.115254 2.781029 2.396120 1.398575 7 N 6.435421 5.545219 4.210371 3.718526 2.471650 8 C 7.484034 6.479874 5.174740 4.436441 3.084017 9 C 7.698358 6.570414 5.372403 4.432946 3.188351 10 C 8.652168 7.409813 6.294274 5.152891 3.967417 11 C 9.279807 8.000591 7.011243 5.825390 4.831722 12 C 9.028972 7.820444 6.911615 5.854717 5.028579 13 C 8.114113 7.022514 6.078697 5.223865 4.434533 14 C 7.396971 6.350299 5.245764 4.471677 3.484382 15 H 6.856608 5.965971 4.851675 4.356919 3.485497 16 H 8.151668 7.160973 6.329130 5.633712 5.036227 17 H 9.710394 8.502267 7.697957 6.642349 5.943519 18 H 10.104231 8.776766 7.836998 6.575679 5.623442 19 N 9.209913 7.945642 6.817029 5.627671 4.398565 20 O 10.186093 8.871167 7.813485 6.549502 5.411814 21 O 8.797468 7.608695 6.419889 5.345925 4.055376 22 H 8.422371 7.470177 6.148903 5.458902 4.099860 23 H 6.756442 6.016450 4.691712 4.405243 3.266268 24 C 4.234283 3.665176 2.410445 2.780663 2.422104 25 C 2.849734 2.428018 1.401606 2.425917 2.799116 26 H 2.565714 2.728099 2.166153 3.413321 3.879093 27 H 4.889263 4.556935 3.391038 3.864970 3.406181 28 H 5.757166 4.452900 3.395965 2.130177 1.081049 29 H 3.948197 2.514094 2.144548 1.082136 2.143806 30 H 1.085886 2.015872 3.250515 4.336628 5.604569 31 H 1.091706 2.087667 2.721954 4.020677 5.042934 32 H 1.091821 2.088194 2.726933 4.038841 5.060687 6 7 8 9 10 6 C 0.000000 7 N 1.430338 0.000000 8 C 2.479663 1.298043 0.000000 9 C 3.102271 2.461732 1.466433 0.000000 10 C 4.209721 3.595336 2.497958 1.400305 0.000000 11 C 5.264496 4.829928 3.775985 2.439449 1.383131 12 C 5.434970 5.181380 4.261066 2.801275 2.385966 13 C 4.632427 4.477130 3.755800 2.415414 2.752220 14 C 3.399312 3.118052 2.483753 1.395802 2.396797 15 H 3.101778 2.956036 2.698802 2.150345 3.383754 16 H 5.203352 5.194603 4.619533 3.391753 3.834796 17 H 6.436275 6.250999 5.342579 3.883487 3.368463 18 H 6.157852 5.707378 4.629319 3.408109 2.133891 19 N 4.641336 3.890867 2.862357 2.460275 1.468114 20 O 5.791693 5.092124 4.066061 3.554178 2.312695 21 O 4.082356 3.209361 2.398137 2.674725 2.299737 22 H 3.388404 2.011369 1.083001 2.201529 2.910626 23 H 2.065251 1.016969 1.960294 3.333884 4.407460 24 C 1.391457 2.414543 3.621060 4.331132 5.537626 25 C 2.408204 3.695096 4.837984 5.325375 6.450845 26 H 3.381574 4.547295 5.733828 6.287081 7.466493 27 H 2.153831 2.625576 3.838111 4.753568 6.037395 28 H 2.162175 2.721441 2.899941 2.738105 3.176863 29 H 3.386469 4.609936 5.162423 4.949194 5.431341 30 H 5.994773 7.410224 8.412121 8.530597 9.403038 31 H 5.101724 6.431541 7.580819 7.990502 8.971824 32 H 5.108988 6.448693 7.479044 7.663577 8.719329 11 12 13 14 15 11 C 0.000000 12 C 1.390886 0.000000 13 C 2.410631 1.391045 0.000000 14 C 2.798115 2.417350 1.391261 0.000000 15 H 3.880323 3.395638 2.147550 1.082351 0.000000 16 H 3.391324 2.147897 1.082580 2.140946 2.462638 17 H 2.143601 1.082218 2.149921 3.397344 4.287743 18 H 1.081275 2.166070 3.402123 3.878919 4.961217 19 N 2.462189 3.731149 4.219087 3.732107 4.606799 20 O 2.742099 4.130814 4.930327 4.706800 5.662510 21 O 3.550176 4.681722 4.882114 4.066502 4.725873 22 H 4.198275 4.815141 4.432849 3.250392 3.472314 23 H 5.697700 6.102372 5.390431 4.010676 3.746034 24 C 6.547094 6.561743 5.585040 4.370203 3.772932 25 C 7.320199 7.221651 6.236978 5.200234 4.597987 26 H 8.332931 8.168962 7.108577 6.080275 5.365271 27 H 7.108561 7.118587 6.075719 4.789967 4.072155 28 H 4.013122 4.411551 4.099174 3.295014 3.627834 29 H 5.924328 5.961467 5.513345 4.988206 5.032922 30 H 9.941311 9.659651 8.805162 8.200769 7.714357 31 H 9.731287 9.596706 8.685077 7.831593 7.272686 32 H 9.310069 8.927317 7.893073 7.198168 6.537263 16 17 18 19 20 16 H 0.000000 17 H 2.477446 0.000000 18 H 4.300788 2.497312 0.000000 19 N 5.301558 4.602500 2.657636 0.000000 20 O 5.993482 4.796388 2.430602 1.210266 0.000000 21 O 5.939511 5.642993 3.880219 1.240147 2.172657 22 H 5.308647 5.871688 4.939949 2.964344 4.075549 23 H 6.081028 7.178382 6.538028 4.508573 5.682574 24 C 5.961680 7.525149 7.482467 6.009905 7.171684 25 C 6.479167 8.094668 8.231136 6.971773 8.076104 26 H 7.254234 9.023014 9.267066 8.001086 9.122159 27 H 6.421151 8.105737 8.070911 6.482649 7.676527 28 H 4.858048 5.318658 4.700238 3.502874 4.429385 29 H 5.909111 6.633351 6.553768 5.868549 6.642288 30 H 8.798534 10.267044 10.717169 9.961332 10.877678 31 H 8.808785 10.352892 10.553430 9.398249 10.397860 32 H 7.813863 9.589634 10.201093 9.411883 10.438153 21 22 23 24 25 21 O 0.000000 22 H 2.370144 0.000000 23 H 3.636502 2.189354 0.000000 24 C 5.388862 4.393665 2.591813 0.000000 25 C 6.429429 5.695523 3.945613 1.386049 0.000000 26 H 7.418837 6.522588 4.641226 2.133416 1.080077 27 H 5.778186 4.403224 2.439009 1.084310 2.137881 28 H 3.312249 3.875558 3.596818 3.404240 3.879393 29 H 5.728258 6.190454 5.349260 3.862173 3.396401 30 H 9.605955 9.378435 7.774837 5.280978 3.904118 31 H 8.849563 8.441645 6.599408 4.168131 2.844649 32 H 9.039629 8.407541 6.765632 4.175188 2.845820 26 27 28 29 30 26 H 0.000000 27 H 2.445707 0.000000 28 H 4.959232 4.303653 0.000000 29 H 4.297385 4.946417 2.468068 0.000000 30 H 3.647444 5.969625 6.466314 4.382321 0.000000 31 H 2.375152 4.694999 6.017409 4.427339 1.780845 32 H 2.368465 4.698727 6.052040 4.460684 1.780990 31 32 31 H 0.000000 32 H 1.793812 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.802154 0.660647 -0.568216 2 8 0 -4.496357 0.721570 -1.160271 3 6 0 -3.456550 0.167444 -0.527431 4 6 0 -2.222092 0.246975 -1.197866 5 6 0 -1.084006 -0.289053 -0.639376 6 6 0 -1.160320 -0.913390 0.609780 7 7 0 -0.016624 -1.515992 1.221906 8 6 0 1.236703 -1.180155 1.185837 9 6 0 1.765275 0.111042 0.734343 10 6 0 2.827827 0.182368 -0.174916 11 6 0 3.449831 1.375124 -0.496625 12 6 0 3.002065 2.545126 0.107663 13 6 0 1.941163 2.504624 1.006469 14 6 0 1.321659 1.298600 1.318444 15 1 0 0.510986 1.276543 2.035246 16 1 0 1.592630 3.416608 1.474219 17 1 0 3.477473 3.487314 -0.132052 18 1 0 4.255700 1.377187 -1.217545 19 7 0 3.242582 -1.052437 -0.852110 20 8 0 4.190533 -1.021628 -1.603896 21 8 0 2.563675 -2.060903 -0.607063 22 1 0 1.911601 -1.879036 1.664348 23 1 0 -0.218265 -2.383628 1.712592 24 6 0 -2.379998 -1.023920 1.270327 25 6 0 -3.527076 -0.480725 0.713296 26 1 0 -4.464180 -0.569054 1.243013 27 1 0 -2.440359 -1.522301 2.231421 28 1 0 -0.151935 -0.254985 -1.185955 29 1 0 -2.194667 0.718160 -2.171648 30 1 0 -6.459297 1.167545 -1.268476 31 1 0 -6.122497 -0.375864 -0.446368 32 1 0 -5.815668 1.179960 0.392099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7472104 0.1938368 0.1811255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1354.8647026398 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.03D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.68D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.000728 -0.001287 0.002847 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.399104590 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0039 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 0.000046940 -0.000151839 0.000710073 2 8 -0.000462107 0.000076995 -0.000562604 3 6 0.000701389 -0.000005861 0.000544705 4 6 -0.000231345 0.000097547 -0.000301195 5 6 -0.000017220 -0.000042807 -0.000107567 6 6 0.000962884 -0.000145426 0.000776085 7 7 -0.000956321 0.000078916 0.000046297 8 6 0.000461360 0.000665315 -0.001250950 9 6 -0.000207794 -0.000683609 0.001141432 10 6 0.000091349 0.000210165 -0.000437827 11 6 -0.000330345 -0.000515908 -0.000132078 12 6 0.000006396 0.000335597 0.000346805 13 6 0.000104246 0.000051340 -0.000166080 14 6 0.000145730 0.000044359 -0.000287295 15 1 -0.000013631 0.000002716 -0.000031266 16 1 0.000017620 -0.000002111 0.000016956 17 1 -0.000031069 0.000020212 -0.000021049 18 1 0.000063734 0.000041512 0.000060948 19 7 -0.000125489 0.000109785 -0.001428978 20 8 0.000058891 -0.000065189 0.001325099 21 8 0.000106450 0.000196772 0.000406043 22 1 -0.000067951 -0.000129636 0.000244100 23 1 -0.000063496 -0.000359527 -0.000116955 24 6 -0.000573390 0.000097593 -0.000402498 25 6 0.000132924 -0.000009111 -0.000183312 26 1 0.000076673 -0.000011022 0.000060707 27 1 0.000120086 0.000127866 -0.000022791 28 1 -0.000100774 -0.000079238 -0.000001482 29 1 0.000089616 -0.000015493 0.000070540 30 1 -0.000012599 0.000014940 -0.000098225 31 1 -0.000000948 0.000047622 -0.000091832 32 1 0.000008192 -0.000002477 -0.000105805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428978 RMS 0.000388497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292860 RMS 0.000218746 Search for a local minimum. Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 DE= -7.12D-05 DEPred=-5.80D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.0622D-01 3.7448D-01 Trust test= 1.23D+00 RLast= 1.25D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00291 0.00910 0.01220 0.01432 0.01761 Eigenvalues --- 0.01772 0.01970 0.02122 0.02144 0.02152 Eigenvalues --- 0.02164 0.02173 0.02176 0.02186 0.02188 Eigenvalues --- 0.02201 0.02213 0.02227 0.02236 0.02239 Eigenvalues --- 0.02242 0.02257 0.02441 0.02553 0.02997 Eigenvalues --- 0.03851 0.10168 0.10769 0.11963 0.14552 Eigenvalues --- 0.15885 0.15987 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16028 0.16065 0.20827 0.21907 0.22038 Eigenvalues --- 0.22541 0.22621 0.23406 0.24076 0.24334 Eigenvalues --- 0.24861 0.24950 0.25006 0.25066 0.25718 Eigenvalues --- 0.29204 0.32658 0.34276 0.34312 0.34491 Eigenvalues --- 0.35040 0.35098 0.35607 0.35612 0.35629 Eigenvalues --- 0.35641 0.35689 0.35830 0.35881 0.35946 Eigenvalues --- 0.38519 0.39885 0.41889 0.42320 0.42653 Eigenvalues --- 0.42857 0.43447 0.44786 0.45734 0.46291 Eigenvalues --- 0.46637 0.46982 0.47428 0.47661 0.48626 Eigenvalues --- 0.49901 0.51884 0.74701 0.90090 0.94977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-6.58042030D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73787 -0.65459 -0.17068 0.08740 Iteration 1 RMS(Cart)= 0.04055476 RMS(Int)= 0.00044235 Iteration 2 RMS(Cart)= 0.00073062 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71184 -0.00042 0.00048 -0.00096 -0.00048 2.71135 R2 2.05203 0.00004 -0.00003 0.00009 0.00006 2.05209 R3 2.06303 0.00006 -0.00004 0.00015 0.00011 2.06314 R4 2.06324 0.00006 -0.00005 0.00015 0.00010 2.06334 R5 2.52739 0.00044 0.00008 0.00060 0.00068 2.52807 R6 2.65888 -0.00022 0.00011 -0.00038 -0.00028 2.65860 R7 2.64865 -0.00005 -0.00028 -0.00007 -0.00036 2.64830 R8 2.60102 0.00000 -0.00040 0.00009 -0.00031 2.60071 R9 2.04494 -0.00005 -0.00001 -0.00010 -0.00011 2.04483 R10 2.64292 0.00006 0.00046 0.00013 0.00059 2.64351 R11 2.04289 0.00002 -0.00043 0.00008 -0.00036 2.04253 R12 2.70295 -0.00078 -0.00261 -0.00145 -0.00406 2.69889 R13 2.62947 0.00040 0.00097 0.00072 0.00169 2.63117 R14 2.45295 -0.00025 0.00000 -0.00044 -0.00043 2.45251 R15 1.92179 -0.00024 -0.00002 -0.00051 -0.00053 1.92126 R16 2.77116 0.00055 0.00336 0.00025 0.00361 2.77477 R17 2.04658 0.00000 0.00042 -0.00028 0.00014 2.04672 R18 2.64619 -0.00003 -0.00037 -0.00067 -0.00105 2.64515 R19 2.63768 0.00003 -0.00141 0.00068 -0.00073 2.63695 R20 2.61374 0.00028 0.00056 0.00029 0.00085 2.61459 R21 2.77433 0.00037 -0.00026 -0.00016 -0.00042 2.77391 R22 2.62839 -0.00035 -0.00040 -0.00037 -0.00077 2.62762 R23 2.04331 0.00004 0.00015 -0.00002 0.00012 2.04344 R24 2.62869 0.00016 0.00000 0.00032 0.00032 2.62902 R25 2.04509 -0.00001 -0.00008 0.00001 -0.00007 2.04503 R26 2.62910 -0.00011 0.00057 -0.00031 0.00026 2.62936 R27 2.04578 -0.00001 0.00001 0.00001 0.00002 2.04580 R28 2.04535 0.00003 0.00035 -0.00014 0.00020 2.04555 R29 2.28707 0.00129 -0.00068 0.00147 0.00079 2.28787 R30 2.34354 0.00000 0.00135 -0.00056 0.00079 2.34433 R31 2.61925 -0.00032 -0.00064 -0.00044 -0.00108 2.61818 R32 2.04905 0.00013 0.00025 0.00025 0.00050 2.04955 R33 2.04105 -0.00006 -0.00001 -0.00012 -0.00012 2.04092 A1 1.83878 0.00010 -0.00006 0.00048 0.00041 1.83920 A2 1.93196 0.00008 -0.00010 0.00041 0.00031 1.93227 A3 1.93258 0.00009 -0.00021 0.00053 0.00033 1.93291 A4 1.91517 -0.00009 0.00010 -0.00048 -0.00039 1.91478 A5 1.91525 -0.00009 0.00017 -0.00049 -0.00032 1.91492 A6 1.92814 -0.00009 0.00010 -0.00042 -0.00032 1.92782 A7 2.08821 -0.00010 -0.00037 -0.00022 -0.00060 2.08761 A8 2.01887 -0.00014 -0.00015 -0.00031 -0.00047 2.01840 A9 2.17894 -0.00005 0.00039 -0.00018 0.00021 2.17914 A10 2.08528 0.00019 -0.00025 0.00051 0.00027 2.08555 A11 2.10609 0.00001 0.00049 0.00005 0.00054 2.10663 A12 2.06648 0.00010 -0.00009 0.00048 0.00039 2.06687 A13 2.11035 -0.00011 -0.00039 -0.00052 -0.00091 2.10944 A14 2.08420 -0.00002 0.00043 -0.00009 0.00034 2.08454 A15 2.08919 -0.00009 -0.00171 -0.00039 -0.00210 2.08708 A16 2.10912 0.00012 0.00126 0.00052 0.00179 2.11091 A17 2.12549 0.00035 0.00511 0.00100 0.00611 2.13160 A18 2.10283 -0.00019 -0.00172 -0.00045 -0.00217 2.10066 A19 2.05360 -0.00016 -0.00336 -0.00055 -0.00391 2.04968 A20 2.27991 0.00047 0.00381 0.00262 0.00642 2.28633 A21 1.99038 -0.00024 -0.00315 -0.00097 -0.00413 1.98626 A22 2.01041 -0.00022 -0.00055 -0.00134 -0.00190 2.00851 A23 2.19493 0.00005 -0.00002 0.00118 0.00113 2.19606 A24 2.00696 0.00024 0.00121 0.00077 0.00194 2.00890 A25 2.07102 -0.00028 -0.00256 -0.00074 -0.00334 2.06767 A26 2.11563 0.00047 0.00079 0.00068 0.00147 2.11710 A27 2.10103 -0.00066 -0.00134 -0.00095 -0.00230 2.09874 A28 2.05958 0.00019 0.00069 0.00051 0.00120 2.06078 A29 2.13672 -0.00022 0.00006 -0.00046 -0.00040 2.13632 A30 2.06127 0.00066 -0.00027 0.00107 0.00079 2.06205 A31 2.08401 -0.00044 0.00041 -0.00054 -0.00014 2.08387 A32 2.07097 0.00006 -0.00038 0.00012 -0.00026 2.07072 A33 2.08505 -0.00010 0.00040 -0.00061 -0.00021 2.08484 A34 2.12704 0.00004 -0.00000 0.00050 0.00049 2.12753 A35 2.09642 0.00008 -0.00019 0.00036 0.00017 2.09659 A36 2.08828 -0.00003 0.00001 -0.00000 0.00001 2.08829 A37 2.09844 -0.00005 0.00019 -0.00036 -0.00017 2.09828 A38 2.10567 -0.00001 0.00056 -0.00037 0.00020 2.10586 A39 2.09461 -0.00000 -0.00000 0.00002 0.00002 2.09463 A40 2.08290 0.00001 -0.00056 0.00035 -0.00021 2.08269 A41 2.09690 -0.00010 -0.00074 -0.00016 -0.00090 2.09600 A42 2.09191 0.00005 0.00026 0.00029 0.00054 2.09245 A43 2.09403 0.00005 0.00057 -0.00016 0.00041 2.09444 A44 2.07875 -0.00021 0.00131 -0.00134 -0.00003 2.07872 A45 2.02434 0.00063 0.00232 -0.00116 0.00116 2.02549 A46 2.18002 -0.00042 -0.00364 0.00255 -0.00109 2.17893 A47 2.09845 0.00017 0.00145 0.00062 0.00207 2.10052 A48 2.10143 -0.00010 -0.00061 -0.00046 -0.00107 2.10036 A49 2.08320 -0.00007 -0.00085 -0.00013 -0.00098 2.08222 A50 2.08903 -0.00016 -0.00045 -0.00062 -0.00107 2.08796 A51 2.11253 0.00016 0.00046 0.00063 0.00109 2.11363 A52 2.08161 -0.00000 -0.00001 -0.00002 -0.00003 2.08158 D1 -3.13566 -0.00001 -0.00013 -0.00056 -0.00069 -3.13635 D2 -1.06652 -0.00001 -0.00009 -0.00065 -0.00074 -1.06727 D3 1.07797 -0.00000 -0.00018 -0.00054 -0.00072 1.07726 D4 3.11535 0.00001 0.00003 0.00105 0.00109 3.11644 D5 -0.01110 -0.00000 0.00071 -0.00024 0.00047 -0.01063 D6 3.14094 -0.00002 -0.00001 -0.00125 -0.00126 3.13968 D7 -0.02556 -0.00000 0.00042 -0.00052 -0.00010 -0.02566 D8 -0.01493 -0.00001 -0.00064 -0.00004 -0.00068 -0.01561 D9 3.10176 0.00001 -0.00021 0.00070 0.00049 3.10224 D10 3.13635 0.00001 -0.00017 0.00100 0.00083 3.13718 D11 0.00005 0.00003 0.00030 0.00137 0.00166 0.00171 D12 0.01043 -0.00001 0.00053 -0.00033 0.00020 0.01064 D13 -3.12586 0.00001 0.00099 0.00004 0.00103 -3.12483 D14 -0.00433 0.00001 -0.00029 0.00078 0.00050 -0.00383 D15 3.09804 0.00004 -0.00086 0.00209 0.00123 3.09926 D16 -3.12039 -0.00002 -0.00073 0.00002 -0.00071 -3.12110 D17 -0.01802 0.00001 -0.00131 0.00132 0.00002 -0.01800 D18 3.11443 -0.00003 0.00193 -0.00126 0.00067 3.11510 D19 0.02828 -0.00000 0.00128 -0.00121 0.00008 0.02836 D20 0.01252 -0.00005 0.00258 -0.00256 0.00002 0.01254 D21 -3.07362 -0.00003 0.00193 -0.00251 -0.00057 -3.07420 D22 0.59035 -0.00011 -0.03662 -0.00851 -0.04513 0.54522 D23 -2.47069 -0.00026 -0.03834 -0.01335 -0.05169 -2.52238 D24 -2.60519 -0.00013 -0.03594 -0.00857 -0.04451 -2.64970 D25 0.61695 -0.00029 -0.03767 -0.01341 -0.05107 0.56588 D26 -0.03290 -0.00002 -0.00141 0.00084 -0.00057 -0.03347 D27 3.12438 -0.00006 -0.00088 -0.00140 -0.00229 3.12209 D28 -3.12127 -0.00001 -0.00230 0.00084 -0.00145 -3.12272 D29 0.03600 -0.00005 -0.00177 -0.00140 -0.00316 0.03284 D30 0.26075 -0.00021 0.00291 -0.00888 -0.00596 0.25479 D31 -3.03738 -0.00013 -0.00851 0.00023 -0.00829 -3.04567 D32 -2.96214 -0.00005 0.00455 -0.00398 0.00059 -2.96155 D33 0.02292 0.00003 -0.00687 0.00513 -0.00174 0.02118 D34 -2.29734 0.00002 0.01573 0.00032 0.01606 -2.28128 D35 0.97313 -0.00005 0.01444 -0.00196 0.01250 0.98563 D36 1.00599 -0.00011 0.02724 -0.00922 0.01801 1.02400 D37 -2.00673 -0.00018 0.02596 -0.01150 0.01445 -1.99227 D38 -3.00463 -0.00006 -0.00169 -0.00269 -0.00439 -3.00902 D39 0.18972 -0.00013 -0.00598 -0.00434 -0.01032 0.17940 D40 0.01105 -0.00006 -0.00059 -0.00057 -0.00116 0.00990 D41 -3.07778 -0.00013 -0.00488 -0.00221 -0.00709 -3.08486 D42 3.00273 0.00013 0.00252 0.00178 0.00430 3.00702 D43 -0.11072 0.00008 -0.00083 0.00285 0.00202 -0.10870 D44 -0.01405 0.00004 0.00127 -0.00045 0.00082 -0.01323 D45 -3.12750 -0.00001 -0.00209 0.00063 -0.00146 -3.12896 D46 0.00097 0.00002 0.00027 0.00016 0.00043 0.00141 D47 -3.12427 -0.00003 -0.00110 -0.00049 -0.00159 -3.12586 D48 3.08914 0.00012 0.00459 0.00187 0.00646 3.09560 D49 -0.03611 0.00007 0.00322 0.00122 0.00444 -0.03166 D50 -3.09415 0.00033 -0.01586 0.01690 0.00104 -3.09311 D51 0.05986 -0.00009 -0.01528 0.01307 -0.00221 0.05765 D52 0.09856 0.00025 -0.02000 0.01531 -0.00469 0.09387 D53 -3.03061 -0.00016 -0.01943 0.01148 -0.00795 -3.03856 D54 -0.01008 0.00004 -0.00063 0.00128 0.00065 -0.00943 D55 3.14115 0.00000 -0.00198 0.00106 -0.00092 3.14022 D56 3.11476 0.00009 0.00079 0.00193 0.00271 3.11747 D57 -0.01720 0.00005 -0.00057 0.00171 0.00114 -0.01606 D58 0.00702 -0.00005 0.00133 -0.00231 -0.00098 0.00605 D59 -3.13930 -0.00002 0.00188 -0.00198 -0.00010 -3.13940 D60 3.13893 -0.00002 0.00270 -0.00209 0.00061 3.13954 D61 -0.00739 0.00001 0.00324 -0.00176 0.00148 -0.00591 D62 0.00536 0.00001 -0.00167 0.00188 0.00021 0.00558 D63 3.11878 0.00006 0.00169 0.00081 0.00250 3.12127 D64 -3.13153 -0.00001 -0.00221 0.00155 -0.00065 -3.13219 D65 -0.01812 0.00004 0.00115 0.00048 0.00163 -0.01649 D66 0.01325 0.00002 0.00050 -0.00006 0.00044 0.01368 D67 -3.13355 0.00000 0.00005 -0.00042 -0.00037 -3.13392 D68 3.13932 0.00006 -0.00002 0.00215 0.00213 3.14145 D69 -0.00747 0.00004 -0.00047 0.00179 0.00132 -0.00615 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.194625 0.001800 NO RMS Displacement 0.040704 0.001200 NO Predicted change in Energy=-3.322593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035950 0.361676 -0.056465 2 8 0 0.000501 0.045732 1.342629 3 6 0 1.175802 0.002924 1.980230 4 6 0 1.112031 -0.283645 3.356129 5 6 0 2.259314 -0.355261 4.112855 6 6 0 3.500032 -0.144632 3.502002 7 7 0 4.723721 -0.173886 4.237838 8 6 0 5.067901 -0.849563 5.291081 9 6 0 4.353515 -2.009234 5.839583 10 6 0 4.029576 -2.087441 7.199087 11 6 0 3.496464 -3.229579 7.769709 12 6 0 3.277287 -4.338955 6.960591 13 6 0 3.581442 -4.284886 5.604107 14 6 0 4.113223 -3.128598 5.041797 15 1 0 4.363556 -3.104400 3.988960 16 1 0 3.408161 -5.149026 4.975432 17 1 0 2.862148 -5.241286 7.390214 18 1 0 3.250107 -3.232652 8.822607 19 7 0 4.213567 -0.887900 8.024888 20 8 0 3.987175 -0.950254 9.212583 21 8 0 4.588417 0.132649 7.427422 22 1 0 6.041699 -0.603941 5.696597 23 1 0 5.417287 0.491998 3.907359 24 6 0 3.573338 0.168435 2.147283 25 6 0 2.421048 0.235766 1.380964 26 1 0 2.498876 0.473073 0.330225 27 1 0 4.534231 0.349440 1.678008 28 1 0 2.186913 -0.537616 5.175759 29 1 0 0.139092 -0.423967 3.808443 30 1 0 -1.086644 0.337927 -0.329776 31 1 0 0.369188 1.359152 -0.237727 32 1 0 0.512322 -0.383953 -0.635792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434787 0.000000 3 C 2.396909 1.337797 0.000000 4 C 3.657881 2.323396 1.406871 0.000000 5 C 4.813051 3.596829 2.418757 1.376234 0.000000 6 C 5.042043 4.116533 2.782015 2.396487 1.398888 7 N 6.432910 5.544301 4.209013 3.719376 2.474231 8 C 7.490837 6.486167 5.180435 4.439956 3.085565 9 C 7.723470 6.587428 5.388993 4.433105 3.178505 10 C 8.670046 7.421723 6.304770 5.151124 3.957159 11 C 9.307205 8.016033 7.025142 5.817537 4.812986 12 C 9.072626 7.843743 6.933408 5.841748 5.001569 13 C 8.168117 7.052488 6.107774 5.211653 4.406110 14 C 7.442440 6.377672 5.273335 4.465690 3.462847 15 H 6.909037 5.996887 4.883875 4.350810 3.464239 16 H 8.218864 7.196869 6.363745 5.618389 5.004406 17 H 9.759364 8.527301 7.720973 6.626836 5.914198 18 H 10.126958 8.789642 7.847918 6.568896 5.607390 19 N 9.215644 7.954507 6.823451 5.637549 4.405317 20 O 10.189305 8.878160 7.817883 6.558115 5.417264 21 O 8.800328 7.621104 6.429204 5.369728 4.080334 22 H 8.424247 7.474970 6.152773 5.466443 4.108103 23 H 6.742899 6.009873 4.684359 4.409161 3.276106 24 C 4.233297 3.664381 2.409041 2.779157 2.421650 25 C 2.849367 2.428298 1.401418 2.425817 2.799768 26 H 2.566570 2.729370 2.166583 3.413511 3.879667 27 H 4.888262 4.556252 3.389758 3.863721 3.405926 28 H 5.755520 4.451244 3.394986 2.128597 1.080861 29 H 3.947834 2.513974 2.144614 1.082077 2.143065 30 H 1.085920 2.015987 3.250695 4.336637 5.604723 31 H 1.091765 2.087709 2.722006 4.020746 5.043744 32 H 1.091873 2.088240 2.726436 4.037963 5.059887 6 7 8 9 10 6 C 0.000000 7 N 1.428190 0.000000 8 C 2.481118 1.297813 0.000000 9 C 3.109575 2.463968 1.468345 0.000000 10 C 4.209912 3.593400 2.500189 1.399752 0.000000 11 C 5.265951 4.828823 3.778556 2.439092 1.383581 12 C 5.440938 5.182022 4.262560 2.800452 2.385820 13 C 4.644047 4.480157 3.756193 2.414568 2.752008 14 C 3.413359 3.122399 2.483455 1.395413 2.396853 15 H 3.121382 2.963034 2.697389 2.150417 3.383883 16 H 5.217605 5.198727 4.619497 3.390980 3.834593 17 H 6.442125 6.251517 5.344056 3.882628 3.368406 18 H 6.156880 5.705058 4.631972 3.407741 2.134221 19 N 4.638759 3.887392 2.864447 2.460190 1.467889 20 O 5.787666 5.088549 4.068942 3.554262 2.312825 21 O 4.082939 3.207135 2.399708 2.676579 2.300704 22 H 3.389289 2.012458 1.083077 2.201194 2.916657 23 H 2.060457 1.016687 1.958710 3.334855 4.406214 24 C 1.392353 2.410599 3.626776 4.357062 5.551383 25 C 2.409920 3.692134 4.844872 5.352918 6.468015 26 H 3.382904 4.542899 5.741023 6.320961 7.488694 27 H 2.154212 2.619639 3.844048 4.786930 6.056020 28 H 2.163373 2.728991 2.900121 2.701942 3.145032 29 H 3.386421 4.611479 5.164543 4.939631 5.422128 30 H 5.996081 7.408468 8.419180 8.553683 9.420292 31 H 5.103834 6.429841 7.584461 8.009655 8.976839 32 H 5.109308 6.444555 7.489854 7.702388 8.755471 11 12 13 14 15 11 C 0.000000 12 C 1.390477 0.000000 13 C 2.410545 1.391217 0.000000 14 C 2.798588 2.417752 1.391397 0.000000 15 H 3.880925 3.396278 2.148010 1.082459 0.000000 16 H 3.391173 2.148069 1.082588 2.140946 2.463007 17 H 2.143208 1.082181 2.149945 3.397602 4.288244 18 H 1.081340 2.166044 3.402311 3.879474 4.961891 19 N 2.462278 3.730835 4.218919 3.732242 4.606960 20 O 2.741898 4.130218 4.930059 4.707072 5.662883 21 O 3.551633 4.683187 4.883962 4.068506 4.727797 22 H 4.203568 4.815598 4.428404 3.243712 3.461861 23 H 5.697144 6.102454 5.391465 4.012013 3.748478 24 C 6.569938 6.600920 5.637531 4.420420 3.837664 25 C 7.347190 7.265911 6.294263 5.252057 4.661726 26 H 8.369632 8.229416 7.184981 6.146304 5.446254 27 H 7.141090 7.174026 6.148092 4.856858 4.159163 28 H 3.961082 4.338747 4.021222 3.231378 3.568564 29 H 5.902121 5.925490 5.475479 4.962852 5.006336 30 H 9.966627 9.698793 8.852819 8.240705 7.759238 31 H 9.744503 9.630226 8.735031 7.875981 7.330973 32 H 9.362433 8.999562 7.973275 7.261858 6.604632 16 17 18 19 20 16 H 0.000000 17 H 2.477461 0.000000 18 H 4.300956 2.497373 0.000000 19 N 5.301420 4.602295 2.657532 0.000000 20 O 5.993195 4.795797 2.429957 1.210686 0.000000 21 O 5.941494 5.644517 3.881091 1.240564 2.172780 22 H 5.302207 5.872210 4.947226 2.973825 4.086950 23 H 6.082641 7.178409 6.536769 4.506340 5.680732 24 C 6.025040 7.566981 7.498788 6.005995 7.165277 25 C 6.549091 8.142712 8.251989 6.972624 8.074259 26 H 7.349337 9.090066 9.296090 8.000016 9.117959 27 H 6.509545 8.165867 8.094792 6.474312 7.665396 28 H 4.774588 5.242544 4.657586 3.513910 4.439275 29 H 5.863008 6.591713 6.535209 5.881750 6.655031 30 H 8.857492 10.311102 10.738834 9.969720 10.883918 31 H 8.875178 10.390675 10.558125 9.386123 10.379381 32 H 7.910603 9.671202 10.250457 9.431891 10.458766 21 22 23 24 25 21 O 0.000000 22 H 2.377046 0.000000 23 H 3.634143 2.189142 0.000000 24 C 5.376944 4.391696 2.569574 0.000000 25 C 6.424000 5.695516 3.927567 1.385479 0.000000 26 H 7.406232 6.519931 4.616641 2.132832 1.080011 27 H 5.753755 4.396640 2.402107 1.084573 2.136984 28 H 3.359533 3.890379 3.619981 3.404754 3.879872 29 H 5.762232 6.199861 5.357996 3.860627 3.396355 30 H 9.613666 9.381767 7.763903 5.280150 3.903969 31 H 8.835197 8.440812 6.589158 4.168052 2.844694 32 H 9.049688 8.409610 6.742863 4.173783 2.845099 26 27 28 29 30 26 H 0.000000 27 H 2.444274 0.000000 28 H 4.959638 4.304769 0.000000 29 H 4.297821 4.945115 2.464962 0.000000 30 H 3.648263 5.968716 6.464802 4.382667 0.000000 31 H 2.375559 4.694374 6.017282 4.427635 1.780680 32 H 2.369405 4.697584 6.049958 4.460060 1.780857 31 32 31 H 0.000000 32 H 1.793701 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.817715 0.641670 -0.570321 2 8 0 -4.505647 0.752361 -1.140267 3 6 0 -3.464847 0.187300 -0.518060 4 6 0 -2.222969 0.320035 -1.165676 5 6 0 -1.082604 -0.219786 -0.615965 6 6 0 -1.163477 -0.902889 0.602114 7 7 0 -0.023052 -1.512588 1.208270 8 6 0 1.232652 -1.185860 1.180421 9 6 0 1.775364 0.104357 0.736752 10 6 0 2.830841 0.172725 -0.180090 11 6 0 3.461231 1.362735 -0.497551 12 6 0 3.029069 2.531309 0.119778 13 6 0 1.975688 2.492941 1.027743 14 6 0 1.347401 1.290117 1.335081 15 1 0 0.541270 1.269576 2.057196 16 1 0 1.639365 3.404181 1.505786 17 1 0 3.511439 3.471024 -0.115535 18 1 0 4.262375 1.362783 -1.223817 19 7 0 3.234406 -1.061427 -0.864709 20 8 0 4.177808 -1.032678 -1.622949 21 8 0 2.554566 -2.069141 -0.617065 22 1 0 1.901221 -1.889271 1.661341 23 1 0 -0.231854 -2.380388 1.695073 24 6 0 -2.391683 -1.065690 1.237450 25 6 0 -3.540958 -0.518764 0.690102 26 1 0 -4.483239 -0.649680 1.201365 27 1 0 -2.456699 -1.610957 2.172733 28 1 0 -0.145031 -0.141252 -1.147988 29 1 0 -2.190245 0.836638 -2.115908 30 1 0 -6.474672 1.169401 -1.255252 31 1 0 -6.121653 -0.404657 -0.501234 32 1 0 -5.853539 1.115162 0.412892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7484924 0.1932413 0.1804079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1354.2988302560 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.04D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.57D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005686 -0.000446 0.001327 Ang= -0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.399149375 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0039 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 -0.000000453 -0.000104357 0.000418993 2 8 -0.000029038 0.000096737 -0.000303690 3 6 0.000082696 -0.000072079 0.000183745 4 6 -0.000102190 0.000060194 -0.000148023 5 6 -0.000013839 0.000076640 0.000069782 6 6 0.000370207 0.000039074 0.000091160 7 7 -0.000647078 0.000017019 0.000112881 8 6 0.000273199 -0.000469824 -0.000273273 9 6 0.000164673 0.000325499 0.000418571 10 6 0.000189876 0.000052791 -0.000164621 11 6 -0.000190153 -0.000235462 -0.000090329 12 6 0.000016165 0.000170564 0.000191904 13 6 0.000079310 0.000071058 -0.000273996 14 6 -0.000120970 -0.000322207 -0.000142798 15 1 0.000020596 -0.000020696 0.000039004 16 1 0.000038075 -0.000032062 0.000044782 17 1 -0.000069454 0.000002792 -0.000026482 18 1 0.000059216 0.000030011 0.000004549 19 7 0.000278164 0.000829248 -0.000997577 20 8 -0.000050269 -0.000154292 0.000816388 21 8 -0.000202687 -0.000479340 0.000417844 22 1 -0.000169258 0.000194619 0.000086864 23 1 0.000053612 -0.000145714 -0.000108527 24 6 -0.000150430 0.000069428 -0.000120432 25 6 0.000088662 0.000013393 -0.000104360 26 1 0.000014985 -0.000014216 0.000033310 27 1 0.000038841 0.000051432 0.000007712 28 1 -0.000040647 -0.000087202 -0.000054768 29 1 0.000031601 0.000004220 0.000021620 30 1 -0.000007647 0.000007039 -0.000053466 31 1 -0.000006930 0.000027763 -0.000044647 32 1 0.000001167 -0.000002070 -0.000052122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997577 RMS 0.000232956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818412 RMS 0.000150945 Search for a local minimum. Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.48D-05 DEPred=-3.32D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 9.0622D-01 3.1436D-01 Trust test= 1.35D+00 RLast= 1.05D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00252 0.00790 0.01204 0.01432 0.01762 Eigenvalues --- 0.01767 0.01972 0.02123 0.02145 0.02152 Eigenvalues --- 0.02165 0.02169 0.02179 0.02184 0.02189 Eigenvalues --- 0.02201 0.02212 0.02229 0.02235 0.02239 Eigenvalues --- 0.02247 0.02256 0.02441 0.02546 0.02838 Eigenvalues --- 0.03731 0.10165 0.10766 0.11838 0.14738 Eigenvalues --- 0.15871 0.15987 0.15990 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16040 0.16109 0.20656 0.21660 0.22028 Eigenvalues --- 0.22380 0.22596 0.23281 0.24013 0.24386 Eigenvalues --- 0.24579 0.24955 0.25008 0.25044 0.25795 Eigenvalues --- 0.29496 0.33268 0.34256 0.34310 0.34996 Eigenvalues --- 0.35050 0.35240 0.35589 0.35611 0.35628 Eigenvalues --- 0.35638 0.35692 0.35846 0.35877 0.35956 Eigenvalues --- 0.38045 0.40089 0.41396 0.42302 0.42652 Eigenvalues --- 0.43029 0.43584 0.44454 0.45728 0.46316 Eigenvalues --- 0.46724 0.46990 0.47460 0.47749 0.48635 Eigenvalues --- 0.49792 0.51673 0.74742 0.92229 0.94269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.36392214D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02904 -1.11464 -0.00740 -0.00230 0.09531 Iteration 1 RMS(Cart)= 0.03659644 RMS(Int)= 0.00030796 Iteration 2 RMS(Cart)= 0.00051515 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71135 -0.00028 -0.00090 0.00010 -0.00080 2.71055 R2 2.05209 0.00002 0.00010 -0.00002 0.00008 2.05217 R3 2.06314 0.00003 0.00017 -0.00006 0.00012 2.06326 R4 2.06334 0.00003 0.00016 -0.00006 0.00010 2.06345 R5 2.52807 0.00005 0.00090 -0.00076 0.00015 2.52822 R6 2.65860 -0.00008 -0.00047 0.00027 -0.00020 2.65840 R7 2.64830 0.00002 -0.00028 0.00016 -0.00012 2.64818 R8 2.60071 0.00006 -0.00016 0.00017 0.00001 2.60071 R9 2.04483 -0.00002 -0.00016 0.00006 -0.00009 2.04473 R10 2.64351 0.00006 0.00045 0.00015 0.00060 2.64412 R11 2.04253 -0.00004 -0.00020 -0.00029 -0.00049 2.04205 R12 2.69889 -0.00021 -0.00352 0.00063 -0.00289 2.69599 R13 2.63117 0.00013 0.00154 -0.00033 0.00121 2.63237 R14 2.45251 0.00014 -0.00045 0.00059 0.00014 2.45265 R15 1.92126 -0.00002 -0.00071 0.00067 -0.00004 1.92122 R16 2.77477 -0.00020 0.00327 -0.00232 0.00094 2.77571 R17 2.04672 -0.00008 0.00010 -0.00031 -0.00021 2.04651 R18 2.64515 0.00004 -0.00063 0.00027 -0.00036 2.64479 R19 2.63695 0.00033 -0.00043 0.00090 0.00047 2.63742 R20 2.61459 0.00014 0.00088 -0.00004 0.00084 2.61543 R21 2.77391 0.00030 0.00034 0.00031 0.00065 2.77456 R22 2.62762 -0.00012 -0.00094 0.00028 -0.00065 2.62697 R23 2.04344 -0.00001 0.00017 -0.00016 0.00000 2.04344 R24 2.62902 0.00009 0.00039 -0.00010 0.00029 2.62931 R25 2.04503 0.00001 -0.00006 0.00010 0.00003 2.04506 R26 2.62936 -0.00018 0.00004 -0.00029 -0.00025 2.62911 R27 2.04580 -0.00001 -0.00001 0.00001 -0.00000 2.04579 R28 2.04555 -0.00003 0.00018 -0.00018 -0.00000 2.04555 R29 2.28787 0.00082 0.00132 -0.00022 0.00110 2.28897 R30 2.34433 -0.00066 0.00050 -0.00094 -0.00044 2.34388 R31 2.61818 -0.00010 -0.00106 0.00030 -0.00076 2.61742 R32 2.04955 0.00004 0.00053 -0.00020 0.00033 2.04988 R33 2.04092 -0.00003 -0.00017 0.00002 -0.00016 2.04077 A1 1.83920 0.00005 0.00064 -0.00017 0.00047 1.83967 A2 1.93227 0.00004 0.00050 -0.00015 0.00035 1.93262 A3 1.93291 0.00004 0.00054 -0.00022 0.00032 1.93323 A4 1.91478 -0.00005 -0.00059 0.00016 -0.00043 1.91435 A5 1.91492 -0.00005 -0.00055 0.00014 -0.00041 1.91451 A6 1.92782 -0.00004 -0.00051 0.00023 -0.00028 1.92754 A7 2.08761 0.00005 -0.00059 0.00066 0.00007 2.08768 A8 2.01840 -0.00003 -0.00057 0.00038 -0.00019 2.01821 A9 2.17914 -0.00003 0.00002 0.00009 0.00012 2.17926 A10 2.08555 0.00006 0.00056 -0.00049 0.00007 2.08562 A11 2.10663 0.00002 0.00032 0.00026 0.00058 2.10721 A12 2.06687 0.00002 0.00064 -0.00051 0.00013 2.06700 A13 2.10944 -0.00004 -0.00093 0.00026 -0.00068 2.10876 A14 2.08454 -0.00004 0.00017 -0.00009 0.00008 2.08462 A15 2.08708 -0.00003 -0.00164 0.00004 -0.00161 2.08548 A16 2.11091 0.00007 0.00151 0.00009 0.00160 2.11250 A17 2.13160 0.00026 0.00448 0.00106 0.00554 2.13714 A18 2.10066 -0.00006 -0.00169 0.00008 -0.00161 2.09905 A19 2.04968 -0.00020 -0.00281 -0.00120 -0.00401 2.04568 A20 2.28633 0.00077 0.00521 0.00380 0.00899 2.29532 A21 1.98626 -0.00038 -0.00311 -0.00207 -0.00520 1.98106 A22 2.00851 -0.00038 -0.00164 -0.00175 -0.00340 2.00511 A23 2.19606 0.00032 0.00080 0.00198 0.00281 2.19887 A24 2.00890 -0.00022 0.00224 -0.00316 -0.00090 2.00801 A25 2.06767 -0.00007 -0.00284 0.00147 -0.00135 2.06632 A26 2.11710 0.00017 0.00221 -0.00080 0.00141 2.11850 A27 2.09874 -0.00019 -0.00305 0.00110 -0.00196 2.09678 A28 2.06078 0.00002 0.00125 -0.00059 0.00066 2.06144 A29 2.13632 -0.00017 -0.00075 -0.00020 -0.00095 2.13537 A30 2.06205 0.00043 0.00218 0.00005 0.00222 2.06428 A31 2.08387 -0.00026 -0.00115 0.00001 -0.00115 2.08272 A32 2.07072 0.00011 -0.00003 0.00049 0.00046 2.07118 A33 2.08484 -0.00010 -0.00042 -0.00025 -0.00068 2.08417 A34 2.12753 -0.00001 0.00048 -0.00025 0.00023 2.12776 A35 2.09659 0.00007 0.00028 -0.00003 0.00025 2.09684 A36 2.08829 -0.00001 -0.00004 0.00015 0.00011 2.08839 A37 2.09828 -0.00005 -0.00022 -0.00012 -0.00035 2.09793 A38 2.10586 -0.00007 0.00010 -0.00042 -0.00032 2.10555 A39 2.09463 -0.00001 -0.00002 -0.00011 -0.00013 2.09450 A40 2.08269 0.00007 -0.00008 0.00053 0.00045 2.08314 A41 2.09600 0.00004 -0.00083 0.00077 -0.00007 2.09593 A42 2.09245 -0.00001 0.00048 -0.00038 0.00010 2.09255 A43 2.09444 -0.00003 0.00041 -0.00041 0.00000 2.09444 A44 2.07872 -0.00022 -0.00062 -0.00016 -0.00078 2.07794 A45 2.02549 0.00025 0.00225 -0.00043 0.00181 2.02731 A46 2.17893 -0.00003 -0.00160 0.00058 -0.00102 2.17791 A47 2.10052 0.00007 0.00172 -0.00009 0.00163 2.10215 A48 2.10036 -0.00005 -0.00094 -0.00002 -0.00096 2.09940 A49 2.08222 -0.00002 -0.00076 0.00010 -0.00066 2.08156 A50 2.08796 -0.00006 -0.00111 0.00032 -0.00079 2.08717 A51 2.11363 0.00005 0.00121 -0.00053 0.00068 2.11431 A52 2.08158 0.00001 -0.00010 0.00021 0.00011 2.08169 D1 -3.13635 -0.00001 -0.00075 -0.00028 -0.00103 -3.13738 D2 -1.06727 -0.00001 -0.00082 -0.00027 -0.00109 -1.06836 D3 1.07726 -0.00000 -0.00075 -0.00023 -0.00098 1.07628 D4 3.11644 0.00000 0.00103 -0.00050 0.00053 3.11697 D5 -0.01063 0.00001 0.00027 0.00078 0.00105 -0.00958 D6 3.13968 -0.00000 -0.00140 0.00081 -0.00059 3.13909 D7 -0.02566 0.00001 -0.00004 0.00074 0.00070 -0.02495 D8 -0.01561 -0.00001 -0.00069 -0.00040 -0.00108 -0.01669 D9 3.10224 0.00000 0.00067 -0.00046 0.00021 3.10245 D10 3.13718 -0.00001 0.00072 -0.00109 -0.00036 3.13682 D11 0.00171 0.00000 0.00174 -0.00106 0.00069 0.00240 D12 0.01064 -0.00000 -0.00005 0.00024 0.00018 0.01082 D13 -3.12483 0.00001 0.00097 0.00026 0.00123 -3.12360 D14 -0.00383 0.00001 0.00058 0.00013 0.00070 -0.00313 D15 3.09926 0.00004 0.00182 0.00114 0.00295 3.10221 D16 -3.12110 -0.00001 -0.00084 0.00021 -0.00063 -3.12173 D17 -0.01800 0.00003 0.00040 0.00121 0.00161 -0.01639 D18 3.11510 -0.00004 -0.00009 -0.00118 -0.00128 3.11382 D19 0.02836 0.00001 0.00020 0.00031 0.00051 0.02887 D20 0.01254 -0.00007 -0.00127 -0.00220 -0.00349 0.00906 D21 -3.07420 -0.00003 -0.00098 -0.00071 -0.00169 -3.07589 D22 0.54522 -0.00001 -0.03284 -0.00118 -0.03402 0.51119 D23 -2.52238 -0.00010 -0.04038 -0.00072 -0.04109 -2.56348 D24 -2.64970 -0.00005 -0.03311 -0.00259 -0.03570 -2.68541 D25 0.56588 -0.00014 -0.04065 -0.00213 -0.04277 0.52311 D26 -0.03347 -0.00002 -0.00097 -0.00047 -0.00143 -0.03490 D27 3.12209 -0.00003 -0.00310 0.00041 -0.00268 3.11941 D28 -3.12272 0.00001 -0.00089 0.00089 -0.00002 -3.12274 D29 0.03284 -0.00001 -0.00302 0.00176 -0.00127 0.03157 D30 0.25479 -0.00011 -0.00880 0.00187 -0.00694 0.24785 D31 -3.04567 0.00004 -0.00690 0.00409 -0.00281 -3.04848 D32 -2.96155 -0.00002 -0.00124 0.00139 0.00015 -2.96140 D33 0.02118 0.00013 0.00066 0.00361 0.00428 0.02546 D34 -2.28128 -0.00001 0.00615 -0.00255 0.00359 -2.27769 D35 0.98563 -0.00001 0.00233 0.00020 0.00253 0.98815 D36 1.02400 -0.00015 0.00374 -0.00446 -0.00072 1.02329 D37 -1.99227 -0.00015 -0.00008 -0.00171 -0.00178 -1.99406 D38 -3.00902 -0.00005 -0.00572 0.00053 -0.00520 -3.01422 D39 0.17940 -0.00005 -0.01218 0.00378 -0.00841 0.17099 D40 0.00990 -0.00006 -0.00229 -0.00205 -0.00434 0.00556 D41 -3.08486 -0.00007 -0.00875 0.00120 -0.00755 -3.09241 D42 3.00702 0.00006 0.00546 -0.00076 0.00469 3.01171 D43 -0.10870 0.00005 0.00285 0.00028 0.00312 -0.10558 D44 -0.01323 0.00005 0.00167 0.00192 0.00360 -0.00964 D45 -3.12896 0.00004 -0.00094 0.00296 0.00203 -3.12693 D46 0.00141 0.00002 0.00080 0.00065 0.00145 0.00285 D47 -3.12586 -0.00000 -0.00184 0.00152 -0.00031 -3.12618 D48 3.09560 0.00004 0.00742 -0.00263 0.00478 3.10038 D49 -0.03166 0.00002 0.00478 -0.00176 0.00302 -0.02865 D50 -3.09311 0.00013 0.00913 -0.00179 0.00735 -3.08576 D51 0.05765 0.00001 0.00569 -0.00004 0.00565 0.06331 D52 0.09387 0.00013 0.00287 0.00136 0.00424 0.09810 D53 -3.03856 -0.00000 -0.00057 0.00311 0.00254 -3.03602 D54 -0.00943 0.00004 0.00134 0.00086 0.00220 -0.00722 D55 3.14022 0.00002 -0.00054 0.00111 0.00057 3.14079 D56 3.11747 0.00006 0.00404 -0.00003 0.00400 3.12148 D57 -0.01606 0.00004 0.00215 0.00022 0.00237 -0.01369 D58 0.00605 -0.00005 -0.00194 -0.00095 -0.00289 0.00316 D59 -3.13940 -0.00005 -0.00073 -0.00207 -0.00280 3.14098 D60 3.13954 -0.00003 -0.00004 -0.00120 -0.00125 3.13829 D61 -0.00591 -0.00003 0.00116 -0.00233 -0.00116 -0.00707 D62 0.00558 0.00001 0.00038 -0.00048 -0.00010 0.00548 D63 3.12127 0.00002 0.00300 -0.00152 0.00147 3.12274 D64 -3.13219 0.00000 -0.00082 0.00064 -0.00018 -3.13237 D65 -0.01649 0.00001 0.00180 -0.00041 0.00139 -0.01510 D66 0.01368 0.00002 0.00089 0.00019 0.00108 0.01476 D67 -3.13392 0.00001 -0.00011 0.00016 0.00005 -3.13387 D68 3.14145 0.00003 0.00299 -0.00068 0.00231 -3.13942 D69 -0.00615 0.00002 0.00200 -0.00071 0.00128 -0.00486 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.162457 0.001800 NO RMS Displacement 0.036638 0.001200 NO Predicted change in Energy=-1.630255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033883 0.394708 -0.072858 2 8 0 -0.000837 0.040279 1.316634 3 6 0 1.171311 -0.003343 1.960123 4 6 0 1.103563 -0.329974 3.326765 5 6 0 2.246846 -0.407127 4.088985 6 6 0 3.488619 -0.160839 3.493067 7 7 0 4.710324 -0.190669 4.229208 8 6 0 5.063192 -0.860229 5.283572 9 6 0 4.354484 -2.015668 5.849430 10 6 0 4.041114 -2.082732 7.211809 11 6 0 3.508242 -3.219661 7.794022 12 6 0 3.280515 -4.334071 6.994838 13 6 0 3.578262 -4.292173 5.636345 14 6 0 4.108970 -3.141496 5.061964 15 1 0 4.353114 -3.126001 4.007511 16 1 0 3.400575 -5.161493 5.016099 17 1 0 2.865050 -5.231824 7.433678 18 1 0 3.270419 -3.214500 8.848873 19 7 0 4.238909 -0.880410 8.030964 20 8 0 4.028062 -0.938991 9.222302 21 8 0 4.609669 0.137636 7.427196 22 1 0 6.039550 -0.610361 5.679935 23 1 0 5.404136 0.470736 3.890418 24 6 0 3.563991 0.193343 2.147965 25 6 0 2.416363 0.265425 1.375827 26 1 0 2.497485 0.534905 0.333214 27 1 0 4.524802 0.404400 1.690825 28 1 0 2.168659 -0.623584 5.144796 29 1 0 0.130271 -0.498143 3.768586 30 1 0 -1.082341 0.362459 -0.353942 31 1 0 0.356507 1.403110 -0.223884 32 1 0 0.529398 -0.325618 -0.669643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434364 0.000000 3 C 2.396653 1.337875 0.000000 4 C 3.657373 2.323233 1.406765 0.000000 5 C 4.813065 3.596968 2.419064 1.376237 0.000000 6 C 5.043062 4.117476 2.782920 2.396823 1.399206 7 N 6.431013 5.543596 4.208141 3.720556 2.476941 8 C 7.499758 6.495529 5.189056 4.448475 3.092595 9 C 7.755074 6.613772 5.413757 4.446785 3.182564 10 C 8.706875 7.456381 6.335601 5.176382 3.972289 11 C 9.354042 8.055892 7.059768 5.838592 4.819624 12 C 9.126823 7.883160 6.967948 5.850357 4.993330 13 C 8.222496 7.088017 6.140203 5.211268 4.388688 14 C 7.485611 6.406380 5.300874 4.466324 3.448329 15 H 6.949139 6.018557 4.905778 4.340595 3.440244 16 H 8.280359 7.232847 6.396493 5.610141 4.979420 17 H 9.818847 8.568932 7.756647 6.633076 5.903122 18 H 10.175563 8.833421 7.884965 6.596168 5.620105 19 N 9.249573 7.994082 6.858172 5.680041 4.442017 20 O 10.231234 8.926958 7.859753 6.609157 5.459538 21 O 8.824935 7.655404 6.459960 5.415255 4.125937 22 H 8.425637 7.479839 6.156722 5.475399 4.117891 23 H 6.729441 6.001948 4.676281 4.410643 3.283071 24 C 4.232882 3.663678 2.408088 2.777974 2.421362 25 C 2.849404 2.428384 1.401354 2.425718 2.800409 26 H 2.567561 2.730088 2.166860 3.413559 3.880214 27 H 4.887973 4.555657 3.388905 3.862704 3.405705 28 H 5.754304 4.449972 3.394340 2.127410 1.080604 29 H 3.947254 2.513793 2.144558 1.082027 2.142621 30 H 1.085963 2.016005 3.250793 4.336501 5.604940 31 H 1.091828 2.087630 2.722480 4.021042 5.044916 32 H 1.091928 2.088140 2.726093 4.037445 5.059725 6 7 8 9 10 6 C 0.000000 7 N 1.426659 0.000000 8 C 2.484820 1.297886 0.000000 9 C 3.121308 2.466245 1.468844 0.000000 10 C 4.222317 3.594948 2.501451 1.399562 0.000000 11 C 5.277783 4.829875 3.779835 2.438680 1.384028 12 C 5.451749 5.182744 4.263092 2.800064 2.386235 13 C 4.655062 4.481510 3.756023 2.414623 2.752808 14 C 3.424995 3.124498 2.482706 1.395661 2.397378 15 H 3.131164 2.965286 2.695601 2.150699 3.384270 16 H 5.228185 5.200358 4.619168 3.391253 3.835388 17 H 6.452297 6.251952 5.344683 3.882256 3.368848 18 H 6.169045 5.705978 4.633358 3.407206 2.134210 19 N 4.655451 3.892470 2.868452 2.461962 1.468235 20 O 5.806948 5.094748 4.073242 3.555566 2.313092 21 O 4.101611 3.216371 2.407602 2.681639 2.302104 22 H 3.389942 2.011863 1.082964 2.200696 2.916892 23 H 2.055718 1.016667 1.956678 3.334922 4.405640 24 C 1.392992 2.406890 3.631756 4.382404 5.572314 25 C 2.411253 3.689453 4.852141 5.382642 6.497103 26 H 3.383945 4.538930 5.747634 6.354724 7.519966 27 H 2.154355 2.613793 3.846684 4.814534 6.074622 28 H 2.164402 2.736014 2.907504 2.685561 3.147656 29 H 3.386471 4.613414 5.173006 4.947401 5.446228 30 H 5.997250 7.407171 8.428767 8.584660 9.458823 31 H 5.106054 6.428521 7.589970 8.034738 9.000941 32 H 5.110020 6.441824 7.502124 7.745055 8.805503 11 12 13 14 15 11 C 0.000000 12 C 1.390131 0.000000 13 C 2.410551 1.391370 0.000000 14 C 2.798415 2.417555 1.391267 0.000000 15 H 3.880754 3.396178 2.147896 1.082459 0.000000 16 H 3.391041 2.148127 1.082586 2.141101 2.463292 17 H 2.142976 1.082198 2.149888 3.397327 4.288059 18 H 1.081340 2.165869 3.402423 3.879327 4.961739 19 N 2.462135 3.730931 4.220283 3.734214 4.609110 20 O 2.740739 4.128800 4.930035 4.708077 5.664161 21 O 3.552344 4.685056 4.888166 4.074032 4.734068 22 H 4.205393 4.817391 4.428948 3.242788 3.459698 23 H 5.696628 6.101914 5.391418 4.012256 3.748983 24 C 6.597702 6.638525 5.682329 4.462012 3.885701 25 C 7.384528 7.312688 6.346159 5.297135 4.709409 26 H 8.413208 8.288384 7.252032 6.202733 5.508725 27 H 7.170511 7.220381 6.206518 4.910282 4.226138 28 H 3.943665 4.292621 3.960700 3.179867 3.511033 29 H 5.917895 5.920057 5.456356 4.948756 4.979470 30 H 10.014707 9.751742 8.903390 8.280064 7.793318 31 H 9.777027 9.673418 8.783976 7.916730 7.374986 32 H 9.427759 9.076377 8.049511 7.320781 6.658733 16 17 18 19 20 16 H 0.000000 17 H 2.477180 0.000000 18 H 4.300916 2.497338 0.000000 19 N 5.302818 4.602069 2.656111 0.000000 20 O 5.992946 4.793766 2.427224 1.211270 0.000000 21 O 5.946097 5.645781 3.879636 1.240329 2.172510 22 H 5.302609 5.874605 4.948919 2.973646 4.086863 23 H 6.083043 7.177802 6.536053 4.508600 5.684180 24 C 6.076773 7.606558 7.523414 6.018151 7.179401 25 C 6.608456 8.192596 8.287685 6.994674 8.100331 26 H 7.429262 9.154609 9.336591 8.018169 9.139526 27 H 6.580311 8.215969 8.118347 6.475325 7.666459 28 H 4.703913 5.192284 4.652624 3.561160 4.492540 29 H 5.830781 6.581766 6.561131 5.932529 6.717897 30 H 8.913356 10.369422 10.790411 10.008351 10.932266 31 H 8.934080 10.438074 10.589057 9.403724 10.401739 32 H 7.997313 9.756533 10.317994 9.474642 10.510350 21 22 23 24 25 21 O 0.000000 22 H 2.378441 0.000000 23 H 3.640183 2.185153 0.000000 24 C 5.382085 4.387385 2.549358 0.000000 25 C 6.437857 5.693841 3.910512 1.385078 0.000000 26 H 7.412404 6.515005 4.594175 2.132468 1.079927 27 H 5.743197 4.386023 2.369775 1.084749 2.136364 28 H 3.427439 3.907729 3.638586 3.405190 3.880312 29 H 5.818475 6.211716 5.363508 3.859403 3.396255 30 H 9.643425 9.384849 7.752464 5.279824 3.904158 31 H 8.844763 8.438371 6.578401 4.168591 2.845419 32 H 9.078658 8.411896 6.722456 4.173367 2.844981 26 27 28 29 30 26 H 0.000000 27 H 2.443390 0.000000 28 H 4.959995 4.305586 0.000000 29 H 4.297984 4.944044 2.462664 0.000000 30 H 3.649257 5.968492 6.463544 4.382499 0.000000 31 H 2.376536 4.694488 6.017816 4.427839 1.780493 32 H 2.370567 4.697658 6.048443 4.459478 1.780680 31 32 31 H 0.000000 32 H 1.793626 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.843018 0.617106 -0.567235 2 8 0 -4.528595 0.769537 -1.120818 3 6 0 -3.483537 0.200673 -0.509135 4 6 0 -2.238770 0.377446 -1.140241 5 6 0 -1.093365 -0.160927 -0.599658 6 6 0 -1.171836 -0.888319 0.593037 7 7 0 -0.031525 -1.501830 1.191910 8 6 0 1.226716 -1.184199 1.170734 9 6 0 1.784965 0.101839 0.732591 10 6 0 2.843450 0.163519 -0.180963 11 6 0 3.481954 1.350489 -0.495522 12 6 0 3.056384 2.520806 0.122307 13 6 0 2.002760 2.488101 1.030446 14 6 0 1.365732 1.289197 1.334498 15 1 0 0.558633 1.272807 2.055636 16 1 0 1.673483 3.400722 1.510753 17 1 0 3.544863 3.457803 -0.111313 18 1 0 4.285466 1.345720 -1.219153 19 7 0 3.246093 -1.072557 -0.863392 20 8 0 4.197577 -1.047798 -1.612551 21 8 0 2.560186 -2.077786 -0.623675 22 1 0 1.887398 -1.895732 1.650351 23 1 0 -0.245665 -2.369256 1.677016 24 6 0 -2.403740 -1.095130 1.209534 25 6 0 -3.557813 -0.549253 0.672343 26 1 0 -4.501781 -0.715566 1.169843 27 1 0 -2.467547 -1.676415 2.123162 28 1 0 -0.153633 -0.044070 -1.120188 29 1 0 -2.206723 0.928282 -2.071012 30 1 0 -6.503296 1.158083 -1.238570 31 1 0 -6.130410 -0.435818 -0.538147 32 1 0 -5.895403 1.054428 0.431921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7531445 0.1918025 0.1787870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1352.7897483318 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.49D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002958 -0.000124 0.000737 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.399171696 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0039 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 -0.000013911 -0.000032058 0.000059526 2 8 0.000173383 0.000034921 -0.000001074 3 6 -0.000222352 0.000024452 -0.000067002 4 6 0.000067215 -0.000024803 0.000035157 5 6 -0.000020341 0.000010806 0.000061614 6 6 -0.000044949 0.000153072 -0.000159007 7 7 -0.000144719 0.000032247 -0.000001646 8 6 0.000073631 -0.000807596 0.000301291 9 6 0.000336512 0.000775041 -0.000178511 10 6 0.000085756 -0.000152487 0.000064844 11 6 0.000012445 0.000085493 -0.000032006 12 6 0.000031994 -0.000020609 0.000050411 13 6 0.000075921 0.000074568 -0.000216436 14 6 -0.000349392 -0.000349160 0.000020461 15 1 0.000031060 0.000002487 0.000031497 16 1 0.000028294 -0.000016136 0.000021670 17 1 -0.000053959 0.000009669 -0.000005791 18 1 0.000028138 0.000012532 -0.000013845 19 7 0.000272985 0.001274709 -0.000392595 20 8 -0.000079373 -0.000325121 0.000281273 21 8 -0.000296913 -0.000891353 0.000158793 22 1 -0.000114464 0.000238745 0.000021369 23 1 0.000014231 -0.000034933 -0.000024911 24 6 0.000047938 0.000001439 -0.000028970 25 6 0.000064541 0.000008032 -0.000001860 26 1 -0.000015562 -0.000004678 -0.000009411 27 1 -0.000013673 -0.000010055 -0.000003693 28 1 0.000038495 -0.000078634 0.000037475 29 1 -0.000009556 0.000007833 0.000002434 30 1 0.000000301 -0.000003405 -0.000002871 31 1 -0.000001438 0.000003494 -0.000000390 32 1 -0.000002237 0.000001489 -0.000007795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274709 RMS 0.000229769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897982 RMS 0.000113397 Search for a local minimum. Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.23D-05 DEPred=-1.63D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 9.0622D-01 2.4646D-01 Trust test= 1.37D+00 RLast= 8.22D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00631 0.01157 0.01432 0.01763 Eigenvalues --- 0.01766 0.01973 0.02093 0.02141 0.02151 Eigenvalues --- 0.02163 0.02166 0.02175 0.02185 0.02192 Eigenvalues --- 0.02202 0.02208 0.02222 0.02235 0.02239 Eigenvalues --- 0.02241 0.02251 0.02342 0.02579 0.02909 Eigenvalues --- 0.03839 0.10160 0.10762 0.11880 0.14863 Eigenvalues --- 0.15900 0.15959 0.15992 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16014 Eigenvalues --- 0.16031 0.16121 0.20768 0.21816 0.22019 Eigenvalues --- 0.22531 0.22850 0.23640 0.23892 0.24420 Eigenvalues --- 0.24525 0.24961 0.25013 0.25040 0.25896 Eigenvalues --- 0.28722 0.33002 0.34250 0.34309 0.34986 Eigenvalues --- 0.35056 0.35088 0.35601 0.35612 0.35636 Eigenvalues --- 0.35646 0.35689 0.35811 0.35880 0.35941 Eigenvalues --- 0.38923 0.40525 0.41350 0.42293 0.42655 Eigenvalues --- 0.42998 0.43505 0.44318 0.45732 0.46292 Eigenvalues --- 0.46553 0.47019 0.47417 0.47664 0.48683 Eigenvalues --- 0.50172 0.54448 0.74650 0.90451 0.96959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-8.66132844D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33687 -0.05120 -0.78977 0.53110 0.04595 RFO-DIIS coefs: -0.07295 Iteration 1 RMS(Cart)= 0.00939235 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71055 -0.00005 -0.00052 0.00018 -0.00034 2.71022 R2 2.05217 0.00000 0.00004 -0.00002 0.00002 2.05219 R3 2.06326 0.00000 0.00007 -0.00003 0.00004 2.06329 R4 2.06345 0.00000 0.00007 -0.00003 0.00003 2.06348 R5 2.52822 -0.00016 0.00003 -0.00037 -0.00034 2.52787 R6 2.65840 0.00006 -0.00012 0.00021 0.00010 2.65850 R7 2.64818 0.00006 0.00003 0.00013 0.00016 2.64833 R8 2.60071 -0.00003 0.00010 -0.00016 -0.00006 2.60065 R9 2.04473 0.00001 -0.00004 0.00005 0.00001 2.04474 R10 2.64412 -0.00001 0.00010 -0.00004 0.00005 2.64417 R11 2.04205 0.00005 -0.00003 0.00010 0.00007 2.04212 R12 2.69599 0.00000 -0.00060 0.00026 -0.00033 2.69566 R13 2.63237 0.00001 0.00030 -0.00012 0.00019 2.63256 R14 2.45265 0.00016 -0.00008 0.00041 0.00033 2.45298 R15 1.92122 -0.00000 -0.00027 0.00025 -0.00002 1.92120 R16 2.77571 -0.00052 -0.00089 -0.00096 -0.00185 2.77386 R17 2.04651 -0.00004 -0.00029 0.00016 -0.00012 2.04638 R18 2.64479 0.00005 -0.00035 0.00066 0.00031 2.64510 R19 2.63742 0.00029 0.00073 0.00015 0.00088 2.63830 R20 2.61543 -0.00008 0.00012 -0.00013 -0.00000 2.61543 R21 2.77456 0.00006 -0.00004 0.00077 0.00073 2.77530 R22 2.62697 0.00004 -0.00008 0.00002 -0.00006 2.62691 R23 2.04344 -0.00002 -0.00008 0.00003 -0.00005 2.04338 R24 2.62931 0.00006 0.00016 0.00003 0.00018 2.62949 R25 2.04506 0.00001 0.00004 0.00001 0.00004 2.04510 R26 2.62911 -0.00017 -0.00029 -0.00023 -0.00052 2.62860 R27 2.04579 -0.00000 0.00001 -0.00004 -0.00003 2.04576 R28 2.04555 -0.00002 -0.00014 0.00010 -0.00005 2.04551 R29 2.28897 0.00031 0.00077 -0.00020 0.00057 2.28954 R30 2.34388 -0.00090 -0.00070 -0.00064 -0.00134 2.34255 R31 2.61742 -0.00001 -0.00016 0.00002 -0.00015 2.61727 R32 2.04988 -0.00001 0.00007 -0.00006 0.00001 2.04989 R33 2.04077 0.00001 -0.00006 0.00005 -0.00001 2.04075 A1 1.83967 0.00000 0.00021 -0.00009 0.00012 1.83978 A2 1.93262 -0.00000 0.00018 -0.00009 0.00009 1.93271 A3 1.93323 0.00001 0.00025 -0.00008 0.00016 1.93340 A4 1.91435 -0.00000 -0.00023 0.00011 -0.00012 1.91423 A5 1.91451 -0.00001 -0.00024 0.00008 -0.00017 1.91435 A6 1.92754 -0.00000 -0.00016 0.00008 -0.00008 1.92746 A7 2.08768 0.00006 0.00012 0.00020 0.00033 2.08801 A8 2.01821 0.00002 -0.00006 0.00010 0.00005 2.01826 A9 2.17926 -0.00002 -0.00009 -0.00001 -0.00011 2.17916 A10 2.08562 0.00000 0.00015 -0.00009 0.00007 2.08568 A11 2.10721 0.00001 0.00012 0.00000 0.00012 2.10733 A12 2.06700 -0.00001 0.00011 -0.00012 -0.00001 2.06698 A13 2.10876 0.00000 -0.00022 0.00012 -0.00010 2.10866 A14 2.08462 -0.00004 -0.00013 -0.00012 -0.00025 2.08437 A15 2.08548 0.00006 -0.00015 0.00036 0.00021 2.08569 A16 2.11250 -0.00001 0.00032 -0.00023 0.00010 2.11260 A17 2.13714 -0.00018 0.00073 -0.00082 -0.00009 2.13705 A18 2.09905 0.00009 -0.00014 0.00036 0.00023 2.09928 A19 2.04568 0.00009 -0.00060 0.00046 -0.00015 2.04553 A20 2.29532 0.00011 0.00267 -0.00064 0.00204 2.29736 A21 1.98106 -0.00005 -0.00116 0.00002 -0.00114 1.97992 A22 2.00511 -0.00006 -0.00136 0.00048 -0.00089 2.00422 A23 2.19887 0.00000 0.00108 -0.00049 0.00058 2.19945 A24 2.00801 -0.00014 -0.00060 -0.00038 -0.00099 2.00702 A25 2.06632 0.00016 0.00026 0.00110 0.00135 2.06768 A26 2.11850 0.00001 0.00003 0.00048 0.00051 2.11901 A27 2.09678 0.00010 -0.00010 -0.00006 -0.00015 2.09662 A28 2.06144 -0.00011 0.00015 -0.00049 -0.00034 2.06110 A29 2.13537 -0.00000 -0.00036 0.00000 -0.00036 2.13501 A30 2.06428 0.00004 0.00051 0.00054 0.00105 2.06533 A31 2.08272 -0.00004 -0.00017 -0.00060 -0.00076 2.08196 A32 2.07118 0.00006 0.00024 0.00025 0.00048 2.07167 A33 2.08417 -0.00005 -0.00046 0.00001 -0.00045 2.08372 A34 2.12776 -0.00001 0.00023 -0.00026 -0.00004 2.12772 A35 2.09684 0.00002 0.00023 -0.00018 0.00005 2.09689 A36 2.08839 -0.00001 0.00005 -0.00005 -0.00000 2.08839 A37 2.09793 -0.00001 -0.00028 0.00022 -0.00005 2.09788 A38 2.10555 -0.00005 -0.00039 0.00000 -0.00038 2.10517 A39 2.09450 0.00001 -0.00002 0.00002 0.00000 2.09450 A40 2.08314 0.00004 0.00040 -0.00002 0.00038 2.08351 A41 2.09593 0.00009 0.00015 0.00041 0.00055 2.09649 A42 2.09255 -0.00006 0.00006 -0.00053 -0.00047 2.09208 A43 2.09444 -0.00003 -0.00023 0.00011 -0.00012 2.09433 A44 2.07794 -0.00022 -0.00078 -0.00035 -0.00113 2.07681 A45 2.02731 -0.00026 -0.00102 0.00102 -0.00000 2.02730 A46 2.17791 0.00048 0.00181 -0.00067 0.00114 2.17905 A47 2.10215 -0.00005 0.00028 -0.00031 -0.00003 2.10212 A48 2.09940 0.00003 -0.00023 0.00028 0.00005 2.09945 A49 2.08156 0.00002 -0.00003 0.00002 -0.00001 2.08155 A50 2.08717 -0.00000 -0.00026 0.00015 -0.00011 2.08707 A51 2.11431 -0.00001 0.00019 -0.00021 -0.00002 2.11428 A52 2.08169 0.00002 0.00007 0.00006 0.00013 2.08181 D1 -3.13738 -0.00000 -0.00043 -0.00003 -0.00045 -3.13783 D2 -1.06836 -0.00001 -0.00048 0.00000 -0.00048 -1.06884 D3 1.07628 -0.00000 -0.00039 -0.00002 -0.00041 1.07587 D4 3.11697 0.00002 0.00057 0.00047 0.00104 3.11801 D5 -0.00958 0.00000 0.00007 0.00037 0.00045 -0.00913 D6 3.13909 -0.00000 -0.00051 0.00040 -0.00011 3.13898 D7 -0.02495 -0.00000 -0.00013 0.00040 0.00027 -0.02468 D8 -0.01669 0.00001 -0.00005 0.00049 0.00044 -0.01625 D9 3.10245 0.00001 0.00033 0.00049 0.00083 3.10328 D10 3.13682 0.00000 0.00037 -0.00045 -0.00008 3.13674 D11 0.00240 0.00000 0.00050 -0.00035 0.00015 0.00255 D12 0.01082 -0.00001 -0.00014 -0.00056 -0.00070 0.01012 D13 -3.12360 -0.00001 -0.00000 -0.00045 -0.00046 -3.12406 D14 -0.00313 0.00000 0.00056 -0.00026 0.00030 -0.00283 D15 3.10221 0.00003 0.00168 0.00037 0.00205 3.10426 D16 -3.12173 0.00000 0.00016 -0.00025 -0.00009 -3.12182 D17 -0.01639 0.00002 0.00128 0.00037 0.00166 -0.01473 D18 3.11382 -0.00001 -0.00117 0.00009 -0.00107 3.11275 D19 0.02887 -0.00002 -0.00090 0.00011 -0.00079 0.02807 D20 0.00906 -0.00003 -0.00229 -0.00056 -0.00285 0.00621 D21 -3.07589 -0.00004 -0.00203 -0.00055 -0.00257 -3.07847 D22 0.51119 -0.00006 -0.00531 -0.00227 -0.00758 0.50361 D23 -2.56348 -0.00003 -0.00815 0.00036 -0.00779 -2.57126 D24 -2.68541 -0.00005 -0.00555 -0.00228 -0.00783 -2.69324 D25 0.52311 -0.00002 -0.00839 0.00035 -0.00804 0.51507 D26 -0.03490 0.00002 0.00071 -0.00017 0.00054 -0.03436 D27 3.11941 0.00001 -0.00046 0.00062 0.00016 3.11957 D28 -3.12274 0.00002 0.00091 -0.00012 0.00080 -3.12195 D29 0.03157 0.00001 -0.00026 0.00067 0.00041 0.03198 D30 0.24785 -0.00004 -0.00476 0.00166 -0.00310 0.24474 D31 -3.04848 0.00012 0.00086 0.00354 0.00441 -3.04407 D32 -2.96140 -0.00006 -0.00187 -0.00102 -0.00290 -2.96430 D33 0.02546 0.00009 0.00375 0.00086 0.00461 0.03007 D34 -2.27769 0.00003 -0.00241 -0.00059 -0.00300 -2.28069 D35 0.98815 0.00004 -0.00321 0.00014 -0.00308 0.98508 D36 1.02329 -0.00010 -0.00816 -0.00240 -0.01056 1.01273 D37 -1.99406 -0.00009 -0.00896 -0.00167 -0.01063 -2.00469 D38 -3.01422 0.00002 -0.00159 0.00149 -0.00010 -3.01432 D39 0.17099 0.00006 -0.00147 0.00314 0.00167 0.17266 D40 0.00556 0.00003 -0.00082 0.00080 -0.00002 0.00554 D41 -3.09241 0.00006 -0.00070 0.00245 0.00175 -3.09066 D42 3.01171 -0.00003 0.00096 -0.00121 -0.00025 3.01147 D43 -0.10558 0.00001 0.00203 -0.00074 0.00129 -0.10429 D44 -0.00964 -0.00003 0.00019 -0.00057 -0.00038 -0.01001 D45 -3.12693 0.00001 0.00126 -0.00010 0.00116 -3.12577 D46 0.00285 -0.00001 0.00021 -0.00022 -0.00001 0.00284 D47 -3.12618 -0.00000 0.00024 -0.00013 0.00012 -3.12606 D48 3.10038 -0.00005 0.00010 -0.00186 -0.00176 3.09862 D49 -0.02865 -0.00004 0.00014 -0.00177 -0.00163 -0.03027 D50 -3.08576 0.00003 0.00925 -0.00124 0.00800 -3.07776 D51 0.06331 0.00002 0.00773 -0.00041 0.00731 0.07062 D52 0.09810 0.00007 0.00937 0.00034 0.00971 0.10781 D53 -3.03602 0.00005 0.00785 0.00117 0.00902 -3.02700 D54 -0.00722 -0.00000 0.00103 -0.00059 0.00043 -0.00679 D55 3.14079 0.00002 0.00116 0.00014 0.00129 -3.14110 D56 3.12148 -0.00001 0.00099 -0.00069 0.00029 3.12177 D57 -0.01369 0.00001 0.00112 0.00004 0.00115 -0.01254 D58 0.00316 -0.00000 -0.00166 0.00082 -0.00084 0.00232 D59 3.14098 -0.00001 -0.00187 0.00070 -0.00117 3.13981 D60 3.13829 -0.00003 -0.00178 0.00008 -0.00170 3.13659 D61 -0.00707 -0.00004 -0.00200 -0.00003 -0.00204 -0.00911 D62 0.00548 0.00002 0.00103 -0.00022 0.00081 0.00628 D63 3.12274 -0.00002 -0.00004 -0.00070 -0.00074 3.12200 D64 -3.13237 0.00003 0.00124 -0.00010 0.00114 -3.13123 D65 -0.01510 -0.00001 0.00018 -0.00058 -0.00041 -0.01551 D66 0.01476 -0.00000 -0.00019 0.00040 0.00021 0.01497 D67 -3.13387 -0.00000 -0.00032 0.00030 -0.00003 -3.13390 D68 -3.13942 0.00000 0.00097 -0.00039 0.00059 -3.13883 D69 -0.00486 0.00000 0.00084 -0.00049 0.00035 -0.00451 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.042927 0.001800 NO RMS Displacement 0.009384 0.001200 NO Predicted change in Energy=-3.329389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032922 0.401034 -0.076891 2 8 0 -0.000100 0.038320 1.310282 3 6 0 1.171170 -0.005408 1.954982 4 6 0 1.102861 -0.341893 3.319255 5 6 0 2.245322 -0.420254 4.082530 6 6 0 3.486856 -0.164848 3.489897 7 7 0 4.707453 -0.194091 4.227555 8 6 0 5.061627 -0.862301 5.282554 9 6 0 4.353893 -2.015396 5.851865 10 6 0 4.046214 -2.081797 7.215740 11 6 0 3.513816 -3.217954 7.799889 12 6 0 3.280597 -4.332071 7.001933 13 6 0 3.573002 -4.291203 5.642149 14 6 0 4.102758 -3.141460 5.065685 15 1 0 4.343449 -3.126737 4.010452 16 1 0 3.392041 -5.160686 5.023106 17 1 0 2.864273 -5.228598 7.442520 18 1 0 3.280459 -3.212159 8.855705 19 7 0 4.247082 -0.879548 8.034949 20 8 0 4.048583 -0.942313 9.228501 21 8 0 4.607355 0.140368 7.429442 22 1 0 6.035931 -0.606845 5.680227 23 1 0 5.400783 0.467734 3.888632 24 6 0 3.562830 0.198510 2.147176 25 6 0 2.416068 0.271524 1.373978 26 1 0 2.497494 0.548186 0.333280 27 1 0 4.523456 0.416412 1.692853 28 1 0 2.166801 -0.646300 5.136345 29 1 0 0.129640 -0.517077 3.758511 30 1 0 -1.080914 0.366567 -0.359488 31 1 0 0.353779 1.411828 -0.221422 32 1 0 0.533686 -0.313451 -0.677567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434185 0.000000 3 C 2.396568 1.337693 0.000000 4 C 3.657288 2.323157 1.406816 0.000000 5 C 4.813075 3.596883 2.419165 1.376207 0.000000 6 C 5.042920 4.117142 2.782766 2.396643 1.399233 7 N 6.430675 5.543063 4.207789 3.720207 2.476746 8 C 7.501606 6.497010 5.190632 4.449404 3.093063 9 C 7.761020 6.618231 5.418070 4.447914 3.181367 10 C 8.717010 7.466055 6.344513 5.183935 3.977555 11 C 9.365900 8.066345 7.069043 5.844699 4.822340 12 C 9.137365 7.890385 6.974339 5.850313 4.989692 13 C 8.229653 7.090620 6.142641 5.205236 4.379428 14 C 7.489940 6.406832 5.301462 4.459481 3.438259 15 H 6.950119 6.014558 4.902142 4.328338 3.425256 16 H 8.286921 7.233349 6.397073 5.600376 4.967025 17 H 9.829956 8.576094 7.762820 6.632026 5.898543 18 H 10.189452 8.846529 7.896349 6.605500 5.625784 19 N 9.260684 8.006384 6.869596 5.693239 4.454168 20 O 10.249565 8.947160 7.877905 6.630005 5.477711 21 O 8.828655 7.660494 6.465163 5.422885 4.134648 22 H 8.425627 7.479727 6.156709 5.475360 4.117786 23 H 6.727181 6.000151 4.674665 4.410422 3.283756 24 C 4.232838 3.663402 2.408019 2.777994 2.421629 25 C 2.849447 2.428232 1.401438 2.425881 2.800707 26 H 2.567664 2.729922 2.166915 3.413692 3.880508 27 H 4.888027 4.555422 3.388874 3.862730 3.405945 28 H 5.754434 4.450047 3.394568 2.127545 1.080643 29 H 3.947108 2.513786 2.144599 1.082032 2.142539 30 H 1.085972 2.015946 3.250695 4.336351 5.604860 31 H 1.091847 2.087552 2.722760 4.021575 5.045638 32 H 1.091946 2.088112 2.726094 4.037246 5.059607 6 7 8 9 10 6 C 0.000000 7 N 1.426482 0.000000 8 C 2.485953 1.298063 0.000000 9 C 3.123327 2.465875 1.467866 0.000000 10 C 4.227231 3.595820 2.501089 1.399725 0.000000 11 C 5.281875 4.830123 3.779126 2.438580 1.384027 12 C 5.453685 5.182275 4.262351 2.800286 2.386549 13 C 4.654719 4.480445 3.755354 2.415175 2.753469 14 C 3.423837 3.123316 2.482142 1.396127 2.397670 15 H 3.126901 2.963114 2.694753 2.150812 3.384393 16 H 5.226673 5.199065 4.618543 3.391880 3.836032 17 H 6.453867 6.251366 5.344003 3.882502 3.369090 18 H 6.174188 5.706559 4.632688 3.406986 2.133913 19 N 4.663286 3.895901 2.870446 2.463212 1.468624 20 O 5.818210 5.099354 4.074698 3.556177 2.312929 21 O 4.107151 3.220864 2.412641 2.683339 2.301862 22 H 3.389791 2.011336 1.082898 2.200619 2.914148 23 H 2.054815 1.016655 1.956282 3.334097 4.405067 24 C 1.393091 2.406715 3.633498 4.387697 5.578871 25 C 2.411249 3.689193 4.854019 5.388566 6.505511 26 H 3.384005 4.538753 5.749745 6.361836 7.528852 27 H 2.154477 2.613673 3.848466 4.820770 6.080386 28 H 2.164516 2.735929 2.906553 2.677642 3.149084 29 H 3.386313 4.613100 5.173623 4.946858 5.453470 30 H 5.997057 7.406787 8.430514 8.590215 9.469213 31 H 5.106464 6.428597 7.591393 8.039378 9.008378 32 H 5.109898 6.441646 7.505100 7.753972 8.818684 11 12 13 14 15 11 C 0.000000 12 C 1.390101 0.000000 13 C 2.410644 1.391468 0.000000 14 C 2.797959 2.417139 1.390993 0.000000 15 H 3.880263 3.395798 2.147558 1.082435 0.000000 16 H 3.391100 2.148204 1.082572 2.141075 2.463249 17 H 2.142967 1.082222 2.149963 3.396959 4.287758 18 H 1.081313 2.165796 3.402478 3.878843 4.961221 19 N 2.461926 3.731104 4.221288 3.735453 4.610393 20 O 2.739608 4.127696 4.929824 4.708315 5.664512 21 O 3.551252 4.684631 4.889082 4.075827 4.736361 22 H 4.203798 4.818307 4.431926 3.246397 3.464462 23 H 5.695865 6.101308 5.391019 4.012058 3.748735 24 C 6.605134 6.646389 5.689680 4.468178 3.890813 25 C 7.394176 7.322184 6.354074 5.303026 4.713169 26 H 8.424190 8.300669 7.263642 6.211765 5.516720 27 H 7.178013 7.230430 6.217873 4.920512 4.237637 28 H 3.939838 4.278536 3.939360 3.158916 3.486832 29 H 5.922847 5.916291 5.445077 4.937789 4.962860 30 H 10.026752 9.761685 8.909175 8.283067 7.792513 31 H 9.785814 9.681710 8.790303 7.920908 7.377316 32 H 9.443758 9.092279 8.062181 7.329451 6.663812 16 17 18 19 20 16 H 0.000000 17 H 2.477239 0.000000 18 H 4.300933 2.497265 0.000000 19 N 5.303814 4.601888 2.655010 0.000000 20 O 5.992585 4.792136 2.425117 1.211573 0.000000 21 O 5.947152 5.644848 3.877411 1.239622 2.172795 22 H 5.306546 5.875857 4.946104 2.969691 4.080728 23 H 6.082860 7.177200 6.535228 4.509783 5.686026 24 C 6.084498 7.614601 7.531053 6.024640 7.189062 25 C 6.616461 8.202404 8.298160 7.003293 8.113695 26 H 7.442171 9.167718 9.347992 8.025908 9.151636 27 H 6.593535 8.226645 8.125147 6.479049 7.671873 28 H 4.679072 5.177100 4.653763 3.575455 4.513809 29 H 5.814255 6.576365 6.570579 5.947490 6.742383 30 H 8.917968 10.379869 10.805028 10.020325 10.952372 31 H 8.940584 10.446715 10.599101 9.411476 10.416075 32 H 8.010215 9.773746 10.335886 9.487766 10.529965 21 22 23 24 25 21 O 0.000000 22 H 2.378846 0.000000 23 H 3.643355 2.183563 0.000000 24 C 5.384863 4.387172 2.546217 0.000000 25 C 6.441085 5.693743 3.907749 1.385001 0.000000 26 H 7.414401 6.514942 4.590870 2.132471 1.079919 27 H 5.743840 4.385634 2.365118 1.084755 2.136295 28 H 3.439977 3.907368 3.640947 3.405544 3.880714 29 H 5.827340 6.211708 5.363928 3.859437 3.396416 30 H 9.647538 9.384837 7.750429 5.279769 3.904206 31 H 8.845634 8.437497 6.576937 4.168981 2.845810 32 H 9.084290 8.413223 6.719304 4.173366 2.845065 26 27 28 29 30 26 H 0.000000 27 H 2.443424 0.000000 28 H 4.960402 4.305905 0.000000 29 H 4.298107 4.944083 2.462752 0.000000 30 H 3.649372 5.968546 6.463569 4.382258 0.000000 31 H 2.376781 4.694838 6.019021 4.428406 1.780443 32 H 2.370817 4.697856 6.048092 4.459092 1.780599 31 32 31 H 0.000000 32 H 1.793606 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.848889 0.610709 -0.567326 2 8 0 -4.533857 0.772703 -1.116267 3 6 0 -3.488020 0.203021 -0.507079 4 6 0 -2.242322 0.391074 -1.133180 5 6 0 -1.095897 -0.146935 -0.594476 6 6 0 -1.174539 -0.885700 0.591229 7 7 0 -0.033480 -1.500495 1.186933 8 6 0 1.225300 -1.184198 1.167105 9 6 0 1.785787 0.100311 0.730614 10 6 0 2.847870 0.161385 -0.179045 11 6 0 3.487612 1.348307 -0.491257 12 6 0 3.060164 2.519018 0.124460 13 6 0 2.003367 2.487075 1.029083 14 6 0 1.364837 1.288626 1.330512 15 1 0 0.555735 1.272423 2.049369 16 1 0 1.673374 3.399860 1.508550 17 1 0 3.549105 3.455938 -0.108608 18 1 0 4.293754 1.342990 -1.211912 19 7 0 3.252466 -1.074131 -0.862168 20 8 0 4.212395 -1.049333 -1.600971 21 8 0 2.560501 -2.076849 -0.633243 22 1 0 1.884653 -1.900829 1.640774 23 1 0 -0.247854 -2.369389 1.669276 24 6 0 -2.407118 -1.103171 1.202912 25 6 0 -3.562114 -0.557447 0.667752 26 1 0 -4.506637 -0.732064 1.161321 27 1 0 -2.470746 -1.693076 2.111018 28 1 0 -0.154910 -0.019575 -1.110334 29 1 0 -2.210218 0.950739 -2.058673 30 1 0 -6.509614 1.155071 -1.235494 31 1 0 -6.132601 -0.443458 -0.548075 32 1 0 -5.905479 1.039136 0.435467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7551877 0.1914423 0.1783439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1352.4894494947 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.50D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000939 0.000166 -0.000020 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.399178572 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0039 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 -0.000011175 0.000011742 -0.000069097 2 8 0.000080580 0.000005595 0.000074370 3 6 -0.000107481 0.000003920 -0.000100155 4 6 0.000053551 -0.000024714 0.000089217 5 6 -0.000090692 -0.000022577 -0.000017889 6 6 0.000036913 0.000065901 0.000008671 7 7 0.000024767 0.000009601 -0.000148931 8 6 -0.000132940 -0.000170419 0.000239087 9 6 0.000165691 0.000271775 -0.000157974 10 6 -0.000027149 -0.000209266 0.000036743 11 6 0.000039391 0.000097323 -0.000010035 12 6 -0.000010409 -0.000046846 -0.000004350 13 6 0.000024411 0.000043543 -0.000057817 14 6 -0.000101889 -0.000166975 0.000075734 15 1 0.000015037 0.000010740 0.000004043 16 1 -0.000004190 0.000002168 -0.000004010 17 1 0.000005162 0.000003128 0.000007206 18 1 0.000000211 -0.000000670 -0.000004332 19 7 0.000213003 0.000614517 -0.000115756 20 8 -0.000060775 -0.000114571 0.000049002 21 8 -0.000128251 -0.000452341 0.000087978 22 1 -0.000019675 0.000077071 0.000007310 23 1 0.000017483 -0.000025687 -0.000024748 24 6 0.000033707 0.000008544 0.000017174 25 6 0.000014276 0.000011731 0.000031275 26 1 -0.000012482 -0.000000747 -0.000010774 27 1 -0.000009580 -0.000015572 0.000001447 28 1 0.000002538 0.000016079 -0.000025906 29 1 -0.000013721 0.000005591 -0.000010133 30 1 0.000000942 -0.000003319 0.000010839 31 1 0.000000563 -0.000005329 0.000009334 32 1 0.000002182 0.000000061 0.000012476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614517 RMS 0.000108260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452785 RMS 0.000055067 Search for a local minimum. Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -6.88D-06 DEPred=-3.33D-06 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 9.0622D-01 9.1063D-02 Trust test= 2.07D+00 RLast= 3.04D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00553 0.01085 0.01432 0.01763 Eigenvalues --- 0.01778 0.01972 0.02090 0.02145 0.02151 Eigenvalues --- 0.02165 0.02169 0.02173 0.02188 0.02189 Eigenvalues --- 0.02200 0.02214 0.02220 0.02237 0.02239 Eigenvalues --- 0.02239 0.02252 0.02500 0.02623 0.03052 Eigenvalues --- 0.03806 0.10160 0.10761 0.11951 0.14630 Eigenvalues --- 0.15805 0.15922 0.15997 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16035 0.16073 0.20757 0.21583 0.21968 Eigenvalues --- 0.22184 0.22691 0.23386 0.23943 0.24328 Eigenvalues --- 0.24859 0.24956 0.25009 0.25183 0.25798 Eigenvalues --- 0.27292 0.32581 0.34217 0.34307 0.34375 Eigenvalues --- 0.35042 0.35117 0.35604 0.35612 0.35639 Eigenvalues --- 0.35689 0.35709 0.35826 0.35881 0.35940 Eigenvalues --- 0.38945 0.40125 0.41634 0.42300 0.42591 Eigenvalues --- 0.42675 0.43646 0.44539 0.45766 0.46175 Eigenvalues --- 0.46361 0.47012 0.47315 0.47569 0.48627 Eigenvalues --- 0.50147 0.53194 0.74864 0.82548 0.94730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.53736671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14133 0.15589 -0.60822 0.25110 0.14234 RFO-DIIS coefs: -0.08219 -0.00026 Iteration 1 RMS(Cart)= 0.00370498 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71022 0.00004 0.00002 0.00003 0.00005 2.71027 R2 2.05219 -0.00000 -0.00001 -0.00000 -0.00001 2.05218 R3 2.06329 -0.00001 -0.00002 0.00001 -0.00001 2.06328 R4 2.06348 -0.00001 -0.00002 0.00001 -0.00001 2.06347 R5 2.52787 -0.00008 -0.00038 0.00013 -0.00025 2.52763 R6 2.65850 0.00005 0.00012 0.00001 0.00014 2.65863 R7 2.64833 0.00001 0.00011 -0.00005 0.00005 2.64839 R8 2.60065 -0.00004 0.00004 -0.00015 -0.00011 2.60054 R9 2.04474 0.00001 0.00002 0.00001 0.00003 2.04477 R10 2.64417 0.00005 -0.00001 0.00012 0.00011 2.64428 R11 2.04212 -0.00003 -0.00004 0.00001 -0.00004 2.04208 R12 2.69566 0.00001 0.00033 -0.00028 0.00005 2.69571 R13 2.63256 -0.00002 -0.00014 0.00009 -0.00005 2.63251 R14 2.45298 0.00014 0.00022 0.00006 0.00028 2.45327 R15 1.92120 0.00000 -0.00004 0.00002 -0.00002 1.92118 R16 2.77386 -0.00014 -0.00132 0.00046 -0.00086 2.77300 R17 2.04638 0.00000 -0.00012 0.00010 -0.00001 2.04637 R18 2.64510 0.00003 0.00014 0.00018 0.00033 2.64542 R19 2.63830 0.00009 0.00041 -0.00003 0.00038 2.63867 R20 2.61543 -0.00007 -0.00007 -0.00012 -0.00019 2.61524 R21 2.77530 0.00005 0.00021 0.00025 0.00046 2.77576 R22 2.62691 0.00004 0.00014 -0.00008 0.00006 2.62697 R23 2.04338 -0.00000 -0.00007 0.00006 -0.00001 2.04338 R24 2.62949 0.00001 -0.00002 0.00007 0.00005 2.62955 R25 2.04510 -0.00000 0.00004 -0.00004 0.00000 2.04510 R26 2.62860 -0.00006 -0.00017 -0.00010 -0.00026 2.62833 R27 2.04576 0.00000 -0.00001 -0.00000 -0.00001 2.04576 R28 2.04551 -0.00000 -0.00005 0.00005 0.00000 2.04551 R29 2.28954 0.00006 -0.00006 0.00020 0.00014 2.28968 R30 2.34255 -0.00045 -0.00052 -0.00030 -0.00082 2.34173 R31 2.61727 0.00001 0.00009 -0.00007 0.00002 2.61729 R32 2.04989 -0.00001 -0.00008 0.00004 -0.00004 2.04985 R33 2.04075 0.00001 0.00001 0.00003 0.00003 2.04078 A1 1.83978 -0.00001 -0.00007 0.00002 -0.00005 1.83973 A2 1.93271 -0.00001 -0.00005 -0.00000 -0.00006 1.93265 A3 1.93340 -0.00001 -0.00005 -0.00001 -0.00006 1.93334 A4 1.91423 0.00001 0.00005 0.00003 0.00007 1.91430 A5 1.91435 0.00001 0.00003 0.00003 0.00006 1.91441 A6 1.92746 0.00001 0.00009 -0.00006 0.00003 1.92749 A7 2.08801 0.00001 0.00030 -0.00019 0.00011 2.08811 A8 2.01826 0.00001 0.00013 -0.00006 0.00007 2.01833 A9 2.17916 0.00001 -0.00001 0.00001 -0.00000 2.17915 A10 2.08568 -0.00002 -0.00012 0.00006 -0.00006 2.08562 A11 2.10733 -0.00000 0.00007 -0.00008 -0.00001 2.10732 A12 2.06698 -0.00002 -0.00016 0.00005 -0.00011 2.06687 A13 2.10866 0.00002 0.00009 0.00003 0.00012 2.10878 A14 2.08437 0.00002 -0.00014 0.00016 0.00002 2.08439 A15 2.08569 -0.00001 0.00019 -0.00010 0.00009 2.08578 A16 2.11260 -0.00001 -0.00003 -0.00008 -0.00011 2.11249 A17 2.13705 0.00006 -0.00017 0.00010 -0.00007 2.13697 A18 2.09928 -0.00001 0.00026 -0.00020 0.00006 2.09934 A19 2.04553 -0.00004 -0.00009 0.00009 -0.00000 2.04553 A20 2.29736 0.00011 0.00097 -0.00051 0.00046 2.29782 A21 1.97992 -0.00006 -0.00048 0.00022 -0.00026 1.97966 A22 2.00422 -0.00005 -0.00051 0.00027 -0.00024 2.00398 A23 2.19945 0.00013 0.00023 0.00027 0.00047 2.19992 A24 2.00702 -0.00011 -0.00106 0.00026 -0.00083 2.00619 A25 2.06768 -0.00002 0.00100 -0.00062 0.00037 2.06804 A26 2.11901 -0.00002 -0.00027 0.00048 0.00021 2.11922 A27 2.09662 0.00011 0.00041 -0.00018 0.00024 2.09686 A28 2.06110 -0.00009 -0.00019 -0.00035 -0.00054 2.06056 A29 2.13501 0.00005 -0.00015 0.00028 0.00014 2.13515 A30 2.06533 -0.00009 0.00005 0.00009 0.00015 2.06548 A31 2.08196 0.00003 0.00004 -0.00035 -0.00031 2.08165 A32 2.07167 0.00001 0.00022 -0.00005 0.00017 2.07184 A33 2.08372 -0.00000 -0.00014 0.00005 -0.00009 2.08363 A34 2.12772 -0.00000 -0.00009 0.00000 -0.00009 2.12764 A35 2.09689 -0.00002 0.00002 -0.00012 -0.00010 2.09679 A36 2.08839 0.00000 0.00004 -0.00006 -0.00002 2.08837 A37 2.09788 0.00002 -0.00006 0.00019 0.00012 2.09800 A38 2.10517 -0.00001 -0.00020 0.00010 -0.00010 2.10507 A39 2.09450 0.00001 -0.00003 0.00007 0.00005 2.09455 A40 2.08351 0.00000 0.00022 -0.00017 0.00005 2.08356 A41 2.09649 0.00005 0.00030 0.00013 0.00043 2.09692 A42 2.09208 -0.00004 -0.00018 -0.00021 -0.00040 2.09168 A43 2.09433 -0.00001 -0.00013 0.00008 -0.00005 2.09428 A44 2.07681 -0.00006 -0.00009 -0.00049 -0.00057 2.07624 A45 2.02730 -0.00015 -0.00019 -0.00008 -0.00028 2.02703 A46 2.17905 0.00021 0.00027 0.00058 0.00085 2.17990 A47 2.10212 -0.00000 -0.00017 0.00008 -0.00009 2.10203 A48 2.09945 0.00000 0.00010 -0.00004 0.00006 2.09951 A49 2.08155 0.00000 0.00007 -0.00004 0.00003 2.08158 A50 2.08707 0.00002 0.00011 -0.00002 0.00009 2.08716 A51 2.11428 -0.00002 -0.00020 0.00004 -0.00016 2.11412 A52 2.08181 0.00000 0.00009 -0.00002 0.00007 2.08188 D1 -3.13783 -0.00000 -0.00012 -0.00009 -0.00020 -3.13803 D2 -1.06884 0.00000 -0.00013 -0.00005 -0.00017 -1.06902 D3 1.07587 -0.00000 -0.00009 -0.00013 -0.00022 1.07565 D4 3.11801 0.00001 0.00008 0.00049 0.00057 3.11857 D5 -0.00913 0.00001 0.00023 0.00021 0.00045 -0.00868 D6 3.13898 0.00000 0.00023 -0.00007 0.00016 3.13914 D7 -0.02468 -0.00000 0.00020 -0.00025 -0.00004 -0.02473 D8 -0.01625 0.00000 0.00008 0.00019 0.00028 -0.01597 D9 3.10328 -0.00000 0.00006 0.00002 0.00007 3.10335 D10 3.13674 -0.00000 -0.00022 0.00013 -0.00009 3.13664 D11 0.00255 -0.00000 -0.00030 0.00013 -0.00017 0.00238 D12 0.01012 -0.00000 -0.00006 -0.00016 -0.00022 0.00990 D13 -3.12406 -0.00000 -0.00014 -0.00016 -0.00030 -3.12436 D14 -0.00283 -0.00000 0.00010 -0.00010 0.00000 -0.00282 D15 3.10426 -0.00001 0.00063 -0.00073 -0.00009 3.10417 D16 -3.12182 0.00001 0.00014 0.00008 0.00022 -3.12160 D17 -0.01473 -0.00000 0.00066 -0.00055 0.00012 -0.01461 D18 3.11275 -0.00001 -0.00052 -0.00015 -0.00066 3.11209 D19 0.02807 -0.00000 -0.00031 -0.00003 -0.00034 0.02774 D20 0.00621 -0.00000 -0.00106 0.00049 -0.00057 0.00564 D21 -3.07847 0.00001 -0.00085 0.00061 -0.00024 -3.07871 D22 0.50361 0.00000 0.00025 -0.00046 -0.00021 0.50340 D23 -2.57126 0.00001 0.00038 0.00015 0.00053 -2.57073 D24 -2.69324 -0.00001 0.00006 -0.00059 -0.00052 -2.69377 D25 0.51507 0.00000 0.00019 0.00002 0.00022 0.51528 D26 -0.03436 0.00001 0.00033 0.00006 0.00039 -0.03396 D27 3.11957 0.00001 0.00045 -0.00003 0.00042 3.11999 D28 -3.12195 0.00001 0.00052 0.00018 0.00070 -3.12124 D29 0.03198 0.00001 0.00064 0.00009 0.00073 0.03271 D30 0.24474 0.00006 0.00023 0.00187 0.00211 0.24685 D31 -3.04407 0.00004 0.00110 0.00107 0.00216 -3.04191 D32 -2.96430 0.00005 0.00010 0.00125 0.00136 -2.96294 D33 0.03007 0.00004 0.00097 0.00045 0.00141 0.03149 D34 -2.28069 -0.00005 -0.00430 -0.00111 -0.00540 -2.28609 D35 0.98508 -0.00003 -0.00387 -0.00061 -0.00447 0.98060 D36 1.01273 -0.00003 -0.00501 -0.00035 -0.00537 1.00736 D37 -2.00469 -0.00001 -0.00458 0.00015 -0.00444 -2.00913 D38 -3.01432 -0.00000 -0.00004 0.00107 0.00103 -3.01329 D39 0.17266 0.00000 0.00121 0.00058 0.00180 0.17447 D40 0.00554 -0.00001 -0.00042 0.00059 0.00017 0.00571 D41 -3.09066 -0.00001 0.00083 0.00010 0.00094 -3.08972 D42 3.01147 -0.00001 -0.00004 -0.00093 -0.00097 3.01050 D43 -0.10429 -0.00000 0.00049 -0.00081 -0.00032 -0.10461 D44 -0.01001 0.00001 0.00038 -0.00050 -0.00012 -0.01013 D45 -3.12577 0.00001 0.00091 -0.00038 0.00053 -3.12524 D46 0.00284 0.00000 0.00008 -0.00014 -0.00006 0.00278 D47 -3.12606 0.00000 0.00050 -0.00046 0.00003 -3.12602 D48 3.09862 -0.00000 -0.00119 0.00036 -0.00082 3.09780 D49 -0.03027 -0.00000 -0.00078 0.00004 -0.00073 -0.03100 D50 -3.07776 -0.00002 0.00007 0.00060 0.00066 -3.07709 D51 0.07062 -0.00000 0.00091 -0.00014 0.00076 0.07138 D52 0.10781 -0.00002 0.00129 0.00011 0.00140 0.10921 D53 -3.02700 -0.00000 0.00213 -0.00063 0.00150 -3.02550 D54 -0.00679 -0.00000 0.00028 -0.00040 -0.00012 -0.00691 D55 -3.14110 -0.00000 0.00068 -0.00052 0.00016 -3.14094 D56 3.12177 -0.00000 -0.00015 -0.00007 -0.00021 3.12156 D57 -0.01254 -0.00000 0.00025 -0.00019 0.00007 -0.01247 D58 0.00232 0.00000 -0.00031 0.00048 0.00017 0.00249 D59 3.13981 0.00000 -0.00072 0.00069 -0.00003 3.13978 D60 3.13659 0.00000 -0.00071 0.00060 -0.00011 3.13648 D61 -0.00911 0.00000 -0.00112 0.00081 -0.00031 -0.00942 D62 0.00628 -0.00000 -0.00003 -0.00001 -0.00005 0.00624 D63 3.12200 -0.00001 -0.00057 -0.00014 -0.00070 3.12130 D64 -3.13123 -0.00000 0.00038 -0.00023 0.00015 -3.13108 D65 -0.01551 -0.00001 -0.00015 -0.00035 -0.00050 -0.01601 D66 0.01497 -0.00000 -0.00015 0.00004 -0.00011 0.01486 D67 -3.13390 -0.00000 -0.00007 0.00004 -0.00003 -3.13393 D68 -3.13883 -0.00000 -0.00026 0.00012 -0.00014 -3.13897 D69 -0.00451 -0.00000 -0.00019 0.00013 -0.00006 -0.00457 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015122 0.001800 NO RMS Displacement 0.003706 0.001200 NO Predicted change in Energy=-1.097837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032020 0.401727 -0.080040 2 8 0 -0.000259 0.040278 1.307517 3 6 0 1.170489 -0.004330 1.952831 4 6 0 1.101168 -0.340158 3.317289 5 6 0 2.243115 -0.419109 4.081167 6 6 0 3.485232 -0.164983 3.489071 7 7 0 4.705292 -0.194152 4.227671 8 6 0 5.058827 -0.861146 5.283839 9 6 0 4.352459 -2.014406 5.853336 10 6 0 4.048755 -2.083045 7.218168 11 6 0 3.518692 -3.220194 7.802265 12 6 0 3.283512 -4.333438 7.003615 13 6 0 3.571651 -4.290553 5.642955 14 6 0 4.099133 -3.139863 5.066634 15 1 0 4.337141 -3.123729 4.010811 16 1 0 3.389258 -5.159264 5.023254 17 1 0 2.868793 -5.230639 7.444344 18 1 0 3.288461 -3.215882 8.858770 19 7 0 4.250415 -0.881552 8.038728 20 8 0 4.055874 -0.947200 9.232852 21 8 0 4.606699 0.139418 7.433521 22 1 0 6.032285 -0.603454 5.682122 23 1 0 5.398890 0.467353 3.888703 24 6 0 3.562349 0.197318 2.146157 25 6 0 2.416026 0.270978 1.372354 26 1 0 2.498166 0.546823 0.331477 27 1 0 4.523417 0.413841 1.692162 28 1 0 2.163944 -0.644518 5.135051 29 1 0 0.127490 -0.514131 3.756048 30 1 0 -1.079915 0.368076 -0.363072 31 1 0 0.355845 1.411966 -0.225276 32 1 0 0.534159 -0.313939 -0.679704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434213 0.000000 3 C 2.396555 1.337562 0.000000 4 C 3.657370 2.323157 1.406887 0.000000 5 C 4.813071 3.596790 2.419170 1.376149 0.000000 6 C 5.042894 4.117033 2.782783 2.396656 1.399291 7 N 6.430674 5.542965 4.207821 3.720191 2.476769 8 C 7.502184 6.497541 5.191234 4.449922 3.093549 9 C 7.763137 6.620600 5.420265 4.450341 3.183534 10 C 8.722996 7.472537 6.350531 5.190643 3.983691 11 C 9.373185 8.074370 7.076137 5.852695 4.829052 12 C 9.142905 7.896713 6.979717 5.856441 4.994506 13 C 8.231440 7.093002 6.144453 5.207459 4.380898 14 C 7.489829 6.406971 5.301348 4.459411 3.437797 15 H 6.946472 6.010972 4.898328 4.324438 3.421237 16 H 8.286939 7.234001 6.397169 5.600844 4.966914 17 H 9.836392 8.583395 7.768864 6.638816 5.903664 18 H 10.198775 8.856618 7.905179 6.615289 5.633842 19 N 9.268250 8.014188 6.877034 5.701127 4.461546 20 O 10.259651 8.957581 7.887531 6.640231 5.486787 21 O 8.834032 7.665626 6.470407 5.427901 4.139657 22 H 8.425479 7.479515 6.156591 5.475187 4.117627 23 H 6.726813 5.999643 4.674340 4.410102 3.283561 24 C 4.232874 3.663352 2.408117 2.778101 2.421700 25 C 2.849469 2.428139 1.401467 2.425925 2.800676 26 H 2.567536 2.729719 2.166860 3.413709 3.880496 27 H 4.888031 4.555342 3.388944 3.862815 3.406014 28 H 5.754482 4.450027 3.394601 2.127531 1.080624 29 H 3.947127 2.513761 2.144606 1.082047 2.142568 30 H 1.085966 2.015930 3.250602 4.336332 5.604770 31 H 1.091840 2.087532 2.722810 4.021842 5.045798 32 H 1.091939 2.088089 2.725989 4.037095 5.059396 6 7 8 9 10 6 C 0.000000 7 N 1.426508 0.000000 8 C 2.486369 1.298213 0.000000 9 C 3.124451 2.465887 1.467410 0.000000 10 C 4.231156 3.597503 2.500983 1.399898 0.000000 11 C 5.285743 4.831426 3.778836 2.438733 1.383924 12 C 5.456072 5.182761 4.262181 2.800660 2.386608 13 C 4.654784 4.479807 3.755195 2.415526 2.753546 14 C 3.422789 3.122259 2.482084 1.396327 2.397604 15 H 3.122842 2.960571 2.694571 2.150751 3.384277 16 H 5.225492 5.197810 4.618353 3.392186 3.836106 17 H 6.456396 6.251872 5.343828 3.882876 3.369097 18 H 6.179026 5.708357 4.632398 3.407091 2.133762 19 N 4.668871 3.899178 2.871126 2.463679 1.468868 20 O 5.824819 5.103005 4.075295 3.556406 2.312822 21 O 4.112060 3.224666 2.413852 2.683390 2.301526 22 H 3.389573 2.010937 1.082892 2.200435 2.912562 23 H 2.054663 1.016645 1.956260 3.333756 4.405988 24 C 1.393065 2.406713 3.633846 4.388528 5.582289 25 C 2.411173 3.689162 4.854462 5.389986 6.510051 26 H 3.383987 4.538807 5.750238 6.363114 7.533063 27 H 2.154472 2.613722 3.848688 4.820890 6.082474 28 H 2.164487 2.735803 2.906787 2.679948 3.156144 29 H 3.386387 4.613142 5.174229 4.949728 5.461143 30 H 5.996976 7.406729 8.431057 8.592475 9.475571 31 H 5.106487 6.428533 7.591799 8.041298 9.014297 32 H 5.109766 6.441663 7.505724 7.755747 8.823746 11 12 13 14 15 11 C 0.000000 12 C 1.390130 0.000000 13 C 2.410621 1.391495 0.000000 14 C 2.797686 2.416972 1.390853 0.000000 15 H 3.879985 3.395645 2.147404 1.082437 0.000000 16 H 3.391113 2.148255 1.082568 2.140977 2.463113 17 H 2.142980 1.082222 2.150063 3.396849 4.287687 18 H 1.081308 2.165768 3.402437 3.878564 4.960939 19 N 2.461825 3.731203 4.221581 3.735800 4.610748 20 O 2.738914 4.127063 4.929487 4.708186 5.664459 21 O 3.550595 4.684237 4.888977 4.075962 4.736638 22 H 4.202438 4.818182 4.432940 3.247965 3.466783 23 H 5.696413 6.101237 5.390164 4.011096 3.746744 24 C 6.608545 6.648338 5.689348 4.467002 3.886721 25 C 7.399183 7.325590 6.354610 5.302300 4.709158 26 H 8.428794 8.303682 7.263909 6.210995 5.512919 27 H 7.179767 7.230875 6.216587 4.918932 4.233820 28 H 3.947592 4.284051 3.941215 3.158541 3.483272 29 H 5.932529 5.924042 5.448306 4.938224 4.959442 30 H 10.034719 9.767896 8.911355 8.283108 7.788969 31 H 9.792953 9.686990 8.791830 7.920585 7.373445 32 H 9.449738 9.096632 8.063240 7.329071 6.660220 16 17 18 19 20 16 H 0.000000 17 H 2.477429 0.000000 18 H 4.300938 2.497191 0.000000 19 N 5.304102 4.601818 2.654604 0.000000 20 O 5.992210 4.791218 2.424001 1.211647 0.000000 21 O 5.947065 5.644284 3.876483 1.239190 2.172956 22 H 5.308023 5.875708 4.944132 2.967489 4.078240 23 H 6.081500 7.177122 6.536183 4.512344 5.688988 24 C 6.082814 7.616727 7.535524 6.029909 7.195467 25 C 6.615419 8.206207 8.304562 7.009554 8.121606 26 H 7.440849 9.171112 9.353995 8.031958 9.159314 27 H 6.591053 8.227121 8.127747 6.483169 7.676786 28 H 4.679404 5.182870 4.662889 3.583418 4.523603 29 H 5.815686 6.585113 6.582474 5.956077 6.753897 30 H 8.918379 10.387186 10.815259 10.028171 10.963030 31 H 8.940342 10.452855 10.608351 9.419218 10.426508 32 H 8.009525 9.778783 10.343594 9.494409 10.538608 21 22 23 24 25 21 O 0.000000 22 H 2.377299 0.000000 23 H 3.647033 2.182698 0.000000 24 C 5.389828 4.386898 2.546030 0.000000 25 C 6.446247 5.693510 3.907435 1.385009 0.000000 26 H 7.419631 6.514794 4.590683 2.132534 1.079936 27 H 5.748518 4.385357 2.365187 1.084733 2.136301 28 H 3.444499 3.907049 3.640675 3.405542 3.880665 29 H 5.832174 6.211630 5.363633 3.859555 3.396438 30 H 9.652809 9.384648 7.749990 5.279772 3.904195 31 H 8.851346 8.436898 6.576429 4.169020 2.845808 32 H 9.089309 8.413444 6.719104 4.173345 2.845083 26 27 28 29 30 26 H 0.000000 27 H 2.443520 0.000000 28 H 4.960375 4.305894 0.000000 29 H 4.298071 4.944181 2.462884 0.000000 30 H 3.649248 5.968534 6.463538 4.382153 0.000000 31 H 2.376549 4.694835 6.019257 4.428649 1.780477 32 H 2.370806 4.697828 6.047880 4.458851 1.780627 31 32 31 H 0.000000 32 H 1.793613 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.851938 0.609224 -0.566220 2 8 0 -4.537382 0.770107 -1.116700 3 6 0 -3.490973 0.201971 -0.507338 4 6 0 -2.245706 0.389375 -1.134651 5 6 0 -1.098803 -0.147405 -0.595888 6 6 0 -1.176390 -0.884294 0.591121 7 7 0 -0.034784 -1.498418 1.186530 8 6 0 1.224341 -1.182986 1.164970 9 6 0 1.785577 0.100642 0.728389 10 6 0 2.850871 0.160968 -0.177826 11 6 0 3.491813 1.347432 -0.488860 12 6 0 3.062607 2.518892 0.124268 13 6 0 2.002618 2.488015 1.025229 14 6 0 1.363007 1.290016 1.325508 15 1 0 0.551810 1.274492 2.042019 16 1 0 1.671165 3.401271 1.502781 17 1 0 3.552518 3.455457 -0.108191 18 1 0 4.300339 1.341283 -1.206824 19 7 0 3.257278 -1.074990 -0.859596 20 8 0 4.220274 -1.050173 -1.594518 21 8 0 2.563627 -2.076642 -0.633467 22 1 0 1.883163 -1.900803 1.637569 23 1 0 -0.248982 -2.366719 1.669995 24 6 0 -2.408364 -1.100836 1.204292 25 6 0 -3.563887 -0.556352 0.668986 26 1 0 -4.508038 -0.730149 1.163594 27 1 0 -2.471130 -1.688942 2.113598 28 1 0 -0.158195 -0.020744 -1.112571 29 1 0 -2.214558 0.947397 -2.061185 30 1 0 -6.513230 1.152234 -1.234916 31 1 0 -6.135561 -0.444912 -0.544562 32 1 0 -5.907547 1.039692 0.435747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7562848 0.1911827 0.1780910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1352.2543849113 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.51D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000459 0.000101 -0.000063 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) = -876.399179951 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0039 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 -0.000004135 0.000011492 -0.000048000 2 8 0.000002714 0.000001467 0.000041135 3 6 0.000000192 -0.000015287 -0.000044921 4 6 0.000010351 -0.000002859 0.000039896 5 6 -0.000026525 -0.000012501 -0.000021118 6 6 0.000050941 0.000005916 0.000055207 7 7 -0.000016905 0.000012599 -0.000084529 8 6 -0.000031839 -0.000035057 0.000033441 9 6 0.000017675 0.000034230 -0.000002057 10 6 -0.000033677 -0.000120699 -0.000022160 11 6 0.000028000 0.000040895 0.000000986 12 6 -0.000015519 -0.000022955 -0.000027183 13 6 0.000002331 -0.000000936 0.000016784 14 6 -0.000001707 -0.000009315 0.000001332 15 1 -0.000003990 -0.000000294 -0.000003481 16 1 -0.000006211 0.000003678 -0.000006509 17 1 0.000011858 -0.000002329 0.000001933 18 1 -0.000005247 0.000001229 -0.000005308 19 7 0.000074801 0.000107111 -0.000074589 20 8 -0.000008035 0.000039640 0.000019062 21 8 -0.000027485 -0.000057573 0.000076605 22 1 -0.000015652 0.000011270 0.000034067 23 1 0.000012812 -0.000007581 -0.000008370 24 6 -0.000010229 0.000012836 0.000006941 25 6 -0.000004935 0.000004918 0.000005760 26 1 -0.000001089 -0.000000628 0.000001032 27 1 0.000001500 -0.000003393 -0.000000649 28 1 0.000001111 0.000008177 0.000002025 29 1 -0.000000604 -0.000000635 -0.000004474 30 1 0.000000724 -0.000000646 0.000005464 31 1 -0.000002433 -0.000002710 0.000003583 32 1 0.000001206 -0.000000058 0.000008095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120699 RMS 0.000029831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093107 RMS 0.000017137 Search for a local minimum. Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.38D-06 DEPred=-1.10D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 9.0622D-01 3.4779D-02 Trust test= 1.26D+00 RLast= 1.16D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00249 0.00540 0.00967 0.01432 0.01763 Eigenvalues --- 0.01778 0.01983 0.02107 0.02147 0.02157 Eigenvalues --- 0.02160 0.02169 0.02173 0.02183 0.02191 Eigenvalues --- 0.02200 0.02208 0.02227 0.02236 0.02239 Eigenvalues --- 0.02241 0.02256 0.02454 0.02658 0.03150 Eigenvalues --- 0.03552 0.10160 0.10762 0.12017 0.14737 Eigenvalues --- 0.15884 0.15963 0.15985 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16031 0.16063 0.20656 0.21842 0.22011 Eigenvalues --- 0.22210 0.22669 0.23885 0.24074 0.24147 Eigenvalues --- 0.24845 0.24943 0.24972 0.25106 0.27100 Eigenvalues --- 0.28135 0.32260 0.33633 0.34263 0.34310 Eigenvalues --- 0.35045 0.35105 0.35598 0.35612 0.35638 Eigenvalues --- 0.35689 0.35758 0.35827 0.35879 0.35948 Eigenvalues --- 0.38928 0.40541 0.41476 0.42376 0.42541 Eigenvalues --- 0.42712 0.43961 0.44366 0.45648 0.46297 Eigenvalues --- 0.46442 0.46830 0.47226 0.47684 0.48616 Eigenvalues --- 0.49888 0.51825 0.74774 0.79089 0.93532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.51439784D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25665 -0.12543 -0.11102 -0.09090 0.13114 RFO-DIIS coefs: -0.04587 -0.02774 0.01318 Iteration 1 RMS(Cart)= 0.00177086 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71027 0.00003 0.00004 0.00005 0.00008 2.71035 R2 2.05218 -0.00000 -0.00001 -0.00000 -0.00001 2.05217 R3 2.06328 -0.00000 -0.00001 -0.00000 -0.00001 2.06327 R4 2.06347 -0.00000 -0.00001 -0.00000 -0.00001 2.06345 R5 2.52763 -0.00000 -0.00016 0.00010 -0.00006 2.52757 R6 2.65863 0.00002 0.00007 0.00001 0.00008 2.65871 R7 2.64839 -0.00001 0.00004 -0.00004 -0.00001 2.64838 R8 2.60054 -0.00001 -0.00005 -0.00000 -0.00006 2.60049 R9 2.04477 -0.00000 0.00001 -0.00001 0.00000 2.04477 R10 2.64428 0.00001 0.00004 0.00003 0.00007 2.64434 R11 2.04208 0.00000 -0.00002 0.00001 -0.00001 2.04207 R12 2.69571 -0.00004 -0.00003 -0.00016 -0.00019 2.69552 R13 2.63251 0.00000 0.00000 0.00003 0.00003 2.63254 R14 2.45327 0.00004 0.00015 -0.00003 0.00012 2.45338 R15 1.92118 0.00001 -0.00001 0.00002 0.00002 1.92120 R16 2.77300 -0.00003 -0.00042 0.00016 -0.00026 2.77274 R17 2.04637 0.00000 0.00001 -0.00002 -0.00002 2.04635 R18 2.64542 -0.00003 0.00016 -0.00014 0.00003 2.64545 R19 2.63867 0.00001 0.00014 -0.00003 0.00011 2.63878 R20 2.61524 -0.00003 -0.00005 -0.00004 -0.00009 2.61515 R21 2.77576 0.00009 0.00024 0.00015 0.00040 2.77615 R22 2.62697 0.00003 0.00002 0.00005 0.00007 2.62703 R23 2.04338 -0.00000 -0.00000 -0.00001 -0.00001 2.04336 R24 2.62955 -0.00001 0.00002 -0.00002 -0.00000 2.62954 R25 2.04510 -0.00000 0.00000 -0.00001 -0.00000 2.04510 R26 2.62833 -0.00000 -0.00011 0.00004 -0.00007 2.62826 R27 2.04576 0.00000 -0.00001 0.00001 0.00000 2.04576 R28 2.04551 0.00000 0.00002 -0.00001 0.00001 2.04552 R29 2.28968 0.00002 0.00000 0.00006 0.00007 2.28975 R30 2.34173 -0.00009 -0.00033 0.00004 -0.00029 2.34144 R31 2.61729 0.00001 -0.00001 0.00001 -0.00000 2.61728 R32 2.04985 0.00000 -0.00002 0.00002 0.00000 2.04985 R33 2.04078 -0.00000 0.00001 -0.00001 0.00000 2.04079 A1 1.83973 -0.00000 -0.00002 -0.00001 -0.00003 1.83970 A2 1.93265 -0.00000 -0.00003 0.00001 -0.00002 1.93263 A3 1.93334 -0.00001 -0.00003 -0.00004 -0.00007 1.93327 A4 1.91430 0.00000 0.00003 0.00000 0.00003 1.91433 A5 1.91441 0.00001 0.00002 0.00003 0.00005 1.91446 A6 1.92749 0.00000 0.00003 0.00000 0.00003 1.92752 A7 2.08811 0.00000 0.00008 -0.00005 0.00004 2.08815 A8 2.01833 -0.00000 0.00004 -0.00005 -0.00001 2.01832 A9 2.17915 0.00001 0.00001 0.00005 0.00005 2.17920 A10 2.08562 -0.00001 -0.00004 -0.00000 -0.00005 2.08557 A11 2.10732 0.00000 0.00003 -0.00001 0.00002 2.10734 A12 2.06687 -0.00001 -0.00006 0.00001 -0.00005 2.06682 A13 2.10878 0.00000 0.00003 0.00000 0.00003 2.10881 A14 2.08439 0.00001 -0.00002 0.00007 0.00005 2.08443 A15 2.08578 -0.00000 0.00002 -0.00005 -0.00003 2.08575 A16 2.11249 -0.00001 0.00000 -0.00002 -0.00001 2.11247 A17 2.13697 0.00001 0.00008 0.00011 0.00018 2.13715 A18 2.09934 -0.00001 0.00003 -0.00012 -0.00009 2.09925 A19 2.04553 0.00000 -0.00011 0.00002 -0.00009 2.04544 A20 2.29782 -0.00003 0.00042 -0.00025 0.00017 2.29799 A21 1.97966 0.00002 -0.00029 0.00019 -0.00010 1.97957 A22 2.00398 0.00001 -0.00015 0.00006 -0.00009 2.00390 A23 2.19992 0.00002 0.00011 0.00016 0.00026 2.20018 A24 2.00619 0.00001 -0.00038 0.00029 -0.00009 2.00610 A25 2.06804 -0.00003 0.00028 -0.00038 -0.00010 2.06794 A26 2.11922 -0.00004 0.00012 -0.00015 -0.00003 2.11919 A27 2.09686 0.00003 0.00004 0.00006 0.00010 2.09696 A28 2.06056 0.00000 -0.00018 0.00008 -0.00010 2.06046 A29 2.13515 0.00001 -0.00001 0.00004 0.00003 2.13518 A30 2.06548 -0.00006 0.00014 -0.00022 -0.00009 2.06539 A31 2.08165 0.00005 -0.00014 0.00020 0.00005 2.08170 A32 2.07184 -0.00000 0.00010 -0.00006 0.00004 2.07188 A33 2.08363 0.00000 -0.00004 0.00002 -0.00002 2.08361 A34 2.12764 0.00000 -0.00006 0.00004 -0.00002 2.12762 A35 2.09679 -0.00000 -0.00004 0.00001 -0.00003 2.09676 A36 2.08837 0.00000 -0.00000 0.00001 0.00000 2.08837 A37 2.09800 0.00000 0.00005 -0.00002 0.00003 2.09803 A38 2.10507 -0.00000 -0.00004 0.00002 -0.00003 2.10504 A39 2.09455 0.00001 0.00001 0.00003 0.00004 2.09459 A40 2.08356 -0.00000 0.00003 -0.00005 -0.00002 2.08355 A41 2.09692 -0.00000 0.00017 -0.00009 0.00008 2.09700 A42 2.09168 0.00000 -0.00018 0.00011 -0.00006 2.09162 A43 2.09428 0.00000 0.00000 -0.00002 -0.00002 2.09426 A44 2.07624 0.00003 -0.00017 0.00013 -0.00004 2.07620 A45 2.02703 0.00003 0.00011 0.00004 0.00016 2.02718 A46 2.17990 -0.00006 0.00005 -0.00017 -0.00012 2.17978 A47 2.10203 0.00001 -0.00002 0.00008 0.00006 2.10209 A48 2.09951 -0.00000 0.00003 -0.00007 -0.00004 2.09947 A49 2.08158 -0.00000 -0.00001 -0.00001 -0.00003 2.08155 A50 2.08716 0.00000 0.00003 -0.00002 0.00001 2.08717 A51 2.11412 -0.00000 -0.00007 0.00004 -0.00003 2.11410 A52 2.08188 -0.00000 0.00004 -0.00002 0.00002 2.08190 D1 -3.13803 -0.00000 -0.00009 -0.00013 -0.00023 -3.13826 D2 -1.06902 -0.00000 -0.00008 -0.00013 -0.00022 -1.06924 D3 1.07565 -0.00000 -0.00009 -0.00015 -0.00024 1.07541 D4 3.11857 -0.00000 0.00023 -0.00018 0.00005 3.11862 D5 -0.00868 0.00000 0.00022 0.00009 0.00032 -0.00837 D6 3.13914 0.00000 0.00010 0.00006 0.00016 3.13930 D7 -0.02473 0.00000 0.00008 0.00009 0.00017 -0.02456 D8 -0.01597 -0.00000 0.00011 -0.00020 -0.00009 -0.01606 D9 3.10335 -0.00000 0.00009 -0.00017 -0.00008 3.10327 D10 3.13664 -0.00000 -0.00010 -0.00007 -0.00017 3.13647 D11 0.00238 -0.00000 -0.00010 -0.00012 -0.00022 0.00216 D12 0.00990 0.00000 -0.00011 0.00022 0.00010 0.01000 D13 -3.12436 0.00000 -0.00011 0.00017 0.00006 -3.12431 D14 -0.00282 0.00000 -0.00000 0.00002 0.00001 -0.00281 D15 3.10417 -0.00000 0.00014 -0.00017 -0.00003 3.10414 D16 -3.12160 -0.00000 0.00002 -0.00001 0.00001 -3.12159 D17 -0.01461 -0.00000 0.00016 -0.00020 -0.00003 -0.01465 D18 3.11209 0.00000 -0.00020 0.00024 0.00004 3.11213 D19 0.02774 0.00000 -0.00010 0.00014 0.00004 0.02778 D20 0.00564 0.00001 -0.00035 0.00043 0.00008 0.00573 D21 -3.07871 0.00000 -0.00024 0.00033 0.00009 -3.07862 D22 0.50340 -0.00001 -0.00183 -0.00008 -0.00191 0.50149 D23 -2.57073 -0.00000 -0.00152 -0.00008 -0.00160 -2.57233 D24 -2.69377 -0.00001 -0.00192 0.00001 -0.00191 -2.69568 D25 0.51528 -0.00000 -0.00162 0.00002 -0.00160 0.51368 D26 -0.03396 -0.00000 0.00009 -0.00012 -0.00003 -0.03399 D27 3.11999 0.00000 0.00018 -0.00010 0.00008 3.12007 D28 -3.12124 -0.00000 0.00019 -0.00022 -0.00003 -3.12127 D29 0.03271 -0.00000 0.00027 -0.00020 0.00007 0.03279 D30 0.24685 0.00001 0.00069 -0.00010 0.00059 0.24744 D31 -3.04191 0.00002 0.00074 0.00044 0.00117 -3.04074 D32 -2.96294 0.00000 0.00037 -0.00011 0.00027 -2.96267 D33 0.03149 0.00001 0.00042 0.00043 0.00086 0.03234 D34 -2.28609 -0.00001 -0.00180 0.00016 -0.00163 -2.28772 D35 0.98060 -0.00001 -0.00152 0.00018 -0.00133 0.97927 D36 1.00736 -0.00002 -0.00179 -0.00045 -0.00224 1.00512 D37 -2.00913 -0.00002 -0.00151 -0.00042 -0.00194 -2.01106 D38 -3.01329 -0.00000 0.00025 0.00020 0.00045 -3.01284 D39 0.17447 -0.00000 0.00061 -0.00008 0.00053 0.17500 D40 0.00571 -0.00000 -0.00001 0.00018 0.00017 0.00588 D41 -3.08972 -0.00000 0.00035 -0.00010 0.00025 -3.08947 D42 3.01050 -0.00000 -0.00020 -0.00020 -0.00039 3.01011 D43 -0.10461 -0.00001 -0.00004 -0.00027 -0.00031 -0.10491 D44 -0.01013 0.00000 0.00005 -0.00016 -0.00011 -0.01024 D45 -3.12524 -0.00000 0.00021 -0.00023 -0.00002 -3.12526 D46 0.00278 0.00000 -0.00000 -0.00010 -0.00010 0.00268 D47 -3.12602 0.00000 0.00002 0.00001 0.00003 -3.12599 D48 3.09780 0.00000 -0.00036 0.00018 -0.00018 3.09762 D49 -0.03100 0.00000 -0.00034 0.00028 -0.00005 -0.03106 D50 -3.07709 -0.00001 -0.00026 -0.00011 -0.00036 -3.07746 D51 0.07138 0.00000 -0.00002 -0.00003 -0.00005 0.07133 D52 0.10921 -0.00002 0.00009 -0.00038 -0.00029 0.10892 D53 -3.02550 0.00000 0.00033 -0.00030 0.00003 -3.02547 D54 -0.00691 -0.00000 -0.00003 -0.00001 -0.00004 -0.00695 D55 -3.14094 -0.00000 0.00012 -0.00023 -0.00011 -3.14104 D56 3.12156 -0.00000 -0.00006 -0.00011 -0.00017 3.12139 D57 -0.01247 -0.00001 0.00009 -0.00034 -0.00024 -0.01271 D58 0.00249 0.00000 0.00008 0.00002 0.00010 0.00260 D59 3.13978 0.00000 -0.00002 0.00016 0.00013 3.13991 D60 3.13648 0.00000 -0.00007 0.00025 0.00017 3.13665 D61 -0.00942 0.00001 -0.00018 0.00038 0.00020 -0.00922 D62 0.00624 -0.00000 -0.00009 0.00006 -0.00002 0.00621 D63 3.12130 0.00000 -0.00025 0.00014 -0.00011 3.12119 D64 -3.13108 -0.00000 0.00002 -0.00007 -0.00005 -3.13113 D65 -0.01601 -0.00000 -0.00015 0.00001 -0.00014 -0.01616 D66 0.01486 -0.00000 0.00001 -0.00006 -0.00005 0.01481 D67 -3.13393 0.00000 0.00001 -0.00001 -0.00000 -3.13393 D68 -3.13897 -0.00000 -0.00007 -0.00008 -0.00015 -3.13912 D69 -0.00457 -0.00000 -0.00008 -0.00003 -0.00011 -0.00468 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005815 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-1.729262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031779 0.403059 -0.081187 2 8 0 -0.000190 0.040203 1.306052 3 6 0 1.170379 -0.004617 1.951612 4 6 0 1.100821 -0.341933 3.315737 5 6 0 2.242534 -0.421054 4.079892 6 6 0 3.484764 -0.165599 3.488521 7 7 0 4.704612 -0.194868 4.227273 8 6 0 5.057920 -0.861370 5.283902 9 6 0 4.351878 -2.014406 5.853898 10 6 0 4.049683 -2.083181 7.219072 11 6 0 3.520410 -3.220374 7.803688 12 6 0 3.284323 -4.333622 7.005251 13 6 0 3.570784 -4.290603 5.644242 14 6 0 4.097556 -3.139876 5.067434 15 1 0 4.334363 -3.123670 4.011338 16 1 0 3.387604 -5.159217 5.024633 17 1 0 2.870284 -5.230900 7.446456 18 1 0 3.291337 -3.216103 8.860436 19 7 0 4.252087 -0.881462 8.039494 20 8 0 4.058511 -0.947067 9.233813 21 8 0 4.607525 0.139513 7.434111 22 1 0 6.030965 -0.602883 5.682657 23 1 0 5.398375 0.466403 3.888160 24 6 0 3.562052 0.198230 2.146014 25 6 0 2.415956 0.272094 1.371899 26 1 0 2.498280 0.549138 0.331354 27 1 0 4.523152 0.415711 1.692541 28 1 0 2.163105 -0.647595 5.133508 29 1 0 0.127079 -0.516908 3.753956 30 1 0 -1.079577 0.369049 -0.364518 31 1 0 0.355519 1.413675 -0.225260 32 1 0 0.535030 -0.311673 -0.681356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434258 0.000000 3 C 2.396593 1.337531 0.000000 4 C 3.657443 2.323163 1.406931 0.000000 5 C 4.813132 3.596770 2.419196 1.376118 0.000000 6 C 5.043042 4.117090 2.782873 2.396692 1.399326 7 N 6.430688 5.542919 4.207806 3.720193 2.476835 8 C 7.502533 6.497738 5.191450 4.449957 3.093528 9 C 7.764395 6.621542 5.421164 4.450708 3.183583 10 C 8.725452 7.474894 6.352712 5.192664 3.985336 11 C 9.376490 8.077453 7.078879 5.855043 4.830715 12 C 9.146053 7.899319 6.981999 5.857796 4.995121 13 C 8.233436 7.094197 6.145498 5.207173 4.380051 14 C 7.490801 6.407216 5.301562 4.458402 3.436326 15 H 6.946206 6.009743 4.897117 4.321772 3.418271 16 H 8.288577 7.234567 6.397613 5.599636 4.965270 17 H 9.840167 8.586542 7.771552 6.640470 5.904442 18 H 10.202650 8.860384 7.908474 6.618376 5.636124 19 N 9.270758 8.016892 6.879541 5.703985 4.464160 20 O 10.262677 8.960867 7.890498 6.643624 5.489751 21 O 8.835853 7.667725 6.472444 5.430448 4.142246 22 H 8.425597 7.479510 6.156615 5.475100 4.117539 23 H 6.726537 5.999453 4.674187 4.410220 3.283850 24 C 4.232966 3.663343 2.408119 2.778072 2.421678 25 C 2.849565 2.428142 1.401463 2.425925 2.800670 26 H 2.567631 2.729726 2.166841 3.413713 3.880491 27 H 4.888115 4.555327 3.388935 3.862788 3.406001 28 H 5.754514 4.449981 3.394611 2.127479 1.080618 29 H 3.947138 2.513723 2.144612 1.082047 2.142561 30 H 1.085962 2.015942 3.250598 4.336347 5.604772 31 H 1.091834 2.087552 2.722925 4.021976 5.045928 32 H 1.091933 2.088078 2.725889 4.037051 5.059349 6 7 8 9 10 6 C 0.000000 7 N 1.426408 0.000000 8 C 2.486425 1.298275 0.000000 9 C 3.124897 2.465978 1.467270 0.000000 10 C 4.232406 3.597988 2.500849 1.399912 0.000000 11 C 5.287115 4.831849 3.778644 2.438725 1.383876 12 C 5.457104 5.183017 4.262067 2.800723 2.386625 13 C 4.655125 4.479778 3.755137 2.415603 2.753570 14 C 3.422689 3.122092 2.482085 1.396384 2.397591 15 H 3.121753 2.959999 2.694616 2.150767 3.384260 16 H 5.225448 5.197601 4.618297 3.392247 3.836132 17 H 6.457562 6.252161 5.343705 3.882936 3.369098 18 H 6.180652 5.708889 4.632189 3.407066 2.133701 19 N 4.670396 3.899900 2.871072 2.463808 1.469077 20 O 5.826513 5.103792 4.075286 3.556558 2.313009 21 O 4.113558 3.225685 2.414129 2.683616 2.301694 22 H 3.389482 2.010928 1.082884 2.200240 2.911586 23 H 2.054518 1.016653 1.956269 3.333720 4.406168 24 C 1.393079 2.406576 3.634104 4.389531 5.583774 25 C 2.411227 3.689059 4.854738 5.391121 6.511974 26 H 3.384036 4.538681 5.750567 6.364438 7.535025 27 H 2.154464 2.613542 3.848999 4.822001 6.083681 28 H 2.164506 2.735962 2.906591 2.679153 3.157477 29 H 3.386432 4.613193 5.174222 4.949866 5.463246 30 H 5.997080 7.406712 8.431337 8.593617 9.478058 31 H 5.106707 6.428613 7.592053 8.042312 9.016259 32 H 5.109808 6.441560 7.506198 7.757394 8.826539 11 12 13 14 15 11 C 0.000000 12 C 1.390165 0.000000 13 C 2.410630 1.391494 0.000000 14 C 2.797618 2.416923 1.390817 0.000000 15 H 3.879921 3.395597 2.147361 1.082440 0.000000 16 H 3.391149 2.148283 1.082571 2.140935 2.463041 17 H 2.143010 1.082219 2.150078 3.396812 4.287654 18 H 1.081300 2.165782 3.402433 3.878488 4.960866 19 N 2.462004 3.731439 4.221807 3.735968 4.610890 20 O 2.739112 4.127300 4.929719 4.708360 5.664621 21 O 3.550669 4.684412 4.889212 4.076226 4.736914 22 H 4.201538 4.817853 4.433198 3.248523 3.467871 23 H 5.696528 6.101287 5.390085 4.010992 3.746454 24 C 6.610435 6.650338 5.690984 4.468154 3.887276 25 C 7.401692 7.328119 6.356472 5.303422 4.709367 26 H 8.431473 8.306630 7.266370 6.212644 5.513891 27 H 7.181415 7.232963 6.218709 4.920694 4.235526 28 H 3.948585 4.283380 3.938771 3.155619 3.479163 29 H 5.934959 5.925066 5.447298 4.936585 4.956075 30 H 10.038098 9.770989 8.913103 8.283801 7.788321 31 H 9.795659 9.689665 8.793621 7.921507 7.373430 32 H 9.453517 9.100473 8.066032 7.330682 6.660603 16 17 18 19 20 16 H 0.000000 17 H 2.477496 0.000000 18 H 4.300970 2.497205 0.000000 19 N 5.304329 4.602030 2.654720 0.000000 20 O 5.992455 4.791425 2.424147 1.211682 0.000000 21 O 5.947296 5.644421 3.876456 1.239038 2.172786 22 H 5.308534 5.875324 4.942951 2.965922 4.076733 23 H 6.081313 7.177184 6.536359 4.512681 5.689388 24 C 6.084334 7.618968 7.537534 6.031168 7.196879 25 C 6.617077 8.209116 8.307346 7.011340 8.123670 26 H 7.443325 9.174524 9.356881 8.033546 9.161152 27 H 6.593340 8.229443 8.129340 6.483822 7.677489 28 H 4.676108 5.182327 4.664776 3.586544 4.527113 29 H 5.813491 6.586459 6.585918 5.959398 6.757960 30 H 8.919663 10.390965 10.819334 10.030844 10.966315 31 H 8.941914 10.456082 10.611491 9.421096 10.428773 32 H 8.012127 9.783329 10.347886 9.497073 10.541784 21 22 23 24 25 21 O 0.000000 22 H 2.375905 0.000000 23 H 3.647748 2.182604 0.000000 24 C 5.390772 4.386930 2.545402 0.000000 25 C 6.447554 5.693549 3.906935 1.385007 0.000000 26 H 7.420637 6.514864 4.590018 2.132542 1.079937 27 H 5.748829 4.385437 2.364176 1.084734 2.136284 28 H 3.447826 3.906905 3.641271 3.405524 3.880652 29 H 5.835137 6.211533 5.363904 3.859525 3.396421 30 H 9.654762 9.384710 7.749749 5.279836 3.904267 31 H 8.852627 8.436864 6.576317 4.169185 2.845967 32 H 9.091181 8.413724 6.718482 4.173354 2.845087 26 27 28 29 30 26 H 0.000000 27 H 2.443509 0.000000 28 H 4.960362 4.305891 0.000000 29 H 4.298051 4.944154 2.462852 0.000000 30 H 3.649346 5.968604 6.463501 4.382096 0.000000 31 H 2.376693 4.695003 6.019352 4.428713 1.780488 32 H 2.370849 4.697828 6.047819 4.458759 1.780653 31 32 31 H 0.000000 32 H 1.793621 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.853361 0.607970 -0.566133 2 8 0 -4.538691 0.770338 -1.116020 3 6 0 -3.492081 0.202372 -0.506914 4 6 0 -2.246714 0.391375 -1.133647 5 6 0 -1.099617 -0.145234 -0.595204 6 6 0 -1.176971 -0.883627 0.590926 7 7 0 -0.035290 -1.497649 1.186057 8 6 0 1.223974 -1.182552 1.164005 9 6 0 1.785675 0.100769 0.727586 10 6 0 2.851949 0.160669 -0.177524 11 6 0 3.493647 1.346825 -0.487961 12 6 0 3.064200 2.518568 0.124535 13 6 0 2.003155 2.488198 1.024268 14 6 0 1.362850 1.290475 1.323998 15 1 0 0.550882 1.275323 2.039648 16 1 0 1.671386 3.401632 1.501267 17 1 0 3.554801 3.454892 -0.107427 18 1 0 4.302893 1.340299 -1.205100 19 7 0 3.258529 -1.075689 -0.858919 20 8 0 4.222096 -1.051222 -1.593162 21 8 0 2.564401 -2.076996 -0.633561 22 1 0 1.882785 -1.900989 1.635656 23 1 0 -0.249460 -2.365895 1.669652 24 6 0 -2.409019 -1.101777 1.203411 25 6 0 -3.564781 -0.557488 0.668427 26 1 0 -4.508961 -0.732573 1.162527 27 1 0 -2.471640 -1.690954 2.112035 28 1 0 -0.158975 -0.017313 -1.111505 29 1 0 -2.215726 0.950525 -2.059507 30 1 0 -6.514752 1.151377 -1.234401 31 1 0 -6.136309 -0.446369 -0.545833 32 1 0 -5.909481 1.037202 0.436328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7566477 0.1910955 0.1779888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1352.1701339643 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.51D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000020 0.000014 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) = -876.399180102 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0039 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 0.000002883 0.000002115 -0.000024420 2 8 -0.000005932 -0.000004328 0.000021069 3 6 0.000010913 0.000008393 -0.000010836 4 6 0.000001130 -0.000002320 0.000009296 5 6 -0.000007008 -0.000005128 -0.000005708 6 6 0.000022063 -0.000000140 0.000019792 7 7 -0.000007593 0.000006746 -0.000031537 8 6 0.000001964 0.000020467 -0.000000250 9 6 -0.000007069 -0.000021040 0.000000888 10 6 0.000000946 -0.000031643 -0.000005252 11 6 0.000008764 0.000020728 0.000011466 12 6 -0.000002706 -0.000004078 -0.000015426 13 6 -0.000005264 -0.000007626 0.000020816 14 6 0.000016235 0.000023781 -0.000011055 15 1 -0.000003898 -0.000001466 -0.000001379 16 1 -0.000002553 0.000001627 -0.000001461 17 1 0.000005085 -0.000000860 0.000001904 18 1 -0.000003991 -0.000000482 0.000002295 19 7 -0.000022508 -0.000006649 0.000014852 20 8 0.000004064 -0.000006006 -0.000000098 21 8 0.000010995 0.000026322 -0.000004457 22 1 0.000000031 -0.000012621 -0.000000313 23 1 0.000001706 -0.000006654 0.000002419 24 6 -0.000012050 -0.000003507 -0.000000717 25 6 -0.000006651 -0.000002431 -0.000002362 26 1 0.000001526 0.000001259 0.000001276 27 1 0.000001345 0.000002089 -0.000001172 28 1 -0.000001346 0.000004213 0.000002173 29 1 0.000001221 -0.000000225 -0.000000237 30 1 0.000000048 -0.000000803 0.000002648 31 1 -0.000001264 -0.000000622 0.000003426 32 1 -0.000001086 0.000000889 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031643 RMS 0.000010278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027015 RMS 0.000006612 Search for a local minimum. Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.51D-07 DEPred=-1.73D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 5.54D-03 DXMaxT set to 5.39D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00518 0.00889 0.01431 0.01764 Eigenvalues --- 0.01783 0.01957 0.02068 0.02121 0.02149 Eigenvalues --- 0.02162 0.02168 0.02176 0.02187 0.02190 Eigenvalues --- 0.02198 0.02206 0.02221 0.02237 0.02239 Eigenvalues --- 0.02241 0.02251 0.02410 0.02731 0.03156 Eigenvalues --- 0.03468 0.10160 0.10762 0.12252 0.14784 Eigenvalues --- 0.15822 0.15902 0.15988 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16015 Eigenvalues --- 0.16030 0.16085 0.20588 0.21823 0.22002 Eigenvalues --- 0.22361 0.22666 0.23806 0.23881 0.24086 Eigenvalues --- 0.24804 0.24851 0.24963 0.25083 0.27376 Eigenvalues --- 0.28126 0.33053 0.34142 0.34309 0.34369 Eigenvalues --- 0.35051 0.35235 0.35599 0.35612 0.35638 Eigenvalues --- 0.35689 0.35769 0.35839 0.35881 0.35999 Eigenvalues --- 0.39158 0.40692 0.41481 0.42069 0.42524 Eigenvalues --- 0.42711 0.43928 0.44567 0.45576 0.46255 Eigenvalues --- 0.46386 0.46756 0.47169 0.47653 0.48569 Eigenvalues --- 0.50277 0.53998 0.74686 0.81183 0.93257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.85901784D-08. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.02811 0.08215 -0.12391 -0.01561 0.05489 RFO-DIIS coefs: -0.01875 -0.01126 0.00439 0.00000 Iteration 1 RMS(Cart)= 0.00016925 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71035 0.00002 0.00002 0.00003 0.00005 2.71040 R2 2.05217 -0.00000 -0.00000 -0.00000 -0.00000 2.05217 R3 2.06327 -0.00000 -0.00000 -0.00000 -0.00001 2.06326 R4 2.06345 -0.00000 -0.00000 -0.00001 -0.00001 2.06345 R5 2.52757 0.00000 -0.00000 -0.00000 -0.00000 2.52756 R6 2.65871 0.00001 0.00001 0.00001 0.00002 2.65874 R7 2.64838 -0.00001 -0.00000 -0.00001 -0.00002 2.64836 R8 2.60049 -0.00000 -0.00002 0.00001 -0.00001 2.60047 R9 2.04477 -0.00000 0.00000 -0.00001 -0.00000 2.04477 R10 2.64434 0.00000 0.00001 -0.00000 0.00001 2.64436 R11 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04208 R12 2.69552 -0.00002 -0.00003 -0.00002 -0.00005 2.69547 R13 2.63254 0.00000 0.00001 0.00000 0.00001 2.63255 R14 2.45338 0.00001 0.00001 0.00000 0.00002 2.45340 R15 1.92120 -0.00000 -0.00000 -0.00000 -0.00001 1.92119 R16 2.77274 0.00001 0.00002 0.00000 0.00002 2.77276 R17 2.04635 -0.00000 0.00001 -0.00002 -0.00001 2.04635 R18 2.64545 0.00002 0.00002 -0.00001 0.00001 2.64546 R19 2.63878 -0.00001 -0.00000 -0.00002 -0.00002 2.63876 R20 2.61515 -0.00001 -0.00002 -0.00001 -0.00003 2.61511 R21 2.77615 0.00002 0.00003 0.00002 0.00006 2.77621 R22 2.62703 0.00001 0.00000 0.00002 0.00002 2.62705 R23 2.04336 0.00000 0.00000 0.00000 0.00001 2.04337 R24 2.62954 -0.00001 0.00000 -0.00002 -0.00002 2.62952 R25 2.04510 -0.00000 -0.00000 0.00000 -0.00000 2.04510 R26 2.62826 0.00001 -0.00001 0.00004 0.00003 2.62829 R27 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R28 2.04552 0.00000 0.00001 -0.00001 0.00000 2.04552 R29 2.28975 -0.00000 0.00001 -0.00000 0.00000 2.28975 R30 2.34144 0.00003 -0.00004 0.00005 0.00001 2.34145 R31 2.61728 -0.00000 -0.00000 0.00000 -0.00000 2.61728 R32 2.04985 0.00000 0.00000 0.00001 0.00001 2.04986 R33 2.04079 -0.00000 0.00000 -0.00001 -0.00000 2.04078 A1 1.83970 -0.00000 -0.00001 -0.00001 -0.00002 1.83968 A2 1.93263 -0.00000 -0.00001 -0.00002 -0.00003 1.93260 A3 1.93327 -0.00000 -0.00001 0.00000 -0.00001 1.93326 A4 1.91433 0.00000 0.00001 0.00000 0.00001 1.91435 A5 1.91446 0.00000 0.00001 0.00001 0.00002 1.91448 A6 1.92752 0.00000 0.00000 0.00002 0.00002 1.92754 A7 2.08815 -0.00001 -0.00001 -0.00001 -0.00002 2.08813 A8 2.01832 -0.00000 -0.00000 -0.00001 -0.00001 2.01830 A9 2.17920 0.00000 0.00000 0.00001 0.00002 2.17922 A10 2.08557 0.00000 -0.00000 -0.00000 -0.00000 2.08557 A11 2.10734 0.00000 -0.00001 0.00001 0.00001 2.10735 A12 2.06682 -0.00000 -0.00000 -0.00000 -0.00001 2.06681 A13 2.10881 -0.00000 0.00001 -0.00001 0.00000 2.10881 A14 2.08443 0.00000 0.00002 -0.00001 0.00001 2.08444 A15 2.08575 -0.00000 -0.00001 -0.00000 -0.00001 2.08574 A16 2.11247 0.00000 -0.00001 0.00001 0.00000 2.11247 A17 2.13715 0.00000 0.00001 0.00000 0.00002 2.13717 A18 2.09925 -0.00001 -0.00002 -0.00001 -0.00003 2.09922 A19 2.04544 0.00000 0.00000 0.00001 0.00002 2.04546 A20 2.29799 -0.00001 -0.00005 -0.00000 -0.00005 2.29794 A21 1.97957 0.00001 0.00002 0.00004 0.00005 1.97962 A22 2.00390 0.00000 0.00003 -0.00003 -0.00000 2.00389 A23 2.20018 0.00000 0.00002 -0.00000 0.00002 2.20020 A24 2.00610 0.00001 0.00000 0.00004 0.00004 2.00614 A25 2.06794 -0.00001 -0.00005 -0.00004 -0.00009 2.06785 A26 2.11919 0.00002 0.00003 0.00000 0.00003 2.11922 A27 2.09696 -0.00002 0.00001 -0.00005 -0.00004 2.09692 A28 2.06046 -0.00000 -0.00005 0.00004 -0.00000 2.06045 A29 2.13518 0.00000 0.00004 -0.00000 0.00003 2.13521 A30 2.06539 0.00002 -0.00002 0.00004 0.00001 2.06541 A31 2.08170 -0.00003 -0.00001 -0.00004 -0.00005 2.08165 A32 2.07188 -0.00000 -0.00001 -0.00002 -0.00003 2.07185 A33 2.08361 0.00000 0.00001 0.00002 0.00003 2.08364 A34 2.12762 0.00000 -0.00000 0.00000 0.00000 2.12762 A35 2.09676 0.00000 -0.00002 0.00002 -0.00000 2.09676 A36 2.08837 -0.00000 -0.00001 0.00000 -0.00001 2.08836 A37 2.09803 0.00000 0.00002 -0.00002 0.00001 2.09804 A38 2.10504 0.00000 0.00001 0.00001 0.00002 2.10506 A39 2.09459 -0.00000 0.00001 -0.00001 0.00000 2.09459 A40 2.08355 -0.00000 -0.00002 -0.00000 -0.00002 2.08352 A41 2.09700 -0.00001 0.00002 -0.00005 -0.00002 2.09698 A42 2.09162 0.00001 -0.00003 0.00006 0.00003 2.09165 A43 2.09426 0.00000 0.00001 -0.00001 -0.00000 2.09425 A44 2.07620 -0.00002 -0.00004 -0.00001 -0.00005 2.07615 A45 2.02718 0.00002 -0.00002 0.00006 0.00003 2.02722 A46 2.17978 -0.00000 0.00006 -0.00005 0.00001 2.17979 A47 2.10209 0.00001 0.00001 0.00002 0.00003 2.10212 A48 2.09947 -0.00000 -0.00000 -0.00001 -0.00001 2.09946 A49 2.08155 -0.00000 -0.00001 -0.00001 -0.00002 2.08153 A50 2.08717 -0.00000 0.00000 -0.00001 -0.00001 2.08716 A51 2.11410 0.00000 -0.00000 0.00002 0.00002 2.11411 A52 2.08190 -0.00000 0.00000 -0.00001 -0.00001 2.08189 D1 -3.13826 -0.00000 -0.00001 -0.00007 -0.00008 -3.13835 D2 -1.06924 -0.00000 -0.00001 -0.00009 -0.00009 -1.06933 D3 1.07541 -0.00000 -0.00002 -0.00007 -0.00009 1.07532 D4 3.11862 0.00000 0.00006 0.00003 0.00008 3.11870 D5 -0.00837 0.00000 0.00004 0.00000 0.00004 -0.00833 D6 3.13930 -0.00000 0.00001 -0.00006 -0.00006 3.13925 D7 -0.02456 -0.00000 -0.00002 -0.00003 -0.00005 -0.02461 D8 -0.01606 -0.00000 0.00003 -0.00004 -0.00002 -0.01607 D9 3.10327 0.00000 -0.00000 -0.00001 -0.00001 3.10326 D10 3.13647 0.00000 0.00001 0.00006 0.00007 3.13654 D11 0.00216 0.00000 -0.00000 0.00008 0.00007 0.00223 D12 0.01000 0.00000 -0.00001 0.00004 0.00002 0.01003 D13 -3.12431 0.00000 -0.00002 0.00005 0.00003 -3.12428 D14 -0.00281 -0.00000 -0.00001 0.00000 -0.00001 -0.00282 D15 3.10414 -0.00000 -0.00009 0.00001 -0.00008 3.10405 D16 -3.12159 -0.00000 0.00002 -0.00003 -0.00002 -3.12161 D17 -0.01465 -0.00000 -0.00006 -0.00003 -0.00009 -0.01474 D18 3.11213 0.00000 -0.00001 0.00008 0.00007 3.11220 D19 0.02778 0.00000 -0.00001 0.00004 0.00003 0.02780 D20 0.00573 0.00000 0.00007 0.00008 0.00015 0.00587 D21 -3.07862 0.00000 0.00006 0.00004 0.00010 -3.07852 D22 0.50149 -0.00000 -0.00017 0.00001 -0.00016 0.50133 D23 -2.57233 -0.00000 -0.00005 -0.00005 -0.00010 -2.57243 D24 -2.69568 0.00000 -0.00016 0.00004 -0.00012 -2.69580 D25 0.51368 0.00000 -0.00005 -0.00001 -0.00006 0.51362 D26 -0.03399 -0.00000 0.00003 -0.00005 -0.00002 -0.03401 D27 3.12007 -0.00000 0.00003 -0.00006 -0.00003 3.12004 D28 -3.12127 -0.00000 0.00002 -0.00008 -0.00006 -3.12134 D29 0.03279 -0.00000 0.00003 -0.00010 -0.00007 0.03271 D30 0.24744 0.00001 0.00031 -0.00002 0.00028 0.24772 D31 -3.04074 -0.00000 0.00012 -0.00009 0.00004 -3.04070 D32 -2.96267 0.00001 0.00019 0.00004 0.00023 -2.96244 D33 0.03234 -0.00000 0.00000 -0.00002 -0.00002 0.03232 D34 -2.28772 -0.00000 -0.00020 -0.00005 -0.00025 -2.28797 D35 0.97927 -0.00000 -0.00013 -0.00001 -0.00014 0.97914 D36 1.00512 0.00000 -0.00001 0.00001 -0.00000 1.00512 D37 -2.01106 0.00001 0.00006 0.00005 0.00011 -2.01095 D38 -3.01284 0.00000 0.00016 -0.00001 0.00015 -3.01269 D39 0.17500 0.00001 0.00014 0.00010 0.00024 0.17524 D40 0.00588 0.00000 0.00009 -0.00005 0.00004 0.00592 D41 -3.08947 0.00000 0.00007 0.00006 0.00013 -3.08933 D42 3.01011 -0.00000 -0.00013 -0.00001 -0.00014 3.00997 D43 -0.10491 -0.00000 -0.00011 -0.00007 -0.00018 -0.10509 D44 -0.01024 -0.00000 -0.00007 0.00004 -0.00003 -0.01028 D45 -3.12526 -0.00000 -0.00005 -0.00003 -0.00008 -3.12533 D46 0.00268 -0.00000 -0.00003 0.00004 0.00001 0.00270 D47 -3.12599 0.00000 -0.00004 0.00010 0.00007 -3.12593 D48 3.09762 -0.00000 -0.00001 -0.00007 -0.00008 3.09754 D49 -0.03106 -0.00000 -0.00002 -0.00001 -0.00003 -0.03109 D50 -3.07746 0.00000 -0.00015 -0.00001 -0.00016 -3.07762 D51 0.07133 -0.00000 -0.00018 -0.00004 -0.00022 0.07112 D52 0.10892 0.00001 -0.00017 0.00010 -0.00007 0.10885 D53 -3.02547 -0.00000 -0.00019 0.00007 -0.00013 -3.02560 D54 -0.00695 -0.00000 -0.00006 -0.00001 -0.00007 -0.00702 D55 -3.14104 -0.00000 -0.00006 -0.00005 -0.00010 -3.14115 D56 3.12139 -0.00000 -0.00005 -0.00007 -0.00012 3.12126 D57 -0.01271 -0.00000 -0.00005 -0.00011 -0.00016 -0.01287 D58 0.00260 0.00000 0.00008 -0.00001 0.00007 0.00267 D59 3.13991 0.00000 0.00009 0.00001 0.00010 3.14002 D60 3.13665 0.00000 0.00008 0.00003 0.00011 3.13676 D61 -0.00922 0.00000 0.00009 0.00005 0.00014 -0.00908 D62 0.00621 -0.00000 -0.00001 -0.00001 -0.00002 0.00619 D63 3.12119 0.00000 -0.00004 0.00006 0.00002 3.12121 D64 -3.13113 -0.00000 -0.00002 -0.00003 -0.00005 -3.13118 D65 -0.01616 0.00000 -0.00005 0.00004 -0.00001 -0.01617 D66 0.01481 0.00000 -0.00001 0.00001 -0.00001 0.01480 D67 -3.13393 -0.00000 -0.00000 -0.00001 -0.00001 -3.13394 D68 -3.13912 0.00000 -0.00002 0.00002 0.00000 -3.13912 D69 -0.00468 0.00000 -0.00001 0.00001 -0.00000 -0.00468 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.410877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,30) 1.086 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3375 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,25) 1.4015 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3761 -DE/DX = 0.0 ! ! R9 R(4,29) 1.082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0806 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4264 -DE/DX = 0.0 ! ! R13 R(6,24) 1.3931 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2983 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0167 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4673 -DE/DX = 0.0 ! ! R17 R(8,22) 1.0829 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3999 -DE/DX = 0.0 ! ! R19 R(9,14) 1.3964 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3839 -DE/DX = 0.0 ! ! R21 R(10,19) 1.4691 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3902 -DE/DX = 0.0 ! ! R23 R(11,18) 1.0813 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3915 -DE/DX = 0.0 ! ! R25 R(12,17) 1.0822 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3908 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0826 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0824 -DE/DX = 0.0 ! ! R29 R(19,20) 1.2117 -DE/DX = 0.0 ! ! R30 R(19,21) 1.239 -DE/DX = 0.0 ! ! R31 R(24,25) 1.385 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0847 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.4072 -DE/DX = 0.0 ! ! A2 A(2,1,31) 110.7315 -DE/DX = 0.0 ! ! A3 A(2,1,32) 110.7683 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.6831 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.6908 -DE/DX = 0.0 ! ! A6 A(31,1,32) 110.4388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6421 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.641 -DE/DX = 0.0 ! ! A9 A(2,3,25) 124.8592 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.4946 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.7418 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.4199 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.8258 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4292 -DE/DX = 0.0 ! ! A15 A(4,5,28) 119.5045 -DE/DX = 0.0 ! ! A16 A(6,5,28) 121.0358 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.4498 -DE/DX = 0.0 ! ! A18 A(5,6,24) 120.2782 -DE/DX = 0.0 ! ! A19 A(7,6,24) 117.1951 -DE/DX = 0.0 ! ! A20 A(6,7,8) 131.6651 -DE/DX = 0.0 ! ! A21 A(6,7,23) 113.4207 -DE/DX = 0.0 ! ! A22 A(8,7,23) 114.8149 -DE/DX = 0.0 ! ! A23 A(7,8,9) 126.061 -DE/DX = 0.0 ! ! A24 A(7,8,22) 114.941 -DE/DX = 0.0 ! ! A25 A(9,8,22) 118.4843 -DE/DX = 0.0 ! ! A26 A(8,9,10) 121.4204 -DE/DX = 0.0 ! ! A27 A(8,9,14) 120.1471 -DE/DX = 0.0 ! ! A28 A(10,9,14) 118.0555 -DE/DX = 0.0 ! ! A29 A(9,10,11) 122.3368 -DE/DX = 0.0 ! ! A30 A(9,10,19) 118.3382 -DE/DX = 0.0 ! ! A31 A(11,10,19) 119.2728 -DE/DX = 0.0 ! ! A32 A(10,11,12) 118.7099 -DE/DX = 0.0 ! ! A33 A(10,11,18) 119.3822 -DE/DX = 0.0 ! ! A34 A(12,11,18) 121.9036 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.1354 -DE/DX = 0.0 ! ! A36 A(11,12,17) 119.6548 -DE/DX = 0.0 ! ! A37 A(13,12,17) 120.2084 -DE/DX = 0.0 ! ! A38 A(12,13,14) 120.6099 -DE/DX = 0.0 ! ! A39 A(12,13,16) 120.0113 -DE/DX = 0.0 ! ! A40 A(14,13,16) 119.3783 -DE/DX = 0.0 ! ! A41 A(9,14,13) 120.1494 -DE/DX = 0.0 ! ! A42 A(9,14,15) 119.8411 -DE/DX = 0.0 ! ! A43 A(13,14,15) 119.992 -DE/DX = 0.0 ! ! A44 A(10,19,20) 118.9573 -DE/DX = 0.0 ! ! A45 A(10,19,21) 116.1491 -DE/DX = 0.0 ! ! A46 A(20,19,21) 124.8922 -DE/DX = 0.0 ! ! A47 A(6,24,25) 120.4411 -DE/DX = 0.0 ! ! A48 A(6,24,27) 120.291 -DE/DX = 0.0 ! ! A49 A(25,24,27) 119.264 -DE/DX = 0.0 ! ! A50 A(3,25,24) 119.586 -DE/DX = 0.0 ! ! A51 A(3,25,26) 121.1287 -DE/DX = 0.0 ! ! A52 A(24,25,26) 119.2839 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.8091 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2627 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.6164 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.6839 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) -0.4794 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8687 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -1.4072 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) -0.92 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) 177.8041 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) 179.7066 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) 0.1238 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) 0.5731 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) -179.0096 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1608 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 177.854 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -178.8541 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.8392 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.3117 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) 1.5916 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 0.328 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) -176.3921 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 28.7334 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) -147.3838 -DE/DX = 0.0 ! ! D24 D(24,6,7,8) -154.4511 -DE/DX = 0.0 ! ! D25 D(24,6,7,23) 29.4318 -DE/DX = 0.0 ! ! D26 D(5,6,24,25) -1.9475 -DE/DX = 0.0 ! ! D27 D(5,6,24,27) 178.7669 -DE/DX = 0.0 ! ! D28 D(7,6,24,25) -178.8359 -DE/DX = 0.0 ! ! D29 D(7,6,24,27) 1.8785 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 14.1772 -DE/DX = 0.0 ! ! D31 D(6,7,8,22) -174.2215 -DE/DX = 0.0 ! ! D32 D(23,7,8,9) -169.7482 -DE/DX = 0.0 ! ! D33 D(23,7,8,22) 1.8531 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -131.077 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 56.1083 -DE/DX = 0.0 ! ! D36 D(22,8,9,10) 57.5893 -DE/DX = 0.0 ! ! D37 D(22,8,9,14) -115.2254 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) -172.6228 -DE/DX = 0.0 ! ! D39 D(8,9,10,19) 10.0266 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) 0.3372 -DE/DX = 0.0 ! ! D41 D(14,9,10,19) -177.0135 -DE/DX = 0.0 ! ! D42 D(8,9,14,13) 172.4663 -DE/DX = 0.0 ! ! D43 D(8,9,14,15) -6.011 -DE/DX = 0.0 ! ! D44 D(10,9,14,13) -0.5867 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) -179.0641 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) 0.1538 -DE/DX = 0.0 ! ! D47 D(9,10,11,18) -179.1062 -DE/DX = 0.0 ! ! D48 D(19,10,11,12) 177.4805 -DE/DX = 0.0 ! ! D49 D(19,10,11,18) -1.7794 -DE/DX = 0.0 ! ! D50 D(9,10,19,20) -176.3254 -DE/DX = 0.0 ! ! D51 D(9,10,19,21) 4.087 -DE/DX = 0.0 ! ! D52 D(11,10,19,20) 6.2407 -DE/DX = 0.0 ! ! D53 D(11,10,19,21) -173.3468 -DE/DX = 0.0 ! ! D54 D(10,11,12,13) -0.3981 -DE/DX = 0.0 ! ! D55 D(10,11,12,17) -179.9686 -DE/DX = 0.0 ! ! D56 D(18,11,12,13) 178.8423 -DE/DX = 0.0 ! ! D57 D(18,11,12,17) -0.7282 -DE/DX = 0.0 ! ! D58 D(11,12,13,14) 0.1487 -DE/DX = 0.0 ! ! D59 D(11,12,13,16) 179.9038 -DE/DX = 0.0 ! ! D60 D(17,12,13,14) 179.7169 -DE/DX = 0.0 ! ! D61 D(17,12,13,16) -0.528 -DE/DX = 0.0 ! ! D62 D(12,13,14,9) 0.3558 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) 178.8309 -DE/DX = 0.0 ! ! D64 D(16,13,14,9) -179.4008 -DE/DX = 0.0 ! ! D65 D(16,13,14,15) -0.9257 -DE/DX = 0.0 ! ! D66 D(6,24,25,3) 0.8485 -DE/DX = 0.0 ! ! D67 D(6,24,25,26) -179.561 -DE/DX = 0.0 ! ! D68 D(27,24,25,3) -179.8586 -DE/DX = 0.0 ! ! D69 D(27,24,25,26) -0.2681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031779 0.403059 -0.081187 2 8 0 -0.000190 0.040203 1.306052 3 6 0 1.170379 -0.004617 1.951612 4 6 0 1.100821 -0.341933 3.315737 5 6 0 2.242534 -0.421054 4.079892 6 6 0 3.484764 -0.165599 3.488521 7 7 0 4.704612 -0.194868 4.227273 8 6 0 5.057920 -0.861370 5.283902 9 6 0 4.351878 -2.014406 5.853898 10 6 0 4.049683 -2.083181 7.219072 11 6 0 3.520410 -3.220374 7.803688 12 6 0 3.284323 -4.333622 7.005251 13 6 0 3.570784 -4.290603 5.644242 14 6 0 4.097556 -3.139876 5.067434 15 1 0 4.334363 -3.123670 4.011338 16 1 0 3.387604 -5.159217 5.024633 17 1 0 2.870284 -5.230900 7.446456 18 1 0 3.291337 -3.216103 8.860436 19 7 0 4.252087 -0.881462 8.039494 20 8 0 4.058511 -0.947067 9.233813 21 8 0 4.607525 0.139513 7.434111 22 1 0 6.030965 -0.602883 5.682657 23 1 0 5.398375 0.466403 3.888160 24 6 0 3.562052 0.198230 2.146014 25 6 0 2.415956 0.272094 1.371899 26 1 0 2.498280 0.549138 0.331354 27 1 0 4.523152 0.415711 1.692541 28 1 0 2.163105 -0.647595 5.133508 29 1 0 0.127079 -0.516908 3.753956 30 1 0 -1.079577 0.369049 -0.364518 31 1 0 0.355519 1.413675 -0.225260 32 1 0 0.535030 -0.311673 -0.681356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434258 0.000000 3 C 2.396593 1.337531 0.000000 4 C 3.657443 2.323163 1.406931 0.000000 5 C 4.813132 3.596770 2.419196 1.376118 0.000000 6 C 5.043042 4.117090 2.782873 2.396692 1.399326 7 N 6.430688 5.542919 4.207806 3.720193 2.476835 8 C 7.502533 6.497738 5.191450 4.449957 3.093528 9 C 7.764395 6.621542 5.421164 4.450708 3.183583 10 C 8.725452 7.474894 6.352712 5.192664 3.985336 11 C 9.376490 8.077453 7.078879 5.855043 4.830715 12 C 9.146053 7.899319 6.981999 5.857796 4.995121 13 C 8.233436 7.094197 6.145498 5.207173 4.380051 14 C 7.490801 6.407216 5.301562 4.458402 3.436326 15 H 6.946206 6.009743 4.897117 4.321772 3.418271 16 H 8.288577 7.234567 6.397613 5.599636 4.965270 17 H 9.840167 8.586542 7.771552 6.640470 5.904442 18 H 10.202650 8.860384 7.908474 6.618376 5.636124 19 N 9.270758 8.016892 6.879541 5.703985 4.464160 20 O 10.262677 8.960867 7.890498 6.643624 5.489751 21 O 8.835853 7.667725 6.472444 5.430448 4.142246 22 H 8.425597 7.479510 6.156615 5.475100 4.117539 23 H 6.726537 5.999453 4.674187 4.410220 3.283850 24 C 4.232966 3.663343 2.408119 2.778072 2.421678 25 C 2.849565 2.428142 1.401463 2.425925 2.800670 26 H 2.567631 2.729726 2.166841 3.413713 3.880491 27 H 4.888115 4.555327 3.388935 3.862788 3.406001 28 H 5.754514 4.449981 3.394611 2.127479 1.080618 29 H 3.947138 2.513723 2.144612 1.082047 2.142561 30 H 1.085962 2.015942 3.250598 4.336347 5.604772 31 H 1.091834 2.087552 2.722925 4.021976 5.045928 32 H 1.091933 2.088078 2.725889 4.037051 5.059349 6 7 8 9 10 6 C 0.000000 7 N 1.426408 0.000000 8 C 2.486425 1.298275 0.000000 9 C 3.124897 2.465978 1.467270 0.000000 10 C 4.232406 3.597988 2.500849 1.399912 0.000000 11 C 5.287115 4.831849 3.778644 2.438725 1.383876 12 C 5.457104 5.183017 4.262067 2.800723 2.386625 13 C 4.655125 4.479778 3.755137 2.415603 2.753570 14 C 3.422689 3.122092 2.482085 1.396384 2.397591 15 H 3.121753 2.959999 2.694616 2.150767 3.384260 16 H 5.225448 5.197601 4.618297 3.392247 3.836132 17 H 6.457562 6.252161 5.343705 3.882936 3.369098 18 H 6.180652 5.708889 4.632189 3.407066 2.133701 19 N 4.670396 3.899900 2.871072 2.463808 1.469077 20 O 5.826513 5.103792 4.075286 3.556558 2.313009 21 O 4.113558 3.225685 2.414129 2.683616 2.301694 22 H 3.389482 2.010928 1.082884 2.200240 2.911586 23 H 2.054518 1.016653 1.956269 3.333720 4.406168 24 C 1.393079 2.406576 3.634104 4.389531 5.583774 25 C 2.411227 3.689059 4.854738 5.391121 6.511974 26 H 3.384036 4.538681 5.750567 6.364438 7.535025 27 H 2.154464 2.613542 3.848999 4.822001 6.083681 28 H 2.164506 2.735962 2.906591 2.679153 3.157477 29 H 3.386432 4.613193 5.174222 4.949866 5.463246 30 H 5.997080 7.406712 8.431337 8.593617 9.478058 31 H 5.106707 6.428613 7.592053 8.042312 9.016259 32 H 5.109808 6.441560 7.506198 7.757394 8.826539 11 12 13 14 15 11 C 0.000000 12 C 1.390165 0.000000 13 C 2.410630 1.391494 0.000000 14 C 2.797618 2.416923 1.390817 0.000000 15 H 3.879921 3.395597 2.147361 1.082440 0.000000 16 H 3.391149 2.148283 1.082571 2.140935 2.463041 17 H 2.143010 1.082219 2.150078 3.396812 4.287654 18 H 1.081300 2.165782 3.402433 3.878488 4.960866 19 N 2.462004 3.731439 4.221807 3.735968 4.610890 20 O 2.739112 4.127300 4.929719 4.708360 5.664621 21 O 3.550669 4.684412 4.889212 4.076226 4.736914 22 H 4.201538 4.817853 4.433198 3.248523 3.467871 23 H 5.696528 6.101287 5.390085 4.010992 3.746454 24 C 6.610435 6.650338 5.690984 4.468154 3.887276 25 C 7.401692 7.328119 6.356472 5.303422 4.709367 26 H 8.431473 8.306630 7.266370 6.212644 5.513891 27 H 7.181415 7.232963 6.218709 4.920694 4.235526 28 H 3.948585 4.283380 3.938771 3.155619 3.479163 29 H 5.934959 5.925066 5.447298 4.936585 4.956075 30 H 10.038098 9.770989 8.913103 8.283801 7.788321 31 H 9.795659 9.689665 8.793621 7.921507 7.373430 32 H 9.453517 9.100473 8.066032 7.330682 6.660603 16 17 18 19 20 16 H 0.000000 17 H 2.477496 0.000000 18 H 4.300970 2.497205 0.000000 19 N 5.304329 4.602030 2.654720 0.000000 20 O 5.992455 4.791425 2.424147 1.211682 0.000000 21 O 5.947296 5.644421 3.876456 1.239038 2.172786 22 H 5.308534 5.875324 4.942951 2.965922 4.076733 23 H 6.081313 7.177184 6.536359 4.512681 5.689388 24 C 6.084334 7.618968 7.537534 6.031168 7.196879 25 C 6.617077 8.209116 8.307346 7.011340 8.123670 26 H 7.443325 9.174524 9.356881 8.033546 9.161152 27 H 6.593340 8.229443 8.129340 6.483822 7.677489 28 H 4.676108 5.182327 4.664776 3.586544 4.527113 29 H 5.813491 6.586459 6.585918 5.959398 6.757960 30 H 8.919663 10.390965 10.819334 10.030844 10.966315 31 H 8.941914 10.456082 10.611491 9.421096 10.428773 32 H 8.012127 9.783329 10.347886 9.497073 10.541784 21 22 23 24 25 21 O 0.000000 22 H 2.375905 0.000000 23 H 3.647748 2.182604 0.000000 24 C 5.390772 4.386930 2.545402 0.000000 25 C 6.447554 5.693549 3.906935 1.385007 0.000000 26 H 7.420637 6.514864 4.590018 2.132542 1.079937 27 H 5.748829 4.385437 2.364176 1.084734 2.136284 28 H 3.447826 3.906905 3.641271 3.405524 3.880652 29 H 5.835137 6.211533 5.363904 3.859525 3.396421 30 H 9.654762 9.384710 7.749749 5.279836 3.904267 31 H 8.852627 8.436864 6.576317 4.169185 2.845967 32 H 9.091181 8.413724 6.718482 4.173354 2.845087 26 27 28 29 30 26 H 0.000000 27 H 2.443509 0.000000 28 H 4.960362 4.305891 0.000000 29 H 4.298051 4.944154 2.462852 0.000000 30 H 3.649346 5.968604 6.463501 4.382096 0.000000 31 H 2.376693 4.695003 6.019352 4.428713 1.780488 32 H 2.370849 4.697828 6.047819 4.458759 1.780653 31 32 31 H 0.000000 32 H 1.793621 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.853361 0.607970 -0.566133 2 8 0 -4.538691 0.770338 -1.116020 3 6 0 -3.492081 0.202372 -0.506914 4 6 0 -2.246714 0.391375 -1.133647 5 6 0 -1.099617 -0.145234 -0.595204 6 6 0 -1.176971 -0.883627 0.590926 7 7 0 -0.035290 -1.497649 1.186057 8 6 0 1.223974 -1.182552 1.164005 9 6 0 1.785675 0.100769 0.727586 10 6 0 2.851949 0.160669 -0.177524 11 6 0 3.493647 1.346825 -0.487961 12 6 0 3.064200 2.518568 0.124535 13 6 0 2.003155 2.488198 1.024268 14 6 0 1.362850 1.290475 1.323998 15 1 0 0.550882 1.275323 2.039648 16 1 0 1.671386 3.401632 1.501267 17 1 0 3.554801 3.454892 -0.107427 18 1 0 4.302893 1.340299 -1.205100 19 7 0 3.258529 -1.075689 -0.858919 20 8 0 4.222096 -1.051222 -1.593162 21 8 0 2.564401 -2.076996 -0.633561 22 1 0 1.882785 -1.900989 1.635656 23 1 0 -0.249460 -2.365895 1.669652 24 6 0 -2.409019 -1.101777 1.203411 25 6 0 -3.564781 -0.557488 0.668427 26 1 0 -4.508961 -0.732573 1.162527 27 1 0 -2.471640 -1.690954 2.112035 28 1 0 -0.158975 -0.017313 -1.111505 29 1 0 -2.215726 0.950525 -2.059507 30 1 0 -6.514752 1.151377 -1.234401 31 1 0 -6.136309 -0.446369 -0.545833 32 1 0 -5.909481 1.037202 0.436328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7566477 0.1910955 0.1779888 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30133 -19.30123 -19.28636 -14.69377 -14.57446 Alpha occ. eigenvalues -- -10.43552 -10.38615 -10.37859 -10.37066 -10.36985 Alpha occ. eigenvalues -- -10.34572 -10.33943 -10.33609 -10.33475 -10.33396 Alpha occ. eigenvalues -- -10.33116 -10.32764 -10.31424 -10.31152 -1.37617 Alpha occ. eigenvalues -- -1.20418 -1.20342 -1.17275 -1.04526 -1.00843 Alpha occ. eigenvalues -- -0.95458 -0.94747 -0.91284 -0.90329 -0.86638 Alpha occ. eigenvalues -- -0.84430 -0.81629 -0.78353 -0.77739 -0.75388 Alpha occ. eigenvalues -- -0.73617 -0.72329 -0.70924 -0.68391 -0.67759 Alpha occ. eigenvalues -- -0.66285 -0.66061 -0.64118 -0.63425 -0.62263 Alpha occ. eigenvalues -- -0.60811 -0.59523 -0.59398 -0.58847 -0.57860 Alpha occ. eigenvalues -- -0.57620 -0.55127 -0.54317 -0.53716 -0.52959 Alpha occ. eigenvalues -- -0.52027 -0.51320 -0.50379 -0.46791 -0.46098 Alpha occ. eigenvalues -- -0.45890 -0.45322 -0.44163 -0.42599 -0.42438 Alpha occ. eigenvalues -- -0.40470 -0.36312 Alpha virt. eigenvalues -- -0.24637 -0.22469 -0.17570 -0.16183 -0.14541 Alpha virt. eigenvalues -- -0.14304 -0.12512 -0.10706 -0.09898 -0.09406 Alpha virt. eigenvalues -- -0.08352 -0.08067 -0.07636 -0.06536 -0.06051 Alpha virt. eigenvalues -- -0.05787 -0.05316 -0.04851 -0.04419 -0.03893 Alpha virt. eigenvalues -- -0.03553 -0.02890 -0.02320 -0.01956 -0.01557 Alpha virt. eigenvalues -- -0.01392 -0.01255 -0.00383 -0.00199 -0.00084 Alpha virt. eigenvalues -- 0.00325 0.00614 0.01012 0.01529 0.02217 Alpha virt. eigenvalues -- 0.02384 0.02976 0.03157 0.03553 0.03807 Alpha virt. eigenvalues -- 0.04301 0.04552 0.04759 0.05074 0.05345 Alpha virt. eigenvalues -- 0.05450 0.06103 0.06761 0.06984 0.07143 Alpha virt. eigenvalues -- 0.07481 0.07974 0.08300 0.08600 0.08950 Alpha virt. eigenvalues -- 0.09020 0.09156 0.09681 0.10026 0.10175 Alpha virt. eigenvalues -- 0.10670 0.10891 0.11135 0.11537 0.11715 Alpha virt. eigenvalues -- 0.12001 0.12351 0.12716 0.12785 0.13570 Alpha virt. eigenvalues -- 0.13802 0.13854 0.14271 0.14578 0.14856 Alpha virt. eigenvalues -- 0.15123 0.15351 0.15969 0.16054 0.16341 Alpha virt. eigenvalues -- 0.16757 0.16844 0.17563 0.17750 0.18235 Alpha virt. eigenvalues -- 0.18417 0.18831 0.19465 0.19610 0.20196 Alpha virt. eigenvalues -- 0.20439 0.20651 0.21315 0.22026 0.22486 Alpha virt. eigenvalues -- 0.22807 0.24092 0.24138 0.24579 0.25341 Alpha virt. eigenvalues -- 0.25562 0.26538 0.26872 0.28117 0.28898 Alpha virt. eigenvalues -- 0.30160 0.30768 0.31164 0.32182 0.33363 Alpha virt. eigenvalues -- 0.33824 0.34832 0.35936 0.36207 0.37228 Alpha virt. eigenvalues -- 0.37718 0.38053 0.38182 0.38408 0.39325 Alpha virt. eigenvalues -- 0.40066 0.40539 0.41367 0.42061 0.42550 Alpha virt. eigenvalues -- 0.42773 0.43190 0.43245 0.44018 0.45091 Alpha virt. eigenvalues -- 0.45253 0.45771 0.46220 0.46906 0.47401 Alpha virt. eigenvalues -- 0.47832 0.48117 0.48632 0.49262 0.49488 Alpha virt. eigenvalues -- 0.50500 0.50745 0.51169 0.51718 0.52271 Alpha virt. eigenvalues -- 0.52630 0.53334 0.54123 0.54131 0.54522 Alpha virt. eigenvalues -- 0.55094 0.55730 0.56428 0.57066 0.57673 Alpha virt. eigenvalues -- 0.57790 0.58052 0.59015 0.59081 0.60455 Alpha virt. eigenvalues -- 0.61208 0.61719 0.63113 0.63341 0.63626 Alpha virt. eigenvalues -- 0.63810 0.64363 0.64777 0.65558 0.65595 Alpha virt. eigenvalues -- 0.66650 0.66871 0.67469 0.67931 0.68384 Alpha virt. eigenvalues -- 0.68991 0.69775 0.70902 0.71297 0.71568 Alpha virt. eigenvalues -- 0.72025 0.72630 0.72915 0.73085 0.73907 Alpha virt. eigenvalues -- 0.74636 0.75292 0.76209 0.77119 0.77406 Alpha virt. eigenvalues -- 0.78000 0.79936 0.80190 0.81728 0.82767 Alpha virt. eigenvalues -- 0.83141 0.84548 0.85819 0.86640 0.87483 Alpha virt. eigenvalues -- 0.88141 0.89718 0.91144 0.92270 0.92506 Alpha virt. eigenvalues -- 0.93527 0.95117 0.95710 0.97168 0.97655 Alpha virt. eigenvalues -- 0.99366 0.99585 1.00916 1.01535 1.02505 Alpha virt. eigenvalues -- 1.03595 1.04773 1.05220 1.05664 1.06082 Alpha virt. eigenvalues -- 1.06914 1.07188 1.08205 1.08385 1.08796 Alpha virt. eigenvalues -- 1.10779 1.10942 1.11668 1.11730 1.12535 Alpha virt. eigenvalues -- 1.14334 1.14803 1.16104 1.17089 1.17461 Alpha virt. eigenvalues -- 1.17938 1.19120 1.20467 1.20953 1.21998 Alpha virt. eigenvalues -- 1.22663 1.23279 1.24104 1.24622 1.25678 Alpha virt. eigenvalues -- 1.26417 1.27857 1.28385 1.29326 1.30582 Alpha virt. eigenvalues -- 1.30741 1.32454 1.32746 1.33498 1.34712 Alpha virt. eigenvalues -- 1.36378 1.38005 1.39628 1.40569 1.42193 Alpha virt. eigenvalues -- 1.42632 1.43605 1.44780 1.46592 1.47046 Alpha virt. eigenvalues -- 1.48998 1.49567 1.50673 1.51799 1.52630 Alpha virt. eigenvalues -- 1.53184 1.53752 1.55945 1.57129 1.57244 Alpha virt. eigenvalues -- 1.58942 1.60074 1.60623 1.62976 1.63587 Alpha virt. eigenvalues -- 1.64419 1.66868 1.67869 1.69764 1.70244 Alpha virt. eigenvalues -- 1.72061 1.72637 1.74641 1.75242 1.76330 Alpha virt. eigenvalues -- 1.77140 1.79568 1.80172 1.81388 1.83435 Alpha virt. eigenvalues -- 1.84715 1.86970 1.89725 1.90552 1.94293 Alpha virt. eigenvalues -- 1.95592 1.97206 2.00992 2.02759 2.05086 Alpha virt. eigenvalues -- 2.06076 2.08543 2.09341 2.11416 2.13258 Alpha virt. eigenvalues -- 2.14864 2.15101 2.16027 2.17186 2.21149 Alpha virt. eigenvalues -- 2.22513 2.23673 2.27724 2.28458 2.29860 Alpha virt. eigenvalues -- 2.32774 2.35049 2.40327 2.43039 2.46316 Alpha virt. eigenvalues -- 2.47721 2.48080 2.49055 2.51237 2.51703 Alpha virt. eigenvalues -- 2.52364 2.53286 2.53452 2.54838 2.55619 Alpha virt. eigenvalues -- 2.58436 2.58711 2.59951 2.62042 2.62833 Alpha virt. eigenvalues -- 2.64410 2.65173 2.65529 2.66471 2.67659 Alpha virt. eigenvalues -- 2.68489 2.69830 2.70336 2.70903 2.72008 Alpha virt. eigenvalues -- 2.73363 2.76328 2.77741 2.78119 2.79168 Alpha virt. eigenvalues -- 2.80781 2.83629 2.84702 2.88615 2.90067 Alpha virt. eigenvalues -- 2.92629 2.93164 2.94211 2.96693 2.97420 Alpha virt. eigenvalues -- 2.98328 2.99211 3.00007 3.01704 3.03016 Alpha virt. eigenvalues -- 3.04264 3.05628 3.06404 3.07827 3.09081 Alpha virt. eigenvalues -- 3.11752 3.12491 3.13868 3.14538 3.15091 Alpha virt. eigenvalues -- 3.15990 3.16560 3.18473 3.18899 3.19238 Alpha virt. eigenvalues -- 3.21865 3.22748 3.24433 3.25332 3.25762 Alpha virt. eigenvalues -- 3.27462 3.28474 3.29174 3.29402 3.30979 Alpha virt. eigenvalues -- 3.31782 3.33040 3.34066 3.36003 3.36195 Alpha virt. eigenvalues -- 3.38367 3.38448 3.39627 3.40872 3.42473 Alpha virt. eigenvalues -- 3.43365 3.44522 3.44911 3.45456 3.46420 Alpha virt. eigenvalues -- 3.47737 3.47970 3.49479 3.50033 3.50553 Alpha virt. eigenvalues -- 3.51440 3.52925 3.54001 3.54504 3.55783 Alpha virt. eigenvalues -- 3.58610 3.60009 3.60928 3.62373 3.62546 Alpha virt. eigenvalues -- 3.63755 3.64214 3.65771 3.67935 3.69738 Alpha virt. eigenvalues -- 3.70818 3.71868 3.72759 3.74832 3.77082 Alpha virt. eigenvalues -- 3.78044 3.79427 3.79923 3.80735 3.82287 Alpha virt. eigenvalues -- 3.83342 3.84708 3.86608 3.87400 3.88523 Alpha virt. eigenvalues -- 3.93684 3.98684 3.98962 4.00650 4.03445 Alpha virt. eigenvalues -- 4.04815 4.06589 4.14335 4.20112 4.22771 Alpha virt. eigenvalues -- 4.32362 4.39964 4.41372 4.42661 4.47093 Alpha virt. eigenvalues -- 4.53772 4.64144 4.65382 4.67867 4.68125 Alpha virt. eigenvalues -- 4.69422 4.72093 4.82548 4.85897 4.89669 Alpha virt. eigenvalues -- 4.91186 4.92004 4.93467 4.94649 4.96476 Alpha virt. eigenvalues -- 5.03242 5.05065 5.13077 5.15191 5.29170 Alpha virt. eigenvalues -- 5.34897 5.37532 5.38786 5.41329 5.52177 Alpha virt. eigenvalues -- 5.81069 5.89195 6.20100 6.59800 6.67344 Alpha virt. eigenvalues -- 6.69451 6.78812 6.81685 6.83447 6.85941 Alpha virt. eigenvalues -- 6.90950 6.91709 6.95832 7.05140 7.15493 Alpha virt. eigenvalues -- 7.17450 7.32430 7.40111 23.52466 23.58722 Alpha virt. eigenvalues -- 23.80016 23.86066 23.87197 23.88584 23.91332 Alpha virt. eigenvalues -- 23.92801 23.95256 23.98491 23.99791 24.01505 Alpha virt. eigenvalues -- 24.04386 24.09826 35.44200 35.50142 49.82622 Alpha virt. eigenvalues -- 49.92656 49.93074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868887 0.201740 -0.085770 0.145517 0.020310 0.002807 2 O 0.201740 8.338094 0.431099 -0.636424 0.006547 -0.014911 3 C -0.085770 0.431099 6.724346 -0.034638 0.108807 -1.280120 4 C 0.145517 -0.636424 -0.034638 9.828986 -1.748603 -0.051394 5 C 0.020310 0.006547 0.108807 -1.748603 9.820141 -1.824645 6 C 0.002807 -0.014911 -1.280120 -0.051394 -1.824645 9.485530 7 N 0.000517 0.001348 0.043049 -0.026346 0.453901 -0.365328 8 C 0.000754 0.000149 0.004379 -0.220245 -0.062414 -0.736425 9 C -0.000389 0.000068 -0.007011 0.072120 -0.393581 0.841147 10 C -0.000470 0.000309 -0.022634 0.120532 0.183770 0.089333 11 C 0.000039 0.000038 0.013937 0.001370 0.110855 -0.126114 12 C 0.000029 0.000043 0.000579 -0.007797 0.064640 -0.051945 13 C 0.000149 0.000102 0.006555 0.024650 -0.042563 -0.058127 14 C 0.000201 -0.001096 -0.030334 0.030136 -0.312942 -0.120615 15 H 0.000010 0.000008 0.002866 -0.002171 0.010853 -0.007631 16 H 0.000001 0.000000 0.000160 -0.000659 0.000484 0.000009 17 H -0.000000 0.000000 -0.000027 0.000067 -0.000407 0.000259 18 H 0.000000 0.000000 0.000057 0.000319 0.000646 -0.000843 19 N -0.000008 -0.000004 -0.000104 -0.019563 0.010372 0.080354 20 O -0.000001 0.000000 0.000595 0.001985 0.012396 -0.016995 21 O 0.000006 -0.000000 0.001472 0.016852 -0.006247 -0.051951 22 H -0.000001 0.000001 -0.000727 -0.002118 -0.018348 0.045534 23 H 0.000003 -0.000007 -0.000078 -0.002978 0.010987 -0.064567 24 C -0.034249 0.011731 -0.354871 0.385291 -1.345406 0.546470 25 C -0.187619 0.166751 0.219724 -1.809966 0.158128 -0.261569 26 H 0.001592 -0.006265 -0.088328 -0.021371 0.014091 0.014789 27 H 0.000450 -0.000311 -0.009657 -0.003362 -0.019328 -0.115342 28 H -0.000041 -0.000615 0.013377 -0.071280 0.522731 -0.121751 29 H -0.001247 0.008373 -0.043158 0.401711 -0.059155 0.018705 30 H 0.411407 -0.043441 0.015741 -0.002388 0.000856 -0.000558 31 H 0.408466 -0.026050 -0.037474 0.011186 -0.003694 0.001870 32 H 0.404474 -0.028199 -0.042062 0.007014 -0.004379 0.002195 7 8 9 10 11 12 1 C 0.000517 0.000754 -0.000389 -0.000470 0.000039 0.000029 2 O 0.001348 0.000149 0.000068 0.000309 0.000038 0.000043 3 C 0.043049 0.004379 -0.007011 -0.022634 0.013937 0.000579 4 C -0.026346 -0.220245 0.072120 0.120532 0.001370 -0.007797 5 C 0.453901 -0.062414 -0.393581 0.183770 0.110855 0.064640 6 C -0.365328 -0.736425 0.841147 0.089333 -0.126114 -0.051945 7 N 6.605621 0.082164 -0.180774 0.088206 0.036630 0.014671 8 C 0.082164 10.504494 -2.889211 -1.215519 0.009405 0.206091 9 C -0.180774 -2.889211 16.980250 -3.319199 -1.901628 -1.675999 10 C 0.088206 -1.215519 -3.319199 12.839216 -0.261803 -0.106350 11 C 0.036630 0.009405 -1.901628 -0.261803 7.339411 0.310675 12 C 0.014671 0.206091 -1.675999 -0.106350 0.310675 6.544255 13 C 0.045131 -0.635879 0.552553 -0.167633 -0.561291 0.055487 14 C 0.128367 0.548716 -3.196883 -1.430497 0.892044 0.279988 15 H 0.010377 -0.022362 -0.018739 -0.003281 0.007087 0.013639 16 H -0.000080 0.006701 0.019324 -0.006108 0.011315 -0.032294 17 H -0.000032 0.001484 0.012542 -0.000434 -0.037816 0.415629 18 H 0.000065 0.000914 0.005754 -0.057229 0.424105 -0.026064 19 N 0.006779 -0.633180 0.669561 -0.202528 -0.008189 -0.098016 20 O 0.002947 0.070784 -0.042295 -0.101072 -0.007821 0.159137 21 O 0.001131 0.554321 -0.351347 -0.343841 0.090324 0.020736 22 H -0.049224 0.398319 0.051847 -0.052119 -0.008010 0.001468 23 H 0.391973 -0.072363 0.023525 -0.019190 -0.000472 0.000365 24 C -0.144021 0.289678 -0.041647 -0.257020 -0.026738 -0.010598 25 C 0.033806 0.037484 -0.089764 -0.004412 -0.006210 -0.000610 26 H -0.000807 0.000005 0.000163 0.000044 0.000005 0.000002 27 H 0.010592 0.015809 -0.007308 -0.002836 -0.000019 -0.000013 28 H 0.002274 0.030096 0.003011 -0.011144 0.002642 0.002327 29 H 0.000152 0.000994 -0.002909 0.000285 -0.000036 0.000292 30 H 0.000002 -0.000003 0.000002 0.000002 -0.000000 0.000000 31 H -0.000035 -0.000073 0.000058 -0.000002 -0.000000 0.000000 32 H 0.000033 0.000121 -0.000149 -0.000007 0.000001 -0.000001 13 14 15 16 17 18 1 C 0.000149 0.000201 0.000010 0.000001 -0.000000 0.000000 2 O 0.000102 -0.001096 0.000008 0.000000 0.000000 0.000000 3 C 0.006555 -0.030334 0.002866 0.000160 -0.000027 0.000057 4 C 0.024650 0.030136 -0.002171 -0.000659 0.000067 0.000319 5 C -0.042563 -0.312942 0.010853 0.000484 -0.000407 0.000646 6 C -0.058127 -0.120615 -0.007631 0.000009 0.000259 -0.000843 7 N 0.045131 0.128367 0.010377 -0.000080 -0.000032 0.000065 8 C -0.635879 0.548716 -0.022362 0.006701 0.001484 0.000914 9 C 0.552553 -3.196883 -0.018739 0.019324 0.012542 0.005754 10 C -0.167633 -1.430497 -0.003281 -0.006108 -0.000434 -0.057229 11 C -0.561291 0.892044 0.007087 0.011315 -0.037816 0.424105 12 C 0.055487 0.279988 0.013639 -0.032294 0.415629 -0.026064 13 C 6.728129 -0.081410 -0.050345 0.386526 -0.050380 0.004294 14 C -0.081410 9.010721 0.416897 -0.036705 0.008969 0.007412 15 H -0.050345 0.416897 0.525284 -0.004618 -0.000291 0.000054 16 H 0.386526 -0.036705 -0.004618 0.530690 -0.004713 -0.000210 17 H -0.050380 0.008969 -0.000291 -0.004713 0.526139 -0.004341 18 H 0.004294 0.007412 0.000054 -0.000210 -0.004341 0.484630 19 N 0.068882 -0.173129 0.000549 0.000337 -0.000317 -0.016475 20 O 0.002394 -0.107296 0.000081 -0.000005 0.000094 0.013066 21 O -0.049122 0.246488 -0.000101 0.000012 0.000016 -0.000670 22 H -0.006994 -0.026568 0.000385 0.000020 -0.000003 0.000013 23 H 0.000362 0.005231 -0.000234 -0.000000 0.000000 -0.000000 24 C 0.058358 0.220179 -0.003901 -0.000200 0.000041 -0.000096 25 C 0.021818 0.007479 -0.001925 -0.000038 0.000001 -0.000006 26 H -0.000023 -0.000135 -0.000001 0.000000 -0.000000 -0.000000 27 H 0.000576 0.005323 0.000033 -0.000000 0.000000 -0.000000 28 H -0.005324 -0.010122 0.000156 0.000016 0.000000 -0.000017 29 H -0.000318 0.001148 0.000005 0.000000 -0.000000 0.000000 30 H -0.000001 -0.000006 0.000000 0.000000 0.000000 0.000000 31 H 0.000003 -0.000018 0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000109 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000008 -0.000001 0.000006 -0.000001 0.000003 -0.034249 2 O -0.000004 0.000000 -0.000000 0.000001 -0.000007 0.011731 3 C -0.000104 0.000595 0.001472 -0.000727 -0.000078 -0.354871 4 C -0.019563 0.001985 0.016852 -0.002118 -0.002978 0.385291 5 C 0.010372 0.012396 -0.006247 -0.018348 0.010987 -1.345406 6 C 0.080354 -0.016995 -0.051951 0.045534 -0.064567 0.546470 7 N 0.006779 0.002947 0.001131 -0.049224 0.391973 -0.144021 8 C -0.633180 0.070784 0.554321 0.398319 -0.072363 0.289678 9 C 0.669561 -0.042295 -0.351347 0.051847 0.023525 -0.041647 10 C -0.202528 -0.101072 -0.343841 -0.052119 -0.019190 -0.257020 11 C -0.008189 -0.007821 0.090324 -0.008010 -0.000472 -0.026738 12 C -0.098016 0.159137 0.020736 0.001468 0.000365 -0.010598 13 C 0.068882 0.002394 -0.049122 -0.006994 0.000362 0.058358 14 C -0.173129 -0.107296 0.246488 -0.026568 0.005231 0.220179 15 H 0.000549 0.000081 -0.000101 0.000385 -0.000234 -0.003901 16 H 0.000337 -0.000005 0.000012 0.000020 -0.000000 -0.000200 17 H -0.000317 0.000094 0.000016 -0.000003 0.000000 0.000041 18 H -0.016475 0.013066 -0.000670 0.000013 -0.000000 -0.000096 19 N 6.813696 0.417189 0.102521 0.015898 0.001658 -0.011094 20 O 0.417189 7.694725 -0.059857 0.000311 0.000045 -0.002130 21 O 0.102521 -0.059857 8.005130 -0.018964 -0.001482 0.022080 22 H 0.015898 0.000311 -0.018964 0.487397 -0.006962 -0.001190 23 H 0.001658 0.000045 -0.001482 -0.006962 0.398062 0.012338 24 C -0.011094 -0.002130 0.022080 -0.001190 0.012338 6.235247 25 C 0.003824 0.000171 -0.001892 -0.000335 0.007454 0.403109 26 H -0.000001 -0.000000 -0.000000 -0.000001 -0.000030 0.002581 27 H -0.000010 0.000000 0.000000 -0.000011 0.007643 0.438541 28 H -0.001089 -0.000045 0.000798 -0.000174 -0.000209 -0.017094 29 H -0.000013 0.000003 -0.000002 -0.000001 0.000030 0.006659 30 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000995 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 0.007982 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.015696 25 26 27 28 29 30 1 C -0.187619 0.001592 0.000450 -0.000041 -0.001247 0.411407 2 O 0.166751 -0.006265 -0.000311 -0.000615 0.008373 -0.043441 3 C 0.219724 -0.088328 -0.009657 0.013377 -0.043158 0.015741 4 C -1.809966 -0.021371 -0.003362 -0.071280 0.401711 -0.002388 5 C 0.158128 0.014091 -0.019328 0.522731 -0.059155 0.000856 6 C -0.261569 0.014789 -0.115342 -0.121751 0.018705 -0.000558 7 N 0.033806 -0.000807 0.010592 0.002274 0.000152 0.000002 8 C 0.037484 0.000005 0.015809 0.030096 0.000994 -0.000003 9 C -0.089764 0.000163 -0.007308 0.003011 -0.002909 0.000002 10 C -0.004412 0.000044 -0.002836 -0.011144 0.000285 0.000002 11 C -0.006210 0.000005 -0.000019 0.002642 -0.000036 -0.000000 12 C -0.000610 0.000002 -0.000013 0.002327 0.000292 0.000000 13 C 0.021818 -0.000023 0.000576 -0.005324 -0.000318 -0.000001 14 C 0.007479 -0.000135 0.005323 -0.010122 0.001148 -0.000006 15 H -0.001925 -0.000001 0.000033 0.000156 0.000005 0.000000 16 H -0.000038 0.000000 -0.000000 0.000016 0.000000 0.000000 17 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000006 -0.000000 -0.000000 -0.000017 0.000000 0.000000 19 N 0.003824 -0.000001 -0.000010 -0.001089 -0.000013 0.000000 20 O 0.000171 -0.000000 0.000000 -0.000045 0.000003 0.000000 21 O -0.001892 -0.000000 0.000000 0.000798 -0.000002 -0.000000 22 H -0.000335 -0.000001 -0.000011 -0.000174 -0.000001 0.000000 23 H 0.007454 -0.000030 0.007643 -0.000209 0.000030 -0.000000 24 C 0.403109 0.002581 0.438541 -0.017094 0.006659 -0.000995 25 C 6.885726 0.431705 0.027219 0.003377 0.024536 -0.004404 26 H 0.431705 0.540448 -0.006393 0.000096 -0.000297 0.000139 27 H 0.027219 -0.006393 0.547005 -0.000403 0.000081 -0.000002 28 H 0.003377 0.000096 -0.000403 0.537184 -0.005359 -0.000000 29 H 0.024536 -0.000297 0.000081 -0.005359 0.526175 -0.000043 30 H -0.004404 0.000139 -0.000002 -0.000000 -0.000043 0.504435 31 H 0.013609 -0.000654 0.000046 -0.000003 0.000101 -0.022790 32 H 0.019632 -0.000849 0.000034 -0.000002 0.000087 -0.023151 31 32 1 C 0.408466 0.404474 2 O -0.026050 -0.028199 3 C -0.037474 -0.042062 4 C 0.011186 0.007014 5 C -0.003694 -0.004379 6 C 0.001870 0.002195 7 N -0.000035 0.000033 8 C -0.000073 0.000121 9 C 0.000058 -0.000149 10 C -0.000002 -0.000007 11 C -0.000000 0.000001 12 C 0.000000 -0.000001 13 C 0.000003 -0.000000 14 C -0.000018 0.000109 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H 0.000000 -0.000000 18 H -0.000000 0.000000 19 N 0.000000 -0.000000 20 O 0.000000 0.000000 21 O -0.000000 0.000000 22 H -0.000000 -0.000000 23 H 0.000002 -0.000001 24 C 0.007982 0.015696 25 C 0.013609 0.019632 26 H -0.000654 -0.000849 27 H 0.000046 0.000034 28 H -0.000003 -0.000002 29 H 0.000101 0.000087 30 H -0.022790 -0.023151 31 H 0.537971 -0.043506 32 H -0.043506 0.542872 Mulliken charges: 1 1 C -0.157562 2 O -0.409079 3 C 0.450248 4 C -0.386432 5 C 0.331198 6 C 0.141827 7 N -0.193087 8 C -0.275188 9 C 0.886905 10 C 0.263633 11 C -0.303736 12 C -0.080369 13 C -0.246561 14 C -0.281653 15 H 0.127314 16 H 0.130035 17 H 0.133518 18 H 0.164620 19 N -0.027903 20 O -0.038406 21 O -0.176413 22 H 0.190556 23 H 0.308897 24 C -0.404731 25 C -0.096801 26 H 0.119493 27 H 0.111644 28 H 0.126588 29 H 0.123203 30 H 0.165199 31 H 0.153007 32 H 0.150037 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310681 2 O -0.409079 3 C 0.450248 4 C -0.263229 5 C 0.457786 6 C 0.141827 7 N 0.115810 8 C -0.084632 9 C 0.886905 10 C 0.263633 11 C -0.139117 12 C 0.053149 13 C -0.116526 14 C -0.154339 19 N -0.027903 20 O -0.038406 21 O -0.176413 24 C -0.293087 25 C 0.022692 Electronic spatial extent (au): = 6125.8102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6373 Y= 1.2773 Z= 5.0228 Tot= 5.8151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6512 YY= -90.1580 ZZ= -97.8690 XY= 13.9232 XZ= 2.1504 YZ= -10.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.5749 YY= -8.9319 ZZ= -16.6429 XY= 13.9232 XZ= 2.1504 YZ= -10.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -206.7252 YYY= 16.9438 ZZZ= 2.2916 XYY= 25.0998 XXY= 53.5554 XXZ= 7.2233 XZZ= -5.9070 YZZ= -11.1791 YYZ= 30.6684 XYZ= -6.4393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4489.8925 YYYY= -1029.0325 ZZZZ= -677.2727 XXXY= 28.2455 XXXZ= 53.5553 YYYX= 83.0180 YYYZ= -27.0409 ZZZX= -15.1994 ZZZY= -33.7363 XXYY= -1114.5770 XXZZ= -1127.4551 YYZZ= -268.8287 XXYZ= -94.8100 YYXZ= 13.4178 ZZXY= -2.5762 N-N= 1.352170133964D+03 E-N=-4.729117225539D+03 KE= 8.729822010042D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C14H13N2O3(1+)\ESSELMAN \12-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C14H13O3N2(+1) Z-imin ium\\1,1\C,-0.0317794698,0.403059346,-0.0811870577\O,-0.0001904061,0.0 402026213,1.3060521626\C,1.1703789747,-0.0046165526,1.9516122187\C,1.1 008213159,-0.3419331556,3.3157365368\C,2.2425338606,-0.4210542446,4.07 9891995\C,3.4847642883,-0.1655987607,3.4885210835\N,4.7046123121,-0.19 48680844,4.2272725385\C,5.0579196947,-0.8613699784,5.283902453\C,4.351 8780911,-2.0144060282,5.8538976504\C,4.0496830786,-2.0831806039,7.2190 719487\C,3.5204095616,-3.2203737215,7.8036876488\C,3.2843231778,-4.333 6218237,7.0052511311\C,3.5707840806,-4.2906032258,5.6442417866\C,4.097 556319,-3.1398755929,5.0674335379\H,4.3343626619,-3.1236699566,4.01133 84541\H,3.3876040143,-5.1592170448,5.024633422\H,2.8702838756,-5.23089 95759,7.4464563573\H,3.291337112,-3.216102766,8.8604363297\N,4.2520869 96,-0.881461716,8.0394937547\O,4.0585111365,-0.9470668064,9.2338127048 \O,4.6075250025,0.1395131433,7.4341105409\H,6.0309653293,-0.6028831179 ,5.682656526\H,5.3983748975,0.4664025942,3.8881598345\C,3.5620520827,0 .1982296094,2.146013942\C,2.4159561162,0.2720937842,1.3718992893\H,2.4 982797491,0.5491377694,0.3313544693\H,4.5231516938,0.415710691,1.69254 05068\H,2.1631045845,-0.6475952186,5.1335078955\H,0.1270794326,-0.5169 083104,3.7539559689\H,-1.0795768742,0.3690486599,-0.3645183066\H,0.355 5188772,1.4136752879,-0.2252598013\H,0.53503019,-0.3116730586,-0.68135 57635\\Version=ES64L-G16RevC.01\State=1-A\HF=-876.3991801\RMSD=7.646e- 09\RMSF=1.028e-05\Dipole=0.8961058,-0.8142372,-1.9411993\Quadrupole=-3 .1563602,-3.5133767,6.6697369,-0.4959744,6.3158394,-19.3673141\PG=C01 [X(C14H13N2O3)]\\@ The archive entry for this job was punched. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 10 hours 27 minutes 27.9 seconds. Elapsed time: 0 days 0 hours 39 minutes 26.9 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 10:55:06 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.chk" ------------------------ C14H13O3N2(+1) Z-iminium ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0317794698,0.403059346,-0.0811870577 O,0,-0.0001904061,0.0402026213,1.3060521626 C,0,1.1703789747,-0.0046165526,1.9516122187 C,0,1.1008213159,-0.3419331556,3.3157365368 C,0,2.2425338606,-0.4210542446,4.079891995 C,0,3.4847642883,-0.1655987607,3.4885210835 N,0,4.7046123121,-0.1948680844,4.2272725385 C,0,5.0579196947,-0.8613699784,5.283902453 C,0,4.3518780911,-2.0144060282,5.8538976504 C,0,4.0496830786,-2.0831806039,7.2190719487 C,0,3.5204095616,-3.2203737215,7.8036876488 C,0,3.2843231778,-4.3336218237,7.0052511311 C,0,3.5707840806,-4.2906032258,5.6442417866 C,0,4.097556319,-3.1398755929,5.0674335379 H,0,4.3343626619,-3.1236699566,4.0113384541 H,0,3.3876040143,-5.1592170448,5.024633422 H,0,2.8702838756,-5.2308995759,7.4464563573 H,0,3.291337112,-3.216102766,8.8604363297 N,0,4.252086996,-0.881461716,8.0394937547 O,0,4.0585111365,-0.9470668064,9.2338127048 O,0,4.6075250025,0.1395131433,7.4341105409 H,0,6.0309653293,-0.6028831179,5.682656526 H,0,5.3983748975,0.4664025942,3.8881598345 C,0,3.5620520827,0.1982296094,2.146013942 C,0,2.4159561162,0.2720937842,1.3718992893 H,0,2.4982797491,0.5491377694,0.3313544693 H,0,4.5231516938,0.415710691,1.6925405068 H,0,2.1631045845,-0.6475952186,5.1335078955 H,0,0.1270794326,-0.5169083104,3.7539559689 H,0,-1.0795768742,0.3690486599,-0.3645183066 H,0,0.3555188772,1.4136752879,-0.2252598013 H,0,0.53503019,-0.3116730586,-0.6813557635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3375 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4069 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.4015 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3761 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.082 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3993 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0806 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4264 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.2983 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0167 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4673 calculate D2E/DX2 analytically ! ! R17 R(8,22) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3999 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.3964 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(10,19) 1.4691 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.3902 calculate D2E/DX2 analytically ! ! R23 R(11,18) 1.0813 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.3915 calculate D2E/DX2 analytically ! ! R25 R(12,17) 1.0822 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.3908 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.0826 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0824 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.2117 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.239 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.385 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.4072 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 110.7315 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 110.7683 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.6831 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.6908 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 110.4388 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6421 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.641 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 124.8592 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.4946 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.7418 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 118.4199 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.8258 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.4292 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 119.5045 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 121.0358 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 122.4498 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 120.2782 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 117.1951 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 131.6651 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 113.4207 calculate D2E/DX2 analytically ! ! A22 A(8,7,23) 114.8149 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 126.061 calculate D2E/DX2 analytically ! ! A24 A(7,8,22) 114.941 calculate D2E/DX2 analytically ! ! A25 A(9,8,22) 118.4843 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 121.4204 calculate D2E/DX2 analytically ! ! A27 A(8,9,14) 120.1471 calculate D2E/DX2 analytically ! ! A28 A(10,9,14) 118.0555 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 122.3368 calculate D2E/DX2 analytically ! ! A30 A(9,10,19) 118.3382 calculate D2E/DX2 analytically ! ! A31 A(11,10,19) 119.2728 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 118.7099 calculate D2E/DX2 analytically ! ! A33 A(10,11,18) 119.3822 calculate D2E/DX2 analytically ! ! A34 A(12,11,18) 121.9036 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 120.1354 calculate D2E/DX2 analytically ! ! A36 A(11,12,17) 119.6548 calculate D2E/DX2 analytically ! ! A37 A(13,12,17) 120.2084 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 120.6099 calculate D2E/DX2 analytically ! ! A39 A(12,13,16) 120.0113 calculate D2E/DX2 analytically ! ! A40 A(14,13,16) 119.3783 calculate D2E/DX2 analytically ! ! A41 A(9,14,13) 120.1494 calculate D2E/DX2 analytically ! ! A42 A(9,14,15) 119.8411 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 119.992 calculate D2E/DX2 analytically ! ! A44 A(10,19,20) 118.9573 calculate D2E/DX2 analytically ! ! A45 A(10,19,21) 116.1491 calculate D2E/DX2 analytically ! ! A46 A(20,19,21) 124.8922 calculate D2E/DX2 analytically ! ! A47 A(6,24,25) 120.4411 calculate D2E/DX2 analytically ! ! A48 A(6,24,27) 120.291 calculate D2E/DX2 analytically ! ! A49 A(25,24,27) 119.264 calculate D2E/DX2 analytically ! ! A50 A(3,25,24) 119.586 calculate D2E/DX2 analytically ! ! A51 A(3,25,26) 121.1287 calculate D2E/DX2 analytically ! ! A52 A(24,25,26) 119.2839 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.8091 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.2627 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.6164 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 178.6839 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) -0.4794 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.8687 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -1.4072 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) -0.92 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) 177.8041 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) 179.7066 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) 0.1238 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) 0.5731 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) -179.0096 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1608 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 177.854 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -178.8541 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -0.8392 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 178.3117 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) 1.5916 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) 0.328 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) -176.3921 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 28.7334 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) -147.3838 calculate D2E/DX2 analytically ! ! D24 D(24,6,7,8) -154.4511 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,23) 29.4318 calculate D2E/DX2 analytically ! ! D26 D(5,6,24,25) -1.9475 calculate D2E/DX2 analytically ! ! D27 D(5,6,24,27) 178.7669 calculate D2E/DX2 analytically ! ! D28 D(7,6,24,25) -178.8359 calculate D2E/DX2 analytically ! ! D29 D(7,6,24,27) 1.8785 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 14.1772 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,22) -174.2215 calculate D2E/DX2 analytically ! ! D32 D(23,7,8,9) -169.7482 calculate D2E/DX2 analytically ! ! D33 D(23,7,8,22) 1.8531 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) -131.077 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,14) 56.1083 calculate D2E/DX2 analytically ! ! D36 D(22,8,9,10) 57.5893 calculate D2E/DX2 analytically ! ! D37 D(22,8,9,14) -115.2254 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) -172.6228 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,19) 10.0266 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,11) 0.3372 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,19) -177.0135 calculate D2E/DX2 analytically ! ! D42 D(8,9,14,13) 172.4663 calculate D2E/DX2 analytically ! ! D43 D(8,9,14,15) -6.011 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,13) -0.5867 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,15) -179.0641 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) 0.1538 calculate D2E/DX2 analytically ! ! D47 D(9,10,11,18) -179.1062 calculate D2E/DX2 analytically ! ! D48 D(19,10,11,12) 177.4805 calculate D2E/DX2 analytically ! ! D49 D(19,10,11,18) -1.7794 calculate D2E/DX2 analytically ! ! D50 D(9,10,19,20) -176.3254 calculate D2E/DX2 analytically ! ! D51 D(9,10,19,21) 4.087 calculate D2E/DX2 analytically ! ! D52 D(11,10,19,20) 6.2407 calculate D2E/DX2 analytically ! ! D53 D(11,10,19,21) -173.3468 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,13) -0.3981 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,17) -179.9686 calculate D2E/DX2 analytically ! ! D56 D(18,11,12,13) 178.8423 calculate D2E/DX2 analytically ! ! D57 D(18,11,12,17) -0.7282 calculate D2E/DX2 analytically ! ! D58 D(11,12,13,14) 0.1487 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,16) 179.9038 calculate D2E/DX2 analytically ! ! D60 D(17,12,13,14) 179.7169 calculate D2E/DX2 analytically ! ! D61 D(17,12,13,16) -0.528 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,9) 0.3558 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) 178.8309 calculate D2E/DX2 analytically ! ! D64 D(16,13,14,9) -179.4008 calculate D2E/DX2 analytically ! ! D65 D(16,13,14,15) -0.9257 calculate D2E/DX2 analytically ! ! D66 D(6,24,25,3) 0.8485 calculate D2E/DX2 analytically ! ! D67 D(6,24,25,26) -179.561 calculate D2E/DX2 analytically ! ! D68 D(27,24,25,3) -179.8586 calculate D2E/DX2 analytically ! ! D69 D(27,24,25,26) -0.2681 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 -0.031779 0.403059 -0.081187 2 8 0 -0.000190 0.040203 1.306052 3 6 0 1.170379 -0.004617 1.951612 4 6 0 1.100821 -0.341933 3.315737 5 6 0 2.242534 -0.421054 4.079892 6 6 0 3.484764 -0.165599 3.488521 7 7 0 4.704612 -0.194868 4.227273 8 6 0 5.057920 -0.861370 5.283902 9 6 0 4.351878 -2.014406 5.853898 10 6 0 4.049683 -2.083181 7.219072 11 6 0 3.520410 -3.220374 7.803688 12 6 0 3.284323 -4.333622 7.005251 13 6 0 3.570784 -4.290603 5.644242 14 6 0 4.097556 -3.139876 5.067434 15 1 0 4.334363 -3.123670 4.011338 16 1 0 3.387604 -5.159217 5.024633 17 1 0 2.870284 -5.230900 7.446456 18 1 0 3.291337 -3.216103 8.860436 19 7 0 4.252087 -0.881462 8.039494 20 8 0 4.058511 -0.947067 9.233813 21 8 0 4.607525 0.139513 7.434111 22 1 0 6.030965 -0.602883 5.682657 23 1 0 5.398375 0.466403 3.888160 24 6 0 3.562052 0.198230 2.146014 25 6 0 2.415956 0.272094 1.371899 26 1 0 2.498280 0.549138 0.331354 27 1 0 4.523152 0.415711 1.692541 28 1 0 2.163105 -0.647595 5.133508 29 1 0 0.127079 -0.516908 3.753956 30 1 0 -1.079577 0.369049 -0.364518 31 1 0 0.355519 1.413675 -0.225260 32 1 0 0.535030 -0.311673 -0.681356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434258 0.000000 3 C 2.396593 1.337531 0.000000 4 C 3.657443 2.323163 1.406931 0.000000 5 C 4.813132 3.596770 2.419196 1.376118 0.000000 6 C 5.043042 4.117090 2.782873 2.396692 1.399326 7 N 6.430688 5.542919 4.207806 3.720193 2.476835 8 C 7.502533 6.497738 5.191450 4.449957 3.093528 9 C 7.764395 6.621542 5.421164 4.450708 3.183583 10 C 8.725452 7.474894 6.352712 5.192664 3.985336 11 C 9.376490 8.077453 7.078879 5.855043 4.830715 12 C 9.146053 7.899319 6.981999 5.857796 4.995121 13 C 8.233436 7.094197 6.145498 5.207173 4.380051 14 C 7.490801 6.407216 5.301562 4.458402 3.436326 15 H 6.946206 6.009743 4.897117 4.321772 3.418271 16 H 8.288577 7.234567 6.397613 5.599636 4.965270 17 H 9.840167 8.586542 7.771552 6.640470 5.904442 18 H 10.202650 8.860384 7.908474 6.618376 5.636124 19 N 9.270758 8.016892 6.879541 5.703985 4.464160 20 O 10.262677 8.960867 7.890498 6.643624 5.489751 21 O 8.835853 7.667725 6.472444 5.430448 4.142246 22 H 8.425597 7.479510 6.156615 5.475100 4.117539 23 H 6.726537 5.999453 4.674187 4.410220 3.283850 24 C 4.232966 3.663343 2.408119 2.778072 2.421678 25 C 2.849565 2.428142 1.401463 2.425925 2.800670 26 H 2.567631 2.729726 2.166841 3.413713 3.880491 27 H 4.888115 4.555327 3.388935 3.862788 3.406001 28 H 5.754514 4.449981 3.394611 2.127479 1.080618 29 H 3.947138 2.513723 2.144612 1.082047 2.142561 30 H 1.085962 2.015942 3.250598 4.336347 5.604772 31 H 1.091834 2.087552 2.722925 4.021976 5.045928 32 H 1.091933 2.088078 2.725889 4.037051 5.059349 6 7 8 9 10 6 C 0.000000 7 N 1.426408 0.000000 8 C 2.486425 1.298275 0.000000 9 C 3.124897 2.465978 1.467270 0.000000 10 C 4.232406 3.597988 2.500849 1.399912 0.000000 11 C 5.287115 4.831849 3.778644 2.438725 1.383876 12 C 5.457104 5.183017 4.262067 2.800723 2.386625 13 C 4.655125 4.479778 3.755137 2.415603 2.753570 14 C 3.422689 3.122092 2.482085 1.396384 2.397591 15 H 3.121753 2.959999 2.694616 2.150767 3.384260 16 H 5.225448 5.197601 4.618297 3.392247 3.836132 17 H 6.457562 6.252161 5.343705 3.882936 3.369098 18 H 6.180652 5.708889 4.632189 3.407066 2.133701 19 N 4.670396 3.899900 2.871072 2.463808 1.469077 20 O 5.826513 5.103792 4.075286 3.556558 2.313009 21 O 4.113558 3.225685 2.414129 2.683616 2.301694 22 H 3.389482 2.010928 1.082884 2.200240 2.911586 23 H 2.054518 1.016653 1.956269 3.333720 4.406168 24 C 1.393079 2.406576 3.634104 4.389531 5.583774 25 C 2.411227 3.689059 4.854738 5.391121 6.511974 26 H 3.384036 4.538681 5.750567 6.364438 7.535025 27 H 2.154464 2.613542 3.848999 4.822001 6.083681 28 H 2.164506 2.735962 2.906591 2.679153 3.157477 29 H 3.386432 4.613193 5.174222 4.949866 5.463246 30 H 5.997080 7.406712 8.431337 8.593617 9.478058 31 H 5.106707 6.428613 7.592053 8.042312 9.016259 32 H 5.109808 6.441560 7.506198 7.757394 8.826539 11 12 13 14 15 11 C 0.000000 12 C 1.390165 0.000000 13 C 2.410630 1.391494 0.000000 14 C 2.797618 2.416923 1.390817 0.000000 15 H 3.879921 3.395597 2.147361 1.082440 0.000000 16 H 3.391149 2.148283 1.082571 2.140935 2.463041 17 H 2.143010 1.082219 2.150078 3.396812 4.287654 18 H 1.081300 2.165782 3.402433 3.878488 4.960866 19 N 2.462004 3.731439 4.221807 3.735968 4.610890 20 O 2.739112 4.127300 4.929719 4.708360 5.664621 21 O 3.550669 4.684412 4.889212 4.076226 4.736914 22 H 4.201538 4.817853 4.433198 3.248523 3.467871 23 H 5.696528 6.101287 5.390085 4.010992 3.746454 24 C 6.610435 6.650338 5.690984 4.468154 3.887276 25 C 7.401692 7.328119 6.356472 5.303422 4.709367 26 H 8.431473 8.306630 7.266370 6.212644 5.513891 27 H 7.181415 7.232963 6.218709 4.920694 4.235526 28 H 3.948585 4.283380 3.938771 3.155619 3.479163 29 H 5.934959 5.925066 5.447298 4.936585 4.956075 30 H 10.038098 9.770989 8.913103 8.283801 7.788321 31 H 9.795659 9.689665 8.793621 7.921507 7.373430 32 H 9.453517 9.100473 8.066032 7.330682 6.660603 16 17 18 19 20 16 H 0.000000 17 H 2.477496 0.000000 18 H 4.300970 2.497205 0.000000 19 N 5.304329 4.602030 2.654720 0.000000 20 O 5.992455 4.791425 2.424147 1.211682 0.000000 21 O 5.947296 5.644421 3.876456 1.239038 2.172786 22 H 5.308534 5.875324 4.942951 2.965922 4.076733 23 H 6.081313 7.177184 6.536359 4.512681 5.689388 24 C 6.084334 7.618968 7.537534 6.031168 7.196879 25 C 6.617077 8.209116 8.307346 7.011340 8.123670 26 H 7.443325 9.174524 9.356881 8.033546 9.161152 27 H 6.593340 8.229443 8.129340 6.483822 7.677489 28 H 4.676108 5.182327 4.664776 3.586544 4.527113 29 H 5.813491 6.586459 6.585918 5.959398 6.757960 30 H 8.919663 10.390965 10.819334 10.030844 10.966315 31 H 8.941914 10.456082 10.611491 9.421096 10.428773 32 H 8.012127 9.783329 10.347886 9.497073 10.541784 21 22 23 24 25 21 O 0.000000 22 H 2.375905 0.000000 23 H 3.647748 2.182604 0.000000 24 C 5.390772 4.386930 2.545402 0.000000 25 C 6.447554 5.693549 3.906935 1.385007 0.000000 26 H 7.420637 6.514864 4.590018 2.132542 1.079937 27 H 5.748829 4.385437 2.364176 1.084734 2.136284 28 H 3.447826 3.906905 3.641271 3.405524 3.880652 29 H 5.835137 6.211533 5.363904 3.859525 3.396421 30 H 9.654762 9.384710 7.749749 5.279836 3.904267 31 H 8.852627 8.436864 6.576317 4.169185 2.845967 32 H 9.091181 8.413724 6.718482 4.173354 2.845087 26 27 28 29 30 26 H 0.000000 27 H 2.443509 0.000000 28 H 4.960362 4.305891 0.000000 29 H 4.298051 4.944154 2.462852 0.000000 30 H 3.649346 5.968604 6.463501 4.382096 0.000000 31 H 2.376693 4.695003 6.019352 4.428713 1.780488 32 H 2.370849 4.697828 6.047819 4.458759 1.780653 31 32 31 H 0.000000 32 H 1.793621 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -5.853361 0.607970 -0.566133 2 8 0 -4.538691 0.770338 -1.116020 3 6 0 -3.492081 0.202372 -0.506914 4 6 0 -2.246714 0.391375 -1.133647 5 6 0 -1.099617 -0.145234 -0.595204 6 6 0 -1.176971 -0.883627 0.590926 7 7 0 -0.035290 -1.497649 1.186057 8 6 0 1.223974 -1.182552 1.164005 9 6 0 1.785675 0.100769 0.727586 10 6 0 2.851949 0.160669 -0.177524 11 6 0 3.493647 1.346825 -0.487961 12 6 0 3.064200 2.518568 0.124535 13 6 0 2.003155 2.488198 1.024268 14 6 0 1.362850 1.290475 1.323998 15 1 0 0.550882 1.275323 2.039648 16 1 0 1.671386 3.401632 1.501267 17 1 0 3.554801 3.454892 -0.107427 18 1 0 4.302893 1.340299 -1.205100 19 7 0 3.258529 -1.075689 -0.858919 20 8 0 4.222096 -1.051222 -1.593162 21 8 0 2.564401 -2.076996 -0.633561 22 1 0 1.882785 -1.900989 1.635656 23 1 0 -0.249460 -2.365895 1.669652 24 6 0 -2.409019 -1.101777 1.203411 25 6 0 -3.564781 -0.557488 0.668427 26 1 0 -4.508961 -0.732573 1.162527 27 1 0 -2.471640 -1.690954 2.112035 28 1 0 -0.158975 -0.017313 -1.111505 29 1 0 -2.215726 0.950525 -2.059507 30 1 0 -6.514752 1.151377 -1.234401 31 1 0 -6.136309 -0.446369 -0.545833 32 1 0 -5.909481 1.037202 0.436328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7566477 0.1910955 0.1779888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1352.1701339643 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 8.51D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384993/Gau-127596.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) = -876.399180102 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 589 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 589 NOA= 67 NOB= 67 NVA= 522 NVB= 522 **** Warning!!: The largest alpha MO coefficient is 0.17058642D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.53D-14 1.01D-09 XBig12= 5.24D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.53D-14 1.01D-09 XBig12= 1.21D+02 2.59D+00. 96 vectors produced by pass 2 Test12= 3.53D-14 1.01D-09 XBig12= 1.55D+00 1.53D-01. 96 vectors produced by pass 3 Test12= 3.53D-14 1.01D-09 XBig12= 7.90D-03 6.48D-03. 96 vectors produced by pass 4 Test12= 3.53D-14 1.01D-09 XBig12= 2.33D-05 3.78D-04. 93 vectors produced by pass 5 Test12= 3.53D-14 1.01D-09 XBig12= 4.11D-08 2.32D-05. 42 vectors produced by pass 6 Test12= 3.53D-14 1.01D-09 XBig12= 5.82D-11 8.04D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.01D-09 XBig12= 8.14D-14 2.77D-08. 1 vectors produced by pass 8 Test12= 3.53D-14 1.01D-09 XBig12= 1.09D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 619 with 99 vectors. Isotropic polarizability for W= 0.000000 212.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30133 -19.30123 -19.28636 -14.69377 -14.57446 Alpha occ. eigenvalues -- -10.43552 -10.38615 -10.37859 -10.37066 -10.36985 Alpha occ. eigenvalues -- -10.34572 -10.33943 -10.33609 -10.33475 -10.33396 Alpha occ. eigenvalues -- -10.33116 -10.32764 -10.31424 -10.31152 -1.37617 Alpha occ. eigenvalues -- -1.20418 -1.20342 -1.17275 -1.04526 -1.00843 Alpha occ. eigenvalues -- -0.95458 -0.94747 -0.91284 -0.90329 -0.86638 Alpha occ. eigenvalues -- -0.84430 -0.81629 -0.78353 -0.77739 -0.75388 Alpha occ. eigenvalues -- -0.73617 -0.72329 -0.70924 -0.68391 -0.67759 Alpha occ. eigenvalues -- -0.66285 -0.66061 -0.64118 -0.63425 -0.62263 Alpha occ. eigenvalues -- -0.60811 -0.59523 -0.59398 -0.58847 -0.57860 Alpha occ. eigenvalues -- -0.57620 -0.55127 -0.54317 -0.53716 -0.52959 Alpha occ. eigenvalues -- -0.52027 -0.51320 -0.50379 -0.46791 -0.46098 Alpha occ. eigenvalues -- -0.45890 -0.45322 -0.44163 -0.42599 -0.42438 Alpha occ. eigenvalues -- -0.40470 -0.36312 Alpha virt. eigenvalues -- -0.24637 -0.22469 -0.17570 -0.16183 -0.14541 Alpha virt. eigenvalues -- -0.14304 -0.12512 -0.10706 -0.09898 -0.09406 Alpha virt. eigenvalues -- -0.08352 -0.08067 -0.07636 -0.06536 -0.06051 Alpha virt. eigenvalues -- -0.05787 -0.05316 -0.04851 -0.04419 -0.03893 Alpha virt. eigenvalues -- -0.03553 -0.02890 -0.02320 -0.01956 -0.01557 Alpha virt. eigenvalues -- -0.01392 -0.01255 -0.00383 -0.00199 -0.00084 Alpha virt. eigenvalues -- 0.00325 0.00614 0.01012 0.01529 0.02217 Alpha virt. eigenvalues -- 0.02384 0.02976 0.03157 0.03553 0.03807 Alpha virt. eigenvalues -- 0.04301 0.04552 0.04759 0.05074 0.05345 Alpha virt. eigenvalues -- 0.05450 0.06103 0.06761 0.06984 0.07143 Alpha virt. eigenvalues -- 0.07481 0.07974 0.08300 0.08600 0.08950 Alpha virt. eigenvalues -- 0.09020 0.09156 0.09681 0.10026 0.10175 Alpha virt. eigenvalues -- 0.10670 0.10891 0.11135 0.11537 0.11715 Alpha virt. eigenvalues -- 0.12001 0.12351 0.12716 0.12785 0.13570 Alpha virt. eigenvalues -- 0.13802 0.13854 0.14271 0.14578 0.14856 Alpha virt. eigenvalues -- 0.15123 0.15351 0.15969 0.16054 0.16341 Alpha virt. eigenvalues -- 0.16757 0.16844 0.17563 0.17750 0.18235 Alpha virt. eigenvalues -- 0.18417 0.18831 0.19465 0.19610 0.20196 Alpha virt. eigenvalues -- 0.20439 0.20651 0.21315 0.22026 0.22486 Alpha virt. eigenvalues -- 0.22807 0.24092 0.24138 0.24579 0.25341 Alpha virt. eigenvalues -- 0.25562 0.26538 0.26872 0.28117 0.28898 Alpha virt. eigenvalues -- 0.30160 0.30768 0.31164 0.32182 0.33363 Alpha virt. eigenvalues -- 0.33824 0.34832 0.35936 0.36207 0.37228 Alpha virt. eigenvalues -- 0.37718 0.38053 0.38182 0.38408 0.39325 Alpha virt. eigenvalues -- 0.40066 0.40539 0.41367 0.42061 0.42550 Alpha virt. eigenvalues -- 0.42773 0.43190 0.43245 0.44018 0.45091 Alpha virt. eigenvalues -- 0.45253 0.45771 0.46220 0.46906 0.47401 Alpha virt. eigenvalues -- 0.47832 0.48117 0.48632 0.49262 0.49488 Alpha virt. eigenvalues -- 0.50500 0.50745 0.51169 0.51718 0.52271 Alpha virt. eigenvalues -- 0.52630 0.53334 0.54123 0.54131 0.54522 Alpha virt. eigenvalues -- 0.55094 0.55730 0.56428 0.57066 0.57673 Alpha virt. eigenvalues -- 0.57790 0.58052 0.59015 0.59081 0.60455 Alpha virt. eigenvalues -- 0.61208 0.61719 0.63113 0.63341 0.63626 Alpha virt. eigenvalues -- 0.63810 0.64363 0.64777 0.65558 0.65595 Alpha virt. eigenvalues -- 0.66650 0.66871 0.67469 0.67931 0.68384 Alpha virt. eigenvalues -- 0.68991 0.69775 0.70902 0.71297 0.71568 Alpha virt. eigenvalues -- 0.72025 0.72630 0.72915 0.73085 0.73907 Alpha virt. eigenvalues -- 0.74636 0.75292 0.76209 0.77119 0.77406 Alpha virt. eigenvalues -- 0.78000 0.79936 0.80190 0.81728 0.82767 Alpha virt. eigenvalues -- 0.83141 0.84548 0.85819 0.86640 0.87483 Alpha virt. eigenvalues -- 0.88141 0.89718 0.91144 0.92270 0.92506 Alpha virt. eigenvalues -- 0.93527 0.95117 0.95710 0.97168 0.97655 Alpha virt. eigenvalues -- 0.99366 0.99585 1.00916 1.01535 1.02505 Alpha virt. eigenvalues -- 1.03595 1.04773 1.05220 1.05664 1.06082 Alpha virt. eigenvalues -- 1.06914 1.07188 1.08205 1.08385 1.08796 Alpha virt. eigenvalues -- 1.10779 1.10942 1.11668 1.11730 1.12535 Alpha virt. eigenvalues -- 1.14334 1.14803 1.16104 1.17089 1.17461 Alpha virt. eigenvalues -- 1.17938 1.19120 1.20467 1.20953 1.21998 Alpha virt. eigenvalues -- 1.22663 1.23279 1.24104 1.24622 1.25678 Alpha virt. eigenvalues -- 1.26417 1.27857 1.28385 1.29326 1.30582 Alpha virt. eigenvalues -- 1.30741 1.32454 1.32746 1.33498 1.34712 Alpha virt. eigenvalues -- 1.36378 1.38005 1.39628 1.40569 1.42193 Alpha virt. eigenvalues -- 1.42632 1.43605 1.44780 1.46592 1.47046 Alpha virt. eigenvalues -- 1.48998 1.49567 1.50673 1.51799 1.52630 Alpha virt. eigenvalues -- 1.53184 1.53752 1.55945 1.57129 1.57244 Alpha virt. eigenvalues -- 1.58942 1.60074 1.60623 1.62976 1.63587 Alpha virt. eigenvalues -- 1.64419 1.66868 1.67869 1.69764 1.70244 Alpha virt. eigenvalues -- 1.72061 1.72637 1.74641 1.75242 1.76330 Alpha virt. eigenvalues -- 1.77140 1.79568 1.80172 1.81388 1.83435 Alpha virt. eigenvalues -- 1.84715 1.86970 1.89725 1.90552 1.94293 Alpha virt. eigenvalues -- 1.95592 1.97206 2.00992 2.02759 2.05086 Alpha virt. eigenvalues -- 2.06076 2.08543 2.09341 2.11416 2.13258 Alpha virt. eigenvalues -- 2.14864 2.15101 2.16027 2.17186 2.21149 Alpha virt. eigenvalues -- 2.22513 2.23673 2.27724 2.28458 2.29860 Alpha virt. eigenvalues -- 2.32774 2.35049 2.40327 2.43039 2.46316 Alpha virt. eigenvalues -- 2.47721 2.48080 2.49055 2.51237 2.51703 Alpha virt. eigenvalues -- 2.52364 2.53286 2.53452 2.54838 2.55619 Alpha virt. eigenvalues -- 2.58436 2.58711 2.59951 2.62042 2.62833 Alpha virt. eigenvalues -- 2.64410 2.65173 2.65529 2.66471 2.67659 Alpha virt. eigenvalues -- 2.68489 2.69830 2.70336 2.70903 2.72008 Alpha virt. eigenvalues -- 2.73363 2.76328 2.77741 2.78119 2.79168 Alpha virt. eigenvalues -- 2.80781 2.83629 2.84702 2.88615 2.90067 Alpha virt. eigenvalues -- 2.92629 2.93164 2.94211 2.96693 2.97420 Alpha virt. eigenvalues -- 2.98328 2.99211 3.00007 3.01704 3.03016 Alpha virt. eigenvalues -- 3.04264 3.05628 3.06404 3.07827 3.09081 Alpha virt. eigenvalues -- 3.11752 3.12491 3.13868 3.14538 3.15091 Alpha virt. eigenvalues -- 3.15990 3.16560 3.18473 3.18899 3.19238 Alpha virt. eigenvalues -- 3.21865 3.22748 3.24433 3.25332 3.25762 Alpha virt. eigenvalues -- 3.27462 3.28474 3.29174 3.29402 3.30979 Alpha virt. eigenvalues -- 3.31782 3.33040 3.34066 3.36003 3.36195 Alpha virt. eigenvalues -- 3.38367 3.38448 3.39627 3.40872 3.42473 Alpha virt. eigenvalues -- 3.43365 3.44522 3.44911 3.45456 3.46420 Alpha virt. eigenvalues -- 3.47737 3.47970 3.49479 3.50033 3.50553 Alpha virt. eigenvalues -- 3.51440 3.52925 3.54001 3.54504 3.55783 Alpha virt. eigenvalues -- 3.58610 3.60009 3.60928 3.62373 3.62546 Alpha virt. eigenvalues -- 3.63755 3.64214 3.65771 3.67935 3.69738 Alpha virt. eigenvalues -- 3.70818 3.71868 3.72759 3.74832 3.77082 Alpha virt. eigenvalues -- 3.78044 3.79427 3.79923 3.80735 3.82287 Alpha virt. eigenvalues -- 3.83342 3.84708 3.86608 3.87400 3.88523 Alpha virt. eigenvalues -- 3.93684 3.98684 3.98962 4.00650 4.03445 Alpha virt. eigenvalues -- 4.04815 4.06589 4.14335 4.20112 4.22771 Alpha virt. eigenvalues -- 4.32362 4.39964 4.41372 4.42661 4.47093 Alpha virt. eigenvalues -- 4.53772 4.64144 4.65382 4.67867 4.68125 Alpha virt. eigenvalues -- 4.69422 4.72093 4.82548 4.85897 4.89669 Alpha virt. eigenvalues -- 4.91186 4.92004 4.93467 4.94649 4.96476 Alpha virt. eigenvalues -- 5.03242 5.05065 5.13077 5.15191 5.29170 Alpha virt. eigenvalues -- 5.34897 5.37532 5.38786 5.41329 5.52177 Alpha virt. eigenvalues -- 5.81069 5.89195 6.20100 6.59800 6.67344 Alpha virt. eigenvalues -- 6.69451 6.78812 6.81685 6.83447 6.85941 Alpha virt. eigenvalues -- 6.90950 6.91709 6.95832 7.05140 7.15493 Alpha virt. eigenvalues -- 7.17450 7.32430 7.40111 23.52466 23.58722 Alpha virt. eigenvalues -- 23.80016 23.86066 23.87197 23.88584 23.91332 Alpha virt. eigenvalues -- 23.92801 23.95256 23.98491 23.99791 24.01505 Alpha virt. eigenvalues -- 24.04386 24.09826 35.44200 35.50142 49.82622 Alpha virt. eigenvalues -- 49.92656 49.93074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868887 0.201740 -0.085770 0.145517 0.020310 0.002807 2 O 0.201740 8.338094 0.431099 -0.636424 0.006547 -0.014911 3 C -0.085770 0.431099 6.724346 -0.034638 0.108807 -1.280120 4 C 0.145517 -0.636424 -0.034638 9.828986 -1.748604 -0.051394 5 C 0.020310 0.006547 0.108807 -1.748604 9.820142 -1.824645 6 C 0.002807 -0.014911 -1.280120 -0.051394 -1.824645 9.485530 7 N 0.000517 0.001348 0.043049 -0.026346 0.453901 -0.365328 8 C 0.000754 0.000149 0.004379 -0.220245 -0.062414 -0.736425 9 C -0.000389 0.000068 -0.007011 0.072120 -0.393581 0.841147 10 C -0.000470 0.000309 -0.022634 0.120532 0.183770 0.089333 11 C 0.000039 0.000038 0.013937 0.001370 0.110855 -0.126114 12 C 0.000029 0.000043 0.000579 -0.007797 0.064640 -0.051945 13 C 0.000149 0.000102 0.006555 0.024650 -0.042563 -0.058127 14 C 0.000201 -0.001096 -0.030334 0.030136 -0.312942 -0.120615 15 H 0.000010 0.000008 0.002866 -0.002171 0.010853 -0.007631 16 H 0.000001 0.000000 0.000160 -0.000659 0.000484 0.000009 17 H -0.000000 0.000000 -0.000027 0.000067 -0.000407 0.000259 18 H 0.000000 0.000000 0.000057 0.000319 0.000646 -0.000843 19 N -0.000008 -0.000004 -0.000104 -0.019563 0.010372 0.080354 20 O -0.000001 0.000000 0.000595 0.001985 0.012396 -0.016995 21 O 0.000006 -0.000000 0.001472 0.016852 -0.006247 -0.051951 22 H -0.000001 0.000001 -0.000727 -0.002118 -0.018348 0.045534 23 H 0.000003 -0.000007 -0.000078 -0.002978 0.010987 -0.064567 24 C -0.034249 0.011731 -0.354871 0.385291 -1.345406 0.546470 25 C -0.187619 0.166751 0.219724 -1.809967 0.158128 -0.261569 26 H 0.001592 -0.006265 -0.088328 -0.021371 0.014091 0.014789 27 H 0.000450 -0.000311 -0.009657 -0.003362 -0.019328 -0.115342 28 H -0.000041 -0.000615 0.013377 -0.071280 0.522731 -0.121751 29 H -0.001247 0.008373 -0.043158 0.401711 -0.059155 0.018705 30 H 0.411407 -0.043441 0.015741 -0.002388 0.000856 -0.000558 31 H 0.408466 -0.026050 -0.037474 0.011186 -0.003694 0.001870 32 H 0.404474 -0.028199 -0.042062 0.007014 -0.004379 0.002195 7 8 9 10 11 12 1 C 0.000517 0.000754 -0.000389 -0.000470 0.000039 0.000029 2 O 0.001348 0.000149 0.000068 0.000309 0.000038 0.000043 3 C 0.043049 0.004379 -0.007011 -0.022634 0.013937 0.000579 4 C -0.026346 -0.220245 0.072120 0.120532 0.001370 -0.007797 5 C 0.453901 -0.062414 -0.393581 0.183770 0.110855 0.064640 6 C -0.365328 -0.736425 0.841147 0.089333 -0.126114 -0.051945 7 N 6.605620 0.082164 -0.180774 0.088206 0.036630 0.014671 8 C 0.082164 10.504496 -2.889211 -1.215519 0.009405 0.206091 9 C -0.180774 -2.889211 16.980252 -3.319199 -1.901627 -1.675999 10 C 0.088206 -1.215519 -3.319199 12.839216 -0.261803 -0.106350 11 C 0.036630 0.009405 -1.901627 -0.261803 7.339410 0.310675 12 C 0.014671 0.206091 -1.675999 -0.106350 0.310675 6.544254 13 C 0.045131 -0.635879 0.552553 -0.167633 -0.561291 0.055487 14 C 0.128367 0.548716 -3.196883 -1.430497 0.892044 0.279987 15 H 0.010377 -0.022362 -0.018739 -0.003281 0.007087 0.013639 16 H -0.000080 0.006701 0.019324 -0.006108 0.011315 -0.032294 17 H -0.000032 0.001484 0.012542 -0.000434 -0.037816 0.415629 18 H 0.000065 0.000914 0.005754 -0.057229 0.424105 -0.026064 19 N 0.006779 -0.633180 0.669561 -0.202528 -0.008189 -0.098016 20 O 0.002947 0.070784 -0.042295 -0.101072 -0.007821 0.159137 21 O 0.001131 0.554321 -0.351347 -0.343841 0.090324 0.020736 22 H -0.049224 0.398319 0.051847 -0.052119 -0.008010 0.001468 23 H 0.391973 -0.072363 0.023525 -0.019190 -0.000472 0.000365 24 C -0.144021 0.289678 -0.041647 -0.257020 -0.026738 -0.010598 25 C 0.033806 0.037484 -0.089764 -0.004412 -0.006210 -0.000610 26 H -0.000807 0.000005 0.000163 0.000044 0.000005 0.000002 27 H 0.010592 0.015809 -0.007308 -0.002836 -0.000019 -0.000013 28 H 0.002274 0.030096 0.003011 -0.011144 0.002642 0.002327 29 H 0.000152 0.000994 -0.002909 0.000285 -0.000036 0.000292 30 H 0.000002 -0.000003 0.000002 0.000002 -0.000000 0.000000 31 H -0.000035 -0.000073 0.000058 -0.000002 -0.000000 0.000000 32 H 0.000033 0.000121 -0.000149 -0.000007 0.000001 -0.000001 13 14 15 16 17 18 1 C 0.000149 0.000201 0.000010 0.000001 -0.000000 0.000000 2 O 0.000102 -0.001096 0.000008 0.000000 0.000000 0.000000 3 C 0.006555 -0.030334 0.002866 0.000160 -0.000027 0.000057 4 C 0.024650 0.030136 -0.002171 -0.000659 0.000067 0.000319 5 C -0.042563 -0.312942 0.010853 0.000484 -0.000407 0.000646 6 C -0.058127 -0.120615 -0.007631 0.000009 0.000259 -0.000843 7 N 0.045131 0.128367 0.010377 -0.000080 -0.000032 0.000065 8 C -0.635879 0.548716 -0.022362 0.006701 0.001484 0.000914 9 C 0.552553 -3.196883 -0.018739 0.019324 0.012542 0.005754 10 C -0.167633 -1.430497 -0.003281 -0.006108 -0.000434 -0.057229 11 C -0.561291 0.892044 0.007087 0.011315 -0.037816 0.424105 12 C 0.055487 0.279987 0.013639 -0.032294 0.415629 -0.026064 13 C 6.728129 -0.081410 -0.050345 0.386526 -0.050380 0.004294 14 C -0.081410 9.010721 0.416897 -0.036705 0.008969 0.007412 15 H -0.050345 0.416897 0.525284 -0.004618 -0.000291 0.000054 16 H 0.386526 -0.036705 -0.004618 0.530690 -0.004713 -0.000210 17 H -0.050380 0.008969 -0.000291 -0.004713 0.526139 -0.004341 18 H 0.004294 0.007412 0.000054 -0.000210 -0.004341 0.484630 19 N 0.068882 -0.173129 0.000549 0.000337 -0.000317 -0.016475 20 O 0.002394 -0.107296 0.000081 -0.000005 0.000094 0.013066 21 O -0.049122 0.246488 -0.000101 0.000012 0.000016 -0.000670 22 H -0.006994 -0.026568 0.000385 0.000020 -0.000003 0.000013 23 H 0.000362 0.005231 -0.000234 -0.000000 0.000000 -0.000000 24 C 0.058358 0.220179 -0.003901 -0.000200 0.000041 -0.000096 25 C 0.021818 0.007479 -0.001925 -0.000038 0.000001 -0.000006 26 H -0.000023 -0.000135 -0.000001 0.000000 -0.000000 -0.000000 27 H 0.000576 0.005323 0.000033 -0.000000 0.000000 -0.000000 28 H -0.005324 -0.010122 0.000156 0.000016 0.000000 -0.000017 29 H -0.000318 0.001148 0.000005 0.000000 -0.000000 0.000000 30 H -0.000001 -0.000006 0.000000 0.000000 0.000000 0.000000 31 H 0.000003 -0.000018 0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000109 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000008 -0.000001 0.000006 -0.000001 0.000003 -0.034249 2 O -0.000004 0.000000 -0.000000 0.000001 -0.000007 0.011731 3 C -0.000104 0.000595 0.001472 -0.000727 -0.000078 -0.354871 4 C -0.019563 0.001985 0.016852 -0.002118 -0.002978 0.385291 5 C 0.010372 0.012396 -0.006247 -0.018348 0.010987 -1.345406 6 C 0.080354 -0.016995 -0.051951 0.045534 -0.064567 0.546470 7 N 0.006779 0.002947 0.001131 -0.049224 0.391973 -0.144021 8 C -0.633180 0.070784 0.554321 0.398319 -0.072363 0.289678 9 C 0.669561 -0.042295 -0.351347 0.051847 0.023525 -0.041647 10 C -0.202528 -0.101072 -0.343841 -0.052119 -0.019190 -0.257020 11 C -0.008189 -0.007821 0.090324 -0.008010 -0.000472 -0.026738 12 C -0.098016 0.159137 0.020736 0.001468 0.000365 -0.010598 13 C 0.068882 0.002394 -0.049122 -0.006994 0.000362 0.058358 14 C -0.173129 -0.107296 0.246488 -0.026568 0.005231 0.220179 15 H 0.000549 0.000081 -0.000101 0.000385 -0.000234 -0.003901 16 H 0.000337 -0.000005 0.000012 0.000020 -0.000000 -0.000200 17 H -0.000317 0.000094 0.000016 -0.000003 0.000000 0.000041 18 H -0.016475 0.013066 -0.000670 0.000013 -0.000000 -0.000096 19 N 6.813697 0.417189 0.102521 0.015898 0.001658 -0.011094 20 O 0.417189 7.694725 -0.059857 0.000311 0.000045 -0.002130 21 O 0.102521 -0.059857 8.005130 -0.018964 -0.001482 0.022080 22 H 0.015898 0.000311 -0.018964 0.487397 -0.006962 -0.001190 23 H 0.001658 0.000045 -0.001482 -0.006962 0.398062 0.012338 24 C -0.011094 -0.002130 0.022080 -0.001190 0.012338 6.235248 25 C 0.003824 0.000171 -0.001892 -0.000335 0.007454 0.403109 26 H -0.000001 -0.000000 -0.000000 -0.000001 -0.000030 0.002581 27 H -0.000010 0.000000 0.000000 -0.000011 0.007643 0.438541 28 H -0.001089 -0.000045 0.000798 -0.000174 -0.000209 -0.017094 29 H -0.000013 0.000003 -0.000002 -0.000001 0.000030 0.006659 30 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000995 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 0.007982 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.015696 25 26 27 28 29 30 1 C -0.187619 0.001592 0.000450 -0.000041 -0.001247 0.411407 2 O 0.166751 -0.006265 -0.000311 -0.000615 0.008373 -0.043441 3 C 0.219724 -0.088328 -0.009657 0.013377 -0.043158 0.015741 4 C -1.809967 -0.021371 -0.003362 -0.071280 0.401711 -0.002388 5 C 0.158128 0.014091 -0.019328 0.522731 -0.059155 0.000856 6 C -0.261569 0.014789 -0.115342 -0.121751 0.018705 -0.000558 7 N 0.033806 -0.000807 0.010592 0.002274 0.000152 0.000002 8 C 0.037484 0.000005 0.015809 0.030096 0.000994 -0.000003 9 C -0.089764 0.000163 -0.007308 0.003011 -0.002909 0.000002 10 C -0.004412 0.000044 -0.002836 -0.011144 0.000285 0.000002 11 C -0.006210 0.000005 -0.000019 0.002642 -0.000036 -0.000000 12 C -0.000610 0.000002 -0.000013 0.002327 0.000292 0.000000 13 C 0.021818 -0.000023 0.000576 -0.005324 -0.000318 -0.000001 14 C 0.007479 -0.000135 0.005323 -0.010122 0.001148 -0.000006 15 H -0.001925 -0.000001 0.000033 0.000156 0.000005 0.000000 16 H -0.000038 0.000000 -0.000000 0.000016 0.000000 0.000000 17 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000006 -0.000000 -0.000000 -0.000017 0.000000 0.000000 19 N 0.003824 -0.000001 -0.000010 -0.001089 -0.000013 0.000000 20 O 0.000171 -0.000000 0.000000 -0.000045 0.000003 0.000000 21 O -0.001892 -0.000000 0.000000 0.000798 -0.000002 -0.000000 22 H -0.000335 -0.000001 -0.000011 -0.000174 -0.000001 0.000000 23 H 0.007454 -0.000030 0.007643 -0.000209 0.000030 -0.000000 24 C 0.403109 0.002581 0.438541 -0.017094 0.006659 -0.000995 25 C 6.885726 0.431705 0.027219 0.003377 0.024536 -0.004404 26 H 0.431705 0.540448 -0.006393 0.000096 -0.000297 0.000139 27 H 0.027219 -0.006393 0.547005 -0.000403 0.000081 -0.000002 28 H 0.003377 0.000096 -0.000403 0.537184 -0.005359 -0.000000 29 H 0.024536 -0.000297 0.000081 -0.005359 0.526176 -0.000043 30 H -0.004404 0.000139 -0.000002 -0.000000 -0.000043 0.504435 31 H 0.013609 -0.000654 0.000046 -0.000003 0.000101 -0.022790 32 H 0.019632 -0.000849 0.000034 -0.000002 0.000087 -0.023151 31 32 1 C 0.408466 0.404474 2 O -0.026050 -0.028199 3 C -0.037474 -0.042062 4 C 0.011186 0.007014 5 C -0.003694 -0.004379 6 C 0.001870 0.002195 7 N -0.000035 0.000033 8 C -0.000073 0.000121 9 C 0.000058 -0.000149 10 C -0.000002 -0.000007 11 C -0.000000 0.000001 12 C 0.000000 -0.000001 13 C 0.000003 -0.000000 14 C -0.000018 0.000109 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H 0.000000 -0.000000 18 H -0.000000 0.000000 19 N 0.000000 -0.000000 20 O 0.000000 0.000000 21 O -0.000000 0.000000 22 H -0.000000 -0.000000 23 H 0.000002 -0.000001 24 C 0.007982 0.015696 25 C 0.013609 0.019632 26 H -0.000654 -0.000849 27 H 0.000046 0.000034 28 H -0.000003 -0.000002 29 H 0.000101 0.000087 30 H -0.022790 -0.023151 31 H 0.537971 -0.043506 32 H -0.043506 0.542872 Mulliken charges: 1 1 C -0.157562 2 O -0.409079 3 C 0.450248 4 C -0.386432 5 C 0.331197 6 C 0.141827 7 N -0.193085 8 C -0.275190 9 C 0.886905 10 C 0.263632 11 C -0.303736 12 C -0.080368 13 C -0.246561 14 C -0.281653 15 H 0.127314 16 H 0.130034 17 H 0.133518 18 H 0.164620 19 N -0.027904 20 O -0.038406 21 O -0.176412 22 H 0.190556 23 H 0.308897 24 C -0.404732 25 C -0.096801 26 H 0.119493 27 H 0.111644 28 H 0.126588 29 H 0.123203 30 H 0.165199 31 H 0.153007 32 H 0.150037 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310681 2 O -0.409079 3 C 0.450248 4 C -0.263229 5 C 0.457785 6 C 0.141827 7 N 0.115811 8 C -0.084634 9 C 0.886905 10 C 0.263632 11 C -0.139116 12 C 0.053150 13 C -0.116526 14 C -0.154339 19 N -0.027904 20 O -0.038406 21 O -0.176412 24 C -0.293088 25 C 0.022693 APT charges: 1 1 C 0.578220 2 O -1.076352 3 C 0.860595 4 C -0.299337 5 C 0.090541 6 C -0.265334 7 N -0.005728 8 C 0.569036 9 C -0.086036 10 C -0.021799 11 C -0.053153 12 C -0.025981 13 C 0.067645 14 C -0.109667 15 H 0.067268 16 H 0.073867 17 H 0.078719 18 H 0.120114 19 N 1.231995 20 O -0.639017 21 O -0.747130 22 H 0.064640 23 H 0.224024 24 C 0.293936 25 C -0.262639 26 H 0.075582 27 H 0.065398 28 H 0.058289 29 H 0.081042 30 H 0.029837 31 H -0.017994 32 H -0.020581 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.569482 2 O -1.076352 3 C 0.860595 4 C -0.218296 5 C 0.148831 6 C -0.265334 7 N 0.218296 8 C 0.633676 9 C -0.086036 10 C -0.021799 11 C 0.066961 12 C 0.052738 13 C 0.141512 14 C -0.042398 19 N 1.231995 20 O -0.639017 21 O -0.747130 24 C 0.359334 25 C -0.187057 Electronic spatial extent (au): = 6125.8101 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6373 Y= 1.2773 Z= 5.0228 Tot= 5.8151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6512 YY= -90.1580 ZZ= -97.8690 XY= 13.9232 XZ= 2.1504 YZ= -10.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.5749 YY= -8.9319 ZZ= -16.6430 XY= 13.9232 XZ= 2.1504 YZ= -10.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -206.7253 YYY= 16.9438 ZZZ= 2.2916 XYY= 25.0999 XXY= 53.5554 XXZ= 7.2233 XZZ= -5.9070 YZZ= -11.1791 YYZ= 30.6684 XYZ= -6.4393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4489.8923 YYYY= -1029.0325 ZZZZ= -677.2727 XXXY= 28.2458 XXXZ= 53.5553 YYYX= 83.0180 YYYZ= -27.0409 ZZZX= -15.1994 ZZZY= -33.7363 XXYY= -1114.5768 XXZZ= -1127.4551 YYZZ= -268.8287 XXYZ= -94.8100 YYXZ= 13.4178 ZZXY= -2.5761 N-N= 1.352170133964D+03 E-N=-4.729117222102D+03 KE= 8.729821968776D+02 Exact polarizability: 310.867 2.287 176.809 -11.952 -7.775 148.923 Approx polarizability: 455.402 -8.534 310.791 -31.313 -27.854 268.624 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 --- -2.0848 -0.0002 0.0003 0.0004 1.7826 3.0914 Low frequencies --- 22.2840 26.8852 50.3657 Diagonal vibrational polarizability: 147.6443707 23.8486366 55.3537712 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 -- 22.2795 26.8834 50.3641 Red. masses -- 4.3074 6.8584 4.9726 Frc consts -- 0.0013 0.0029 0.0074 IR Inten -- 0.0884 2.2809 1.7768 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.20 0.11 -0.13 -0.07 0.10 -0.07 -0.09 -0.01 2 8 0.03 0.04 0.02 -0.14 0.04 0.11 -0.08 -0.14 -0.07 3 6 0.02 0.01 0.00 -0.11 0.03 0.05 -0.06 -0.05 -0.02 4 6 0.00 -0.14 -0.08 -0.12 0.14 0.06 -0.08 -0.13 -0.09 5 6 -0.01 -0.18 -0.10 -0.09 0.14 0.01 -0.07 -0.08 -0.07 6 6 0.00 -0.07 -0.03 -0.05 0.03 -0.06 -0.03 0.06 0.02 7 7 0.00 -0.08 -0.04 -0.04 0.03 -0.10 -0.02 0.05 -0.00 8 6 -0.00 -0.05 -0.05 -0.03 0.02 -0.10 -0.01 0.03 -0.06 9 6 -0.04 -0.03 -0.03 0.00 0.00 -0.09 0.01 0.02 -0.03 10 6 -0.01 0.01 0.01 0.09 -0.03 0.01 0.05 0.01 0.01 11 6 -0.05 0.03 0.03 0.13 -0.04 0.05 0.13 -0.01 0.10 12 6 -0.12 0.02 0.00 0.08 -0.02 -0.02 0.18 -0.02 0.15 13 6 -0.16 -0.02 -0.04 -0.01 0.01 -0.12 0.13 -0.00 0.09 14 6 -0.12 -0.05 -0.06 -0.05 0.02 -0.16 0.05 0.02 0.00 15 1 -0.15 -0.08 -0.09 -0.11 0.04 -0.23 0.02 0.03 -0.03 16 1 -0.22 -0.03 -0.06 -0.05 0.02 -0.18 0.16 -0.01 0.12 17 1 -0.16 0.04 0.01 0.10 -0.03 0.00 0.25 -0.04 0.23 18 1 -0.02 0.06 0.06 0.20 -0.06 0.13 0.16 -0.02 0.13 19 7 0.07 0.02 0.03 0.16 -0.04 0.07 -0.01 0.02 -0.05 20 8 0.12 0.05 0.09 0.28 -0.06 0.22 0.04 -0.01 0.01 21 8 0.08 0.00 -0.03 0.10 -0.02 -0.04 -0.10 0.06 -0.15 22 1 0.02 -0.05 -0.07 -0.04 -0.01 -0.12 -0.01 -0.00 -0.11 23 1 0.02 -0.08 -0.04 -0.03 0.02 -0.11 -0.01 0.05 -0.00 24 6 0.02 0.07 0.06 -0.04 -0.07 -0.07 -0.00 0.17 0.11 25 6 0.03 0.11 0.07 -0.07 -0.08 -0.01 -0.02 0.12 0.09 26 1 0.05 0.23 0.14 -0.06 -0.16 -0.02 0.00 0.21 0.16 27 1 0.03 0.16 0.12 -0.01 -0.15 -0.12 0.03 0.29 0.19 28 1 -0.02 -0.30 -0.16 -0.10 0.23 0.01 -0.08 -0.16 -0.12 29 1 -0.01 -0.23 -0.14 -0.15 0.22 0.11 -0.11 -0.25 -0.16 30 1 0.06 0.20 0.11 -0.15 -0.03 0.16 -0.10 -0.21 -0.08 31 1 -0.04 0.23 0.22 -0.08 -0.08 0.01 -0.04 -0.10 0.16 32 1 0.16 0.29 0.08 -0.14 -0.16 0.14 -0.06 0.06 -0.07 4 5 6 A A A Frequencies -- 79.9644 83.1775 124.1043 Red. masses -- 6.0305 6.5063 4.3184 Frc consts -- 0.0227 0.0265 0.0392 IR Inten -- 1.6005 3.7725 2.4120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.18 -0.07 -0.17 -0.15 -0.03 0.10 0.10 2 8 -0.08 -0.04 -0.00 -0.04 0.02 -0.01 -0.08 -0.15 -0.10 3 6 -0.06 -0.08 -0.06 -0.03 0.10 0.04 -0.05 -0.05 -0.06 4 6 -0.08 -0.08 -0.09 -0.03 0.08 0.03 -0.05 0.02 -0.04 5 6 -0.06 -0.05 -0.10 -0.03 0.06 0.03 -0.02 0.10 -0.00 6 6 -0.03 -0.04 -0.09 -0.03 0.09 0.04 -0.00 0.10 -0.00 7 7 -0.02 0.03 -0.04 -0.04 0.01 -0.00 -0.01 0.05 -0.01 8 6 -0.02 0.07 0.02 -0.02 -0.07 -0.02 0.01 -0.03 0.01 9 6 0.00 0.05 -0.01 0.01 -0.09 -0.02 0.06 -0.04 0.05 10 6 0.04 0.01 0.03 0.03 -0.05 -0.00 -0.03 -0.01 -0.05 11 6 0.11 -0.01 0.08 -0.02 -0.02 0.02 -0.14 0.03 -0.15 12 6 0.15 -0.00 0.08 -0.06 -0.04 0.03 -0.09 0.00 -0.08 13 6 0.09 0.04 0.01 -0.07 -0.08 0.01 0.08 -0.05 0.12 14 6 0.01 0.07 -0.04 -0.03 -0.11 -0.02 0.15 -0.07 0.17 15 1 -0.03 0.10 -0.08 -0.05 -0.14 -0.04 0.25 -0.11 0.29 16 1 0.10 0.05 0.00 -0.11 -0.10 0.02 0.15 -0.08 0.22 17 1 0.21 -0.02 0.13 -0.08 -0.02 0.04 -0.17 0.03 -0.16 18 1 0.14 -0.04 0.11 -0.01 0.02 0.03 -0.23 0.06 -0.25 19 7 0.02 0.00 0.04 0.11 -0.02 -0.03 0.05 -0.01 0.00 20 8 -0.15 0.05 -0.18 -0.02 0.12 -0.20 0.10 0.00 0.07 21 8 0.17 -0.05 0.26 0.32 -0.13 0.13 0.08 -0.03 -0.00 22 1 -0.04 0.12 0.12 -0.05 -0.12 -0.06 -0.04 -0.09 -0.01 23 1 -0.01 0.05 -0.00 -0.08 0.02 -0.01 -0.06 0.04 -0.05 24 6 -0.02 -0.08 -0.09 -0.02 0.17 0.09 -0.00 0.06 -0.02 25 6 -0.04 -0.10 -0.07 -0.02 0.18 0.09 -0.02 -0.01 -0.04 26 1 -0.03 -0.12 -0.06 -0.01 0.23 0.13 -0.02 -0.04 -0.04 27 1 0.00 -0.08 -0.09 -0.01 0.21 0.12 0.01 0.06 -0.02 28 1 -0.06 -0.03 -0.11 -0.04 0.03 0.00 -0.02 0.17 0.02 29 1 -0.10 -0.08 -0.09 -0.03 0.04 0.01 -0.06 0.01 -0.04 30 1 -0.03 0.26 0.26 -0.09 -0.32 -0.25 -0.05 0.08 0.10 31 1 -0.19 0.21 0.23 0.11 -0.22 -0.13 -0.17 0.14 0.30 32 1 0.18 0.19 0.18 -0.26 -0.13 -0.17 0.17 0.26 0.04 7 8 9 A A A Frequencies -- 127.7041 158.7418 204.5333 Red. masses -- 4.9830 4.3483 1.7888 Frc consts -- 0.0479 0.0646 0.0441 IR Inten -- 10.1086 3.9391 1.8686 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 -0.05 0.03 -0.15 0.01 0.04 -0.03 2 8 0.04 -0.10 -0.11 0.03 0.17 0.09 0.02 -0.05 -0.03 3 6 -0.01 -0.08 -0.01 -0.04 -0.00 0.04 0.01 0.01 0.04 4 6 0.03 -0.02 0.10 -0.04 -0.12 0.00 0.02 0.05 0.07 5 6 0.00 0.04 0.20 -0.06 -0.17 0.00 0.00 0.00 0.04 6 6 -0.05 0.02 0.18 -0.07 -0.10 0.04 -0.01 -0.07 -0.01 7 7 -0.04 0.06 0.18 -0.03 -0.00 0.06 0.01 -0.06 -0.05 8 6 -0.02 0.01 0.02 -0.04 0.05 -0.00 -0.01 0.00 -0.06 9 6 -0.01 -0.03 -0.05 -0.03 0.04 -0.05 -0.05 0.03 -0.06 10 6 0.03 -0.03 -0.00 -0.06 0.03 -0.10 -0.05 0.03 -0.06 11 6 0.06 -0.02 0.05 -0.06 0.03 -0.12 -0.02 0.02 -0.03 12 6 0.03 -0.02 0.03 0.06 0.02 -0.03 0.04 0.01 0.03 13 6 -0.05 -0.01 -0.06 0.16 0.01 0.09 0.04 0.01 0.03 14 6 -0.06 -0.01 -0.10 0.10 0.04 0.05 -0.02 0.03 -0.03 15 1 -0.10 -0.01 -0.15 0.16 0.04 0.12 -0.03 0.03 -0.04 16 1 -0.09 -0.01 -0.10 0.28 -0.00 0.21 0.09 -0.00 0.08 17 1 0.05 -0.02 0.06 0.09 0.01 -0.02 0.09 -0.00 0.08 18 1 0.10 -0.02 0.10 -0.11 0.02 -0.18 -0.01 0.01 -0.03 19 7 0.05 0.01 -0.08 0.03 0.02 -0.02 -0.02 0.01 0.01 20 8 0.05 0.09 -0.08 0.09 0.05 0.05 -0.00 -0.02 0.03 21 8 0.06 -0.01 -0.16 0.10 -0.01 0.00 0.01 -0.00 0.06 22 1 0.01 -0.03 -0.07 -0.01 0.07 -0.00 0.03 0.05 -0.05 23 1 -0.02 0.09 0.25 0.03 0.02 0.12 0.05 -0.08 -0.06 24 6 -0.10 -0.06 0.07 -0.09 -0.08 0.03 -0.00 -0.05 0.01 25 6 -0.08 -0.11 -0.03 -0.08 -0.04 0.02 0.00 0.01 0.04 26 1 -0.12 -0.18 -0.13 -0.09 -0.01 0.01 0.00 0.05 0.06 27 1 -0.15 -0.08 0.05 -0.11 -0.06 0.04 -0.01 -0.07 -0.01 28 1 0.04 0.10 0.27 -0.06 -0.24 -0.02 0.00 0.02 0.04 29 1 0.08 0.00 0.11 -0.02 -0.16 -0.02 0.02 0.10 0.10 30 1 0.12 0.30 -0.08 0.05 0.19 -0.12 -0.02 -0.38 -0.34 31 1 -0.20 0.26 0.00 -0.04 0.02 -0.46 0.13 0.01 0.47 32 1 0.15 0.27 -0.09 -0.22 -0.23 -0.05 -0.10 0.53 -0.25 10 11 12 A A A Frequencies -- 222.1066 234.5173 265.9461 Red. masses -- 3.1303 2.4390 4.2876 Frc consts -- 0.0910 0.0790 0.1787 IR Inten -- 1.0813 13.9496 4.6924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 -0.10 -0.06 0.10 -0.13 0.06 -0.05 0.06 2 8 -0.03 0.04 0.03 -0.01 -0.09 -0.04 0.01 -0.10 -0.09 3 6 -0.05 -0.01 0.04 -0.03 -0.03 0.06 0.03 0.05 0.00 4 6 -0.06 -0.04 0.01 -0.04 0.02 0.07 0.05 0.09 0.05 5 6 -0.04 -0.04 -0.02 -0.02 0.03 0.02 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.03 0.02 -0.01 0.00 -0.06 -0.10 -0.03 7 7 0.02 -0.03 -0.04 0.06 -0.07 -0.10 -0.06 -0.15 -0.09 8 6 0.03 -0.02 0.06 0.05 -0.03 -0.09 -0.09 -0.01 0.04 9 6 0.12 -0.02 0.15 0.02 0.01 -0.02 -0.08 0.03 0.10 10 6 0.12 -0.03 0.14 0.03 0.03 -0.01 -0.07 -0.04 0.09 11 6 0.06 -0.02 0.05 0.02 0.04 -0.00 -0.01 -0.10 0.00 12 6 -0.04 0.02 -0.12 -0.01 0.03 0.00 0.08 -0.03 -0.11 13 6 -0.01 0.03 -0.09 -0.01 0.00 0.00 0.10 0.07 -0.08 14 6 0.10 0.01 0.08 0.00 -0.01 -0.00 0.03 0.12 0.03 15 1 0.12 0.03 0.11 -0.00 -0.03 -0.01 0.05 0.24 0.05 16 1 -0.10 0.06 -0.20 -0.03 -0.01 0.00 0.15 0.11 -0.13 17 1 -0.14 0.04 -0.26 -0.03 0.04 0.01 0.12 -0.07 -0.19 18 1 0.05 -0.05 0.03 0.03 0.06 0.00 -0.03 -0.23 -0.02 19 7 0.03 0.01 0.02 -0.01 0.01 0.02 -0.02 0.02 0.03 20 8 -0.02 0.04 -0.05 -0.03 -0.06 0.00 -0.01 0.19 0.04 21 8 -0.03 0.04 -0.06 -0.03 0.03 0.08 0.05 -0.05 -0.08 22 1 -0.02 -0.08 0.04 0.06 -0.03 -0.10 -0.06 -0.02 -0.03 23 1 0.03 -0.07 -0.11 0.08 -0.11 -0.17 -0.01 -0.24 -0.22 24 6 -0.01 -0.05 -0.01 0.04 0.02 0.06 -0.05 0.00 0.02 25 6 -0.03 -0.02 0.03 0.01 0.01 0.09 -0.00 0.11 0.04 26 1 -0.02 0.00 0.07 0.02 -0.01 0.11 -0.01 0.17 0.04 27 1 0.00 -0.06 -0.02 0.08 0.02 0.06 -0.08 -0.00 0.01 28 1 -0.05 -0.03 -0.04 -0.03 0.05 -0.00 0.02 -0.06 0.05 29 1 -0.08 -0.04 0.01 -0.07 0.04 0.08 0.09 0.13 0.08 30 1 -0.05 -0.23 -0.39 0.12 0.53 0.04 0.04 0.20 0.29 31 1 0.02 0.05 0.23 -0.36 0.17 -0.51 -0.07 -0.02 -0.15 32 1 -0.27 0.42 -0.26 0.02 -0.24 0.02 0.25 -0.28 0.17 13 14 15 A A A Frequencies -- 308.5325 352.4828 388.7913 Red. masses -- 4.8537 4.4780 7.6270 Frc consts -- 0.2722 0.3278 0.6793 IR Inten -- 14.5932 18.7757 7.5077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 -0.11 0.07 -0.00 0.00 -0.17 0.02 0.02 2 8 0.00 -0.03 0.09 0.07 0.10 0.07 -0.14 0.03 -0.02 3 6 -0.01 -0.07 0.07 0.01 -0.12 -0.04 -0.05 0.06 -0.08 4 6 -0.05 -0.02 -0.02 -0.01 -0.14 -0.07 0.02 0.04 0.00 5 6 0.05 0.09 -0.11 0.01 0.10 0.08 0.03 -0.04 0.02 6 6 0.13 0.08 -0.10 0.00 0.21 0.14 0.09 -0.05 0.03 7 7 0.05 0.06 0.01 -0.01 -0.03 -0.12 0.08 -0.08 0.15 8 6 0.02 0.06 0.15 -0.01 -0.09 -0.20 0.11 -0.18 0.07 9 6 -0.08 0.02 0.04 -0.04 0.00 0.02 0.04 -0.15 -0.01 10 6 -0.14 -0.06 -0.01 -0.05 -0.00 0.04 -0.03 0.03 -0.04 11 6 -0.09 -0.10 -0.01 0.01 -0.05 -0.00 0.03 -0.04 -0.14 12 6 0.05 -0.09 0.06 0.03 -0.03 -0.05 0.15 -0.10 -0.03 13 6 -0.00 0.01 0.00 0.04 -0.01 -0.04 0.07 -0.19 -0.12 14 6 -0.10 0.06 -0.03 -0.00 0.02 0.01 -0.02 -0.15 -0.13 15 1 -0.12 0.10 -0.05 0.00 0.08 0.02 -0.07 -0.07 -0.18 16 1 0.06 0.04 -0.00 0.06 0.02 -0.06 0.06 -0.21 -0.10 17 1 0.17 -0.14 0.12 0.04 -0.04 -0.08 0.18 -0.09 0.11 18 1 -0.10 -0.14 -0.02 0.01 -0.12 0.01 -0.03 -0.13 -0.20 19 7 -0.06 -0.05 -0.01 -0.06 0.03 0.06 -0.06 0.18 0.07 20 8 -0.00 0.12 0.06 -0.06 0.10 0.07 -0.03 0.22 0.11 21 8 0.04 -0.13 -0.11 -0.00 -0.02 0.05 -0.08 0.21 0.13 22 1 0.03 0.09 0.21 0.02 -0.21 -0.46 0.10 -0.12 0.19 23 1 -0.04 0.08 0.01 -0.00 -0.17 -0.37 -0.01 -0.00 0.26 24 6 0.18 0.01 -0.04 0.01 0.08 0.09 0.03 0.05 -0.04 25 6 0.09 -0.07 0.07 -0.03 -0.15 -0.06 0.04 0.03 -0.10 26 1 0.13 -0.12 0.14 -0.05 -0.21 -0.12 0.05 -0.01 -0.09 27 1 0.30 -0.00 -0.04 0.03 0.10 0.11 -0.06 0.09 -0.02 28 1 -0.00 0.18 -0.17 0.02 0.10 0.11 0.00 -0.03 -0.02 29 1 -0.18 -0.02 -0.02 -0.05 -0.23 -0.13 0.14 0.06 0.02 30 1 0.07 0.12 -0.26 0.04 -0.14 -0.08 -0.16 0.01 0.01 31 1 -0.20 0.12 -0.12 0.18 -0.03 0.08 -0.16 0.02 0.02 32 1 -0.24 0.14 -0.14 -0.03 0.08 -0.03 -0.16 0.02 0.01 16 17 18 A A A Frequencies -- 412.2236 424.9764 429.9105 Red. masses -- 5.0014 3.0572 3.4935 Frc consts -- 0.5007 0.3253 0.3804 IR Inten -- 11.3801 2.1459 1.1892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.04 -0.02 0.01 0.00 0.07 -0.00 -0.01 2 8 -0.14 0.09 -0.03 -0.01 -0.01 0.00 0.05 -0.01 0.00 3 6 -0.05 0.04 -0.15 0.00 0.01 0.00 0.01 -0.03 0.03 4 6 0.03 -0.02 -0.02 0.03 0.18 0.11 -0.01 0.04 0.03 5 6 0.00 -0.03 0.13 -0.02 -0.17 -0.12 -0.02 -0.03 -0.05 6 6 0.06 -0.03 0.13 0.01 -0.00 -0.01 -0.03 0.03 -0.02 7 7 0.16 -0.15 -0.02 0.01 0.02 0.02 -0.04 0.01 -0.04 8 6 0.13 -0.00 0.06 0.00 0.01 -0.04 -0.04 0.00 0.04 9 6 0.04 0.07 0.10 -0.03 0.02 -0.03 0.05 -0.03 0.07 10 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.02 0.15 -0.04 0.17 11 6 -0.10 0.04 -0.03 0.03 -0.01 0.05 -0.13 0.02 -0.15 12 6 0.03 0.05 0.09 -0.03 -0.00 -0.02 0.02 -0.01 0.02 13 6 -0.02 0.12 0.04 -0.01 0.01 -0.01 0.10 -0.03 0.11 14 6 -0.07 0.12 -0.03 0.03 0.00 0.05 -0.13 0.02 -0.16 15 1 -0.15 0.14 -0.12 0.09 -0.02 0.11 -0.35 0.08 -0.41 16 1 -0.01 0.13 0.02 -0.02 0.02 -0.02 0.18 -0.05 0.20 17 1 0.12 0.01 0.13 -0.05 0.00 -0.05 -0.01 -0.00 -0.01 18 1 -0.17 0.09 -0.11 0.09 -0.02 0.11 -0.36 0.07 -0.41 19 7 0.01 -0.08 -0.03 -0.02 -0.01 -0.00 0.08 -0.00 0.06 20 8 0.01 -0.10 -0.03 -0.01 0.01 0.01 -0.00 -0.02 -0.05 21 8 0.04 -0.11 -0.07 0.01 -0.03 -0.01 -0.03 0.06 -0.02 22 1 0.23 -0.02 -0.11 0.02 0.02 -0.06 -0.08 -0.04 0.04 23 1 0.25 -0.31 -0.26 0.02 0.03 0.05 -0.06 -0.01 -0.08 24 6 -0.01 0.06 0.04 0.04 0.16 0.10 -0.01 0.04 0.04 25 6 0.02 0.02 -0.14 -0.02 -0.17 -0.11 -0.04 -0.07 0.00 26 1 0.01 0.02 -0.15 -0.04 -0.34 -0.22 -0.04 -0.12 -0.03 27 1 -0.16 0.13 0.07 0.08 0.37 0.24 0.05 0.10 0.08 28 1 0.01 -0.03 0.14 -0.06 -0.40 -0.25 -0.03 -0.09 -0.09 29 1 0.22 -0.04 -0.02 0.05 0.34 0.20 -0.07 0.09 0.06 30 1 -0.20 -0.04 0.05 -0.01 -0.02 -0.03 0.06 -0.02 -0.01 31 1 -0.09 -0.01 0.05 -0.03 0.01 0.04 0.07 -0.01 0.01 32 1 -0.14 0.01 0.03 -0.02 0.05 -0.02 0.07 0.01 -0.01 19 20 21 A A A Frequencies -- 465.7218 492.1535 514.3678 Red. masses -- 4.5124 4.9535 3.0822 Frc consts -- 0.5766 0.7069 0.4805 IR Inten -- 2.6586 10.9648 35.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.00 -0.14 0.03 0.00 -0.09 0.01 -0.00 2 8 0.07 0.04 -0.01 -0.03 -0.03 0.16 -0.01 -0.11 0.08 3 6 -0.03 -0.09 -0.00 0.06 -0.12 -0.10 0.10 0.14 0.09 4 6 -0.06 0.00 0.02 0.11 -0.01 -0.07 0.09 0.03 -0.04 5 6 -0.04 0.05 -0.02 0.12 0.08 0.04 0.05 -0.07 -0.05 6 6 -0.04 0.03 -0.04 0.01 -0.03 -0.03 -0.01 0.13 0.07 7 7 -0.05 -0.09 -0.09 -0.13 -0.14 0.02 -0.09 0.02 0.02 8 6 -0.05 -0.05 0.22 -0.17 -0.02 0.08 -0.06 -0.09 -0.05 9 6 0.07 -0.07 0.13 -0.17 -0.02 -0.08 0.03 -0.04 0.09 10 6 -0.11 0.04 -0.15 -0.00 -0.01 0.04 -0.03 0.02 -0.00 11 6 -0.04 0.03 -0.02 0.02 -0.01 0.08 -0.06 0.04 -0.02 12 6 0.12 0.02 0.12 -0.06 0.05 -0.10 0.07 0.05 0.05 13 6 -0.08 0.03 -0.14 0.08 0.01 0.05 -0.02 0.06 -0.06 14 6 0.06 -0.02 0.01 0.00 0.02 -0.01 0.03 0.03 -0.00 15 1 0.09 0.01 0.04 0.05 0.07 0.05 0.00 0.08 -0.03 16 1 -0.25 0.05 -0.28 0.17 -0.02 0.17 -0.11 0.06 -0.12 17 1 0.29 -0.02 0.31 -0.12 0.05 -0.21 0.14 0.03 0.10 18 1 -0.01 0.01 0.00 0.08 -0.08 0.15 -0.10 0.02 -0.06 19 7 0.01 0.05 -0.11 0.09 0.04 -0.03 0.00 0.01 -0.02 20 8 0.09 -0.08 -0.03 0.06 -0.09 -0.10 0.01 -0.05 -0.01 21 8 0.02 0.09 0.04 0.00 0.13 0.02 0.02 0.01 0.01 22 1 -0.14 -0.07 0.34 -0.12 0.07 0.14 -0.10 -0.24 -0.23 23 1 -0.12 -0.14 -0.21 -0.17 -0.12 0.04 -0.14 -0.02 -0.08 24 6 -0.02 0.08 0.06 0.05 0.09 0.03 -0.02 -0.06 -0.04 25 6 -0.07 -0.07 0.01 0.08 -0.01 -0.06 0.04 0.01 -0.02 26 1 -0.06 -0.05 0.05 0.07 0.15 -0.01 -0.03 -0.18 -0.24 27 1 0.05 0.20 0.13 0.08 0.25 0.14 -0.05 -0.32 -0.21 28 1 -0.04 0.10 -0.00 0.17 0.22 0.17 0.04 -0.38 -0.14 29 1 -0.12 0.09 0.07 0.17 0.10 0.00 0.05 -0.22 -0.20 30 1 0.05 -0.05 0.02 0.03 0.06 -0.14 0.06 0.07 -0.10 31 1 0.17 -0.03 0.01 -0.22 0.05 -0.03 -0.22 0.04 -0.01 32 1 0.12 -0.01 0.00 -0.29 0.07 -0.02 -0.15 0.05 -0.03 22 23 24 A A A Frequencies -- 541.6112 557.3375 584.3114 Red. masses -- 3.7363 5.2413 3.8559 Frc consts -- 0.6458 0.9592 0.7757 IR Inten -- 18.7783 3.2119 8.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 0.07 -0.01 -0.00 -0.01 0.00 -0.00 2 8 -0.02 0.02 -0.10 -0.01 0.06 -0.11 0.01 -0.03 0.03 3 6 -0.04 0.14 0.09 -0.11 0.02 0.07 0.05 0.06 0.02 4 6 -0.06 -0.03 0.03 -0.10 -0.06 0.10 0.02 0.01 -0.06 5 6 -0.04 -0.02 -0.00 0.03 0.03 -0.06 -0.04 0.01 0.04 6 6 0.07 0.14 0.11 0.11 0.04 -0.02 -0.03 0.08 0.08 7 7 0.06 -0.07 -0.04 -0.04 -0.12 0.16 0.01 -0.08 -0.16 8 6 0.02 0.06 0.10 -0.01 -0.23 -0.00 -0.03 0.07 0.20 9 6 -0.13 0.05 -0.04 -0.09 -0.10 -0.05 0.04 -0.05 -0.12 10 6 -0.04 -0.03 -0.00 -0.02 0.03 0.05 0.06 0.01 -0.05 11 6 0.02 -0.12 0.04 -0.03 0.12 0.11 0.08 0.10 0.03 12 6 -0.07 -0.11 -0.07 0.02 0.24 -0.06 -0.04 0.11 -0.03 13 6 0.03 -0.04 0.04 0.10 0.10 0.02 0.04 -0.05 0.04 14 6 -0.08 0.02 0.05 0.08 0.03 -0.12 0.07 -0.09 -0.13 15 1 -0.01 0.03 0.13 0.10 0.12 -0.09 0.08 -0.15 -0.12 16 1 0.19 -0.00 0.09 0.06 -0.01 0.19 -0.00 -0.15 0.19 17 1 -0.08 -0.12 -0.12 0.01 0.23 -0.14 -0.12 0.16 -0.03 18 1 0.10 -0.17 0.13 0.01 0.04 0.15 0.13 0.16 0.09 19 7 0.08 0.05 -0.04 -0.01 -0.03 0.02 -0.06 -0.05 0.04 20 8 0.07 -0.06 -0.08 -0.04 -0.03 0.01 -0.06 0.09 0.07 21 8 0.00 0.14 0.03 0.01 -0.08 -0.04 -0.03 -0.11 -0.03 22 1 0.09 0.13 0.11 0.05 -0.21 -0.06 -0.09 0.23 0.54 23 1 0.06 -0.13 -0.16 -0.19 -0.05 0.24 -0.03 -0.03 -0.10 24 6 0.03 -0.02 -0.03 0.08 0.06 -0.11 -0.03 -0.01 0.07 25 6 -0.01 -0.02 0.00 -0.05 -0.02 0.04 0.01 -0.02 -0.03 26 1 -0.01 -0.34 -0.13 0.03 -0.22 0.13 -0.05 -0.14 -0.20 27 1 -0.01 -0.28 -0.20 0.13 -0.03 -0.16 -0.09 -0.14 -0.02 28 1 -0.11 -0.26 -0.21 -0.07 0.11 -0.23 -0.03 -0.21 -0.00 29 1 -0.11 -0.30 -0.13 -0.20 -0.11 0.06 0.02 -0.17 -0.16 30 1 -0.06 -0.04 0.07 -0.09 -0.06 0.11 0.04 0.01 -0.04 31 1 0.08 -0.02 0.03 0.17 -0.04 0.03 -0.05 0.01 0.00 32 1 0.14 -0.02 0.01 0.18 -0.04 0.02 -0.04 0.02 -0.01 25 26 27 A A A Frequencies -- 643.9876 679.4691 688.6538 Red. masses -- 6.5983 5.1652 5.1566 Frc consts -- 1.6123 1.4050 1.4408 IR Inten -- 1.8497 5.3500 3.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.04 -0.04 0.00 0.01 0.02 -0.01 0.00 2 8 -0.02 -0.00 0.01 -0.03 0.05 -0.07 0.04 -0.06 0.09 3 6 -0.05 -0.02 0.09 -0.02 0.02 -0.00 0.02 -0.05 -0.01 4 6 0.16 -0.20 0.24 0.02 -0.05 0.06 0.04 0.02 0.00 5 6 0.35 -0.02 0.00 0.04 -0.01 0.06 0.03 -0.03 -0.05 6 6 0.05 0.04 -0.06 0.03 -0.01 0.01 -0.04 0.03 -0.01 7 7 -0.03 -0.03 -0.07 -0.02 0.02 -0.07 0.11 0.08 -0.03 8 6 -0.05 0.10 0.01 -0.07 0.09 -0.07 0.16 -0.04 0.02 9 6 0.05 0.06 -0.01 -0.02 -0.04 -0.18 0.10 -0.07 0.04 10 6 0.07 0.03 -0.03 0.06 -0.19 0.05 -0.10 -0.13 -0.08 11 6 0.08 0.03 -0.09 -0.25 -0.08 0.04 -0.11 -0.12 0.21 12 6 -0.00 -0.06 0.03 0.03 -0.02 0.14 -0.11 0.01 -0.05 13 6 -0.04 -0.05 -0.00 -0.09 0.15 -0.06 0.07 0.12 0.11 14 6 -0.02 -0.02 0.05 0.25 -0.03 -0.05 0.05 0.04 -0.20 15 1 -0.06 -0.07 0.01 0.34 -0.17 0.05 0.00 -0.02 -0.26 16 1 -0.05 -0.01 -0.09 -0.28 0.10 -0.11 0.12 0.05 0.29 17 1 -0.07 -0.01 0.08 0.24 -0.15 0.07 0.01 -0.11 -0.25 18 1 0.05 0.11 -0.12 -0.36 0.00 -0.07 -0.00 -0.14 0.34 19 7 -0.02 -0.02 0.01 0.09 -0.05 0.08 -0.04 0.02 -0.10 20 8 -0.01 0.03 0.02 0.01 0.09 -0.03 0.05 0.04 0.01 21 8 -0.01 -0.03 -0.01 -0.10 0.06 0.05 -0.04 0.05 0.09 22 1 -0.05 0.13 0.04 -0.08 0.20 0.11 0.12 -0.14 -0.07 23 1 0.02 -0.07 -0.12 -0.00 0.13 0.14 0.13 -0.01 -0.18 24 6 -0.10 0.19 -0.21 0.07 -0.00 0.03 -0.14 0.01 -0.07 25 6 -0.29 0.02 0.02 0.06 -0.03 0.00 -0.15 0.06 0.00 26 1 -0.24 -0.13 0.05 0.08 -0.11 0.02 -0.18 0.22 0.01 27 1 -0.00 0.14 -0.24 0.08 -0.03 0.01 -0.15 0.06 -0.04 28 1 0.30 -0.04 -0.10 0.02 -0.04 0.02 0.06 0.01 0.01 29 1 0.08 -0.27 0.19 0.07 -0.11 0.02 0.01 0.15 0.08 30 1 -0.07 -0.01 0.03 -0.11 -0.03 0.06 0.12 0.03 -0.07 31 1 -0.07 -0.01 0.04 0.03 -0.01 0.02 -0.06 0.01 -0.02 32 1 -0.07 -0.01 0.03 0.03 -0.01 0.02 -0.07 0.02 -0.01 28 29 30 A A A Frequencies -- 711.7617 725.6769 752.3052 Red. masses -- 4.2448 3.1852 2.4847 Frc consts -- 1.2670 0.9883 0.8286 IR Inten -- 5.9503 7.8337 23.9815 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.00 0.01 2 8 0.06 -0.10 0.13 -0.01 0.04 -0.01 -0.02 0.03 -0.06 3 6 0.04 0.02 0.04 -0.04 -0.18 -0.12 0.01 0.07 0.04 4 6 -0.04 0.04 -0.09 0.04 0.06 0.08 0.04 -0.05 0.02 5 6 -0.05 0.07 -0.05 0.01 -0.14 -0.06 0.05 0.01 0.05 6 6 -0.03 -0.01 -0.02 0.03 0.19 0.12 -0.03 -0.08 -0.07 7 7 0.11 -0.07 0.06 0.00 0.04 -0.04 -0.00 0.12 -0.07 8 6 0.13 -0.05 0.03 -0.00 0.01 0.05 0.02 -0.01 -0.00 9 6 -0.13 0.02 -0.11 -0.06 -0.01 -0.02 0.03 -0.04 0.08 10 6 0.01 0.02 0.06 -0.02 0.03 0.02 -0.09 0.03 -0.03 11 6 -0.06 0.02 -0.07 -0.02 0.03 -0.02 -0.04 0.01 0.01 12 6 0.05 0.01 0.03 0.02 0.04 -0.01 -0.02 0.05 -0.07 13 6 -0.05 0.01 -0.08 -0.01 -0.04 -0.05 0.01 -0.03 -0.04 14 6 0.01 -0.01 0.06 -0.01 -0.03 0.00 -0.05 -0.01 -0.05 15 1 0.29 -0.04 0.37 0.14 -0.02 0.16 0.15 -0.01 0.18 16 1 0.09 -0.02 0.07 0.09 -0.09 0.11 0.30 -0.13 0.35 17 1 0.25 -0.04 0.28 0.13 0.03 0.17 0.30 -0.02 0.32 18 1 0.03 -0.04 0.03 0.08 -0.05 0.09 0.27 -0.15 0.37 19 7 0.12 -0.04 0.17 0.05 -0.01 0.08 0.08 -0.01 0.11 20 8 -0.05 -0.01 -0.05 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 21 8 -0.02 0.01 -0.06 0.00 0.00 -0.04 0.00 0.02 -0.05 22 1 0.24 0.06 0.05 -0.02 -0.06 -0.04 -0.09 -0.11 0.00 23 1 0.12 -0.07 0.07 -0.03 -0.05 -0.22 -0.01 0.12 -0.08 24 6 -0.13 0.08 -0.05 -0.01 -0.12 -0.07 0.01 -0.01 0.07 25 6 -0.14 0.04 -0.04 0.01 0.07 0.07 0.01 -0.06 0.00 26 1 -0.21 0.02 -0.19 0.08 0.40 0.31 0.01 -0.09 -0.01 27 1 -0.20 0.07 -0.06 0.00 -0.17 -0.10 0.08 0.12 0.16 28 1 -0.06 0.10 -0.05 0.02 -0.17 -0.06 0.08 0.00 0.10 29 1 -0.15 0.00 -0.12 0.12 0.41 0.30 0.07 -0.17 -0.05 30 1 0.22 0.05 -0.12 -0.05 -0.00 0.03 -0.10 -0.02 0.05 31 1 -0.06 0.03 -0.03 0.02 -0.01 -0.00 -0.00 -0.01 0.02 32 1 -0.05 0.03 -0.03 -0.02 -0.02 0.01 0.01 -0.01 0.02 31 32 33 A A A Frequencies -- 761.5337 774.0020 809.2919 Red. masses -- 1.6893 2.8407 1.4743 Frc consts -- 0.5772 1.0027 0.5689 IR Inten -- 31.3141 12.5671 10.2472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 3 6 0.00 -0.02 -0.02 -0.01 -0.04 -0.03 -0.00 0.01 0.01 4 6 0.02 -0.01 0.02 -0.02 0.01 -0.00 0.00 0.04 0.02 5 6 0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.05 0.03 6 6 -0.00 0.02 0.01 0.02 0.04 0.03 0.00 0.01 0.01 7 7 0.04 0.02 -0.12 -0.05 -0.10 -0.01 0.00 -0.00 -0.00 8 6 0.06 -0.06 -0.06 -0.02 -0.10 -0.05 0.01 -0.02 -0.00 9 6 -0.04 -0.01 0.01 0.11 0.04 0.05 0.00 0.00 -0.00 10 6 -0.04 0.02 0.07 0.01 -0.01 -0.13 -0.06 0.01 -0.06 11 6 -0.03 -0.01 0.04 0.07 -0.01 -0.08 0.01 -0.00 0.01 12 6 0.04 0.02 -0.01 -0.08 -0.09 -0.01 0.01 -0.01 0.02 13 6 0.03 -0.02 -0.01 -0.05 0.13 0.07 0.03 -0.00 0.04 14 6 -0.02 0.00 0.04 -0.04 0.09 0.02 0.02 0.00 0.02 15 1 -0.09 0.08 -0.04 -0.08 0.01 -0.03 -0.18 0.05 -0.20 16 1 -0.07 0.01 -0.14 0.18 0.17 0.14 -0.19 0.06 -0.23 17 1 -0.05 0.04 -0.14 0.13 -0.15 0.18 -0.16 0.03 -0.19 18 1 -0.13 -0.09 -0.07 0.32 0.11 0.20 -0.02 0.01 -0.03 19 7 -0.02 0.04 -0.02 0.08 -0.07 0.07 0.06 -0.02 0.08 20 8 -0.00 -0.05 0.00 0.01 0.07 -0.03 -0.01 0.01 -0.02 21 8 0.05 0.00 -0.03 -0.07 -0.01 0.01 -0.02 0.01 -0.02 22 1 -0.04 0.18 0.45 -0.11 0.01 0.26 -0.00 0.01 0.05 23 1 -0.11 0.46 0.60 -0.20 0.24 0.53 -0.02 0.02 0.02 24 6 -0.03 0.01 0.02 0.02 0.02 -0.00 -0.01 -0.06 -0.04 25 6 -0.03 0.01 0.01 0.02 0.03 0.01 -0.01 -0.06 -0.04 26 1 -0.05 -0.03 -0.05 0.01 -0.08 -0.05 0.07 0.42 0.28 27 1 -0.06 -0.10 -0.05 -0.03 -0.18 -0.13 0.05 0.37 0.24 28 1 0.02 -0.04 0.03 -0.03 -0.01 -0.03 -0.06 -0.33 -0.19 29 1 0.05 0.01 0.03 -0.01 0.08 0.04 -0.06 -0.30 -0.18 30 1 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.02 0.01 31 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 812.1990 832.1658 850.8239 Red. masses -- 1.7561 5.5891 1.8930 Frc consts -- 0.6825 2.2804 0.8074 IR Inten -- 11.2770 1.4199 43.5182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.13 -0.00 0.03 0.00 -0.00 -0.00 2 8 -0.00 0.01 -0.01 -0.03 0.10 -0.14 -0.00 -0.03 -0.01 3 6 0.00 -0.00 -0.00 0.05 -0.01 0.03 0.03 0.14 0.09 4 6 0.00 -0.03 -0.03 0.12 0.10 -0.18 -0.01 -0.10 -0.03 5 6 0.00 -0.04 -0.03 0.18 0.08 -0.17 -0.02 -0.09 -0.03 6 6 -0.01 -0.01 -0.01 -0.09 0.05 -0.04 0.01 0.06 0.04 7 7 0.01 0.02 0.01 0.03 -0.03 0.05 -0.00 0.01 -0.04 8 6 -0.00 0.02 0.01 0.09 -0.12 0.05 0.01 -0.04 0.01 9 6 0.00 -0.00 0.01 -0.07 0.01 -0.08 -0.03 -0.00 -0.02 10 6 -0.09 0.02 -0.09 0.06 -0.01 0.01 0.01 -0.00 0.00 11 6 0.00 -0.00 0.03 0.06 -0.00 -0.03 0.02 0.01 -0.01 12 6 0.03 0.01 0.02 0.00 -0.04 0.03 0.01 0.00 0.01 13 6 0.05 -0.03 0.04 -0.03 0.07 0.02 -0.00 0.02 0.00 14 6 0.03 -0.02 0.02 -0.02 0.05 0.03 -0.02 0.02 0.02 15 1 -0.25 0.05 -0.29 0.07 0.01 0.13 0.01 0.02 0.06 16 1 -0.28 0.03 -0.31 0.01 0.12 -0.04 0.01 0.03 -0.02 17 1 -0.22 0.07 -0.26 -0.10 -0.02 -0.11 -0.04 0.02 -0.04 18 1 -0.04 -0.01 -0.02 -0.08 0.12 -0.19 -0.02 0.04 -0.07 19 7 0.09 -0.03 0.11 -0.01 -0.01 -0.03 0.01 -0.03 -0.02 20 8 -0.03 0.00 -0.03 0.02 0.02 0.00 0.02 0.02 -0.01 21 8 -0.02 0.01 -0.03 -0.02 -0.01 0.02 -0.03 -0.01 0.02 22 1 0.02 -0.02 -0.08 0.12 -0.08 0.07 -0.03 -0.03 0.09 23 1 0.05 -0.08 -0.14 -0.03 -0.06 -0.04 -0.08 0.05 0.01 24 6 0.00 0.04 0.04 -0.07 -0.15 0.22 -0.00 -0.03 -0.04 25 6 0.00 0.04 0.04 -0.15 -0.11 0.20 0.00 -0.07 -0.07 26 1 -0.06 -0.32 -0.21 -0.21 -0.01 0.14 0.06 0.32 0.19 27 1 -0.03 -0.27 -0.16 0.19 -0.16 0.25 0.03 0.30 0.18 28 1 0.07 0.28 0.17 0.30 -0.04 -0.01 0.08 0.51 0.33 29 1 0.04 0.25 0.14 -0.06 0.12 -0.18 0.09 0.39 0.28 30 1 -0.02 -0.02 0.00 -0.29 -0.05 0.15 0.02 0.02 0.00 31 1 0.00 -0.00 0.01 0.02 -0.04 0.05 -0.02 0.00 -0.01 32 1 -0.00 -0.00 0.00 0.02 -0.04 0.05 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 867.7930 891.6538 924.6892 Red. masses -- 8.3630 1.9473 2.0331 Frc consts -- 3.7106 0.9122 1.0242 IR Inten -- 46.0568 5.7421 7.8604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.01 3 6 0.01 0.06 0.04 -0.01 -0.02 -0.03 -0.00 0.01 0.02 4 6 -0.01 -0.03 -0.05 0.00 -0.02 0.07 -0.00 0.01 -0.05 5 6 0.01 -0.02 -0.04 -0.03 -0.02 0.06 0.02 0.02 -0.03 6 6 0.01 0.04 0.03 -0.02 -0.03 -0.04 0.02 0.01 0.04 7 7 -0.03 -0.07 0.02 -0.02 0.09 -0.04 -0.00 -0.09 0.02 8 6 -0.04 0.01 0.03 0.04 -0.11 0.07 -0.05 0.11 -0.06 9 6 0.10 0.00 -0.07 -0.04 -0.03 -0.04 0.09 0.02 0.09 10 6 0.02 0.03 -0.02 -0.00 0.01 -0.04 -0.06 0.01 -0.05 11 6 0.01 -0.08 -0.04 0.10 -0.01 0.01 0.02 -0.02 0.10 12 6 -0.12 -0.21 0.04 0.02 -0.05 0.05 0.03 0.01 0.03 13 6 -0.06 0.14 0.08 -0.03 0.08 0.02 -0.01 -0.06 -0.05 14 6 0.17 0.01 -0.12 -0.06 0.05 -0.05 -0.05 -0.01 -0.09 15 1 0.07 -0.22 -0.26 0.35 -0.06 0.41 0.36 -0.10 0.38 16 1 -0.02 0.16 0.07 0.08 0.10 0.06 0.14 -0.14 0.20 17 1 0.06 -0.31 0.02 -0.26 0.01 -0.30 -0.18 0.07 -0.19 18 1 0.10 -0.01 0.06 -0.27 0.15 -0.40 -0.35 0.04 -0.31 19 7 -0.10 0.28 0.16 0.01 0.00 0.03 0.03 -0.01 0.04 20 8 -0.25 -0.21 0.13 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 21 8 0.29 0.10 -0.20 0.00 0.01 -0.01 -0.00 0.01 -0.01 22 1 -0.01 0.02 0.01 -0.08 -0.25 0.02 0.04 0.13 -0.16 23 1 -0.04 -0.05 0.06 -0.12 0.03 -0.20 0.08 0.05 0.32 24 6 0.00 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.02 0.01 25 6 -0.01 -0.04 -0.01 0.04 0.04 -0.01 -0.03 -0.04 -0.00 26 1 0.03 0.15 0.13 0.02 -0.14 -0.12 0.01 0.18 0.15 27 1 0.03 0.08 0.07 -0.01 0.01 -0.02 -0.01 -0.12 -0.08 28 1 0.05 0.22 0.09 -0.04 -0.08 0.03 0.01 0.01 -0.06 29 1 0.01 0.23 0.11 0.06 -0.14 0.00 -0.05 0.11 -0.00 30 1 -0.02 0.00 0.01 0.02 -0.00 -0.02 -0.01 0.00 0.01 31 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 32 1 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 40 41 42 A A A Frequencies -- 951.7209 975.5632 980.2914 Red. masses -- 1.4101 1.3411 1.2885 Frc consts -- 0.7525 0.7520 0.7295 IR Inten -- 0.9189 1.6635 42.8038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.00 4 6 0.00 0.01 -0.01 -0.02 -0.10 -0.06 0.00 0.02 0.02 5 6 0.00 -0.01 -0.02 0.02 0.09 0.06 0.00 -0.02 -0.02 6 6 0.01 0.03 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.00 7 7 0.00 -0.03 0.00 -0.00 0.01 0.02 -0.01 0.02 0.07 8 6 -0.01 0.02 -0.02 0.00 -0.02 -0.02 -0.00 -0.04 -0.11 9 6 0.02 0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.01 10 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 11 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.03 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 14 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 15 1 0.03 -0.01 0.03 -0.00 0.00 0.00 -0.04 -0.01 -0.03 16 1 0.03 -0.03 0.04 0.01 0.00 0.01 0.11 -0.02 0.11 17 1 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.02 0.00 18 1 -0.05 0.00 -0.04 -0.01 0.00 -0.01 -0.13 0.01 -0.11 19 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 20 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 22 1 0.01 0.08 0.03 -0.03 0.08 0.17 -0.11 0.38 0.68 23 1 0.00 0.01 0.08 0.02 -0.07 -0.12 0.09 -0.27 -0.41 24 6 -0.02 -0.11 -0.07 -0.00 -0.01 -0.01 0.00 0.01 0.01 25 6 0.01 0.09 0.07 0.01 0.01 0.00 0.00 -0.00 -0.01 26 1 -0.09 -0.51 -0.33 -0.01 -0.07 -0.05 0.01 0.04 0.02 27 1 0.11 0.61 0.41 0.01 0.04 0.03 0.01 -0.05 -0.03 28 1 0.02 0.10 0.04 -0.09 -0.56 -0.32 0.03 0.13 0.07 29 1 -0.02 -0.00 -0.02 0.08 0.59 0.36 -0.03 -0.13 -0.07 30 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 994.7915 1019.1822 1026.6945 Red. masses -- 1.3896 2.6493 1.3673 Frc consts -- 0.8102 1.6214 0.8492 IR Inten -- 7.1033 1.4546 0.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 4 6 0.00 0.01 -0.00 -0.08 -0.08 0.16 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.11 0.06 -0.13 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.01 -0.03 0.02 -0.01 -0.00 0.00 0.00 7 7 -0.01 -0.01 0.02 0.01 -0.02 0.00 -0.00 -0.00 0.00 8 6 -0.01 -0.00 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 9 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.07 0.02 -0.07 -0.00 0.00 0.00 0.04 -0.01 0.05 12 6 0.03 -0.01 0.04 0.00 -0.00 0.00 -0.08 0.02 -0.09 13 6 0.06 -0.02 0.06 0.00 -0.00 -0.00 0.07 -0.02 0.08 14 6 -0.06 0.02 -0.07 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 15 1 0.35 -0.08 0.39 0.01 -0.00 0.01 0.15 -0.04 0.18 16 1 -0.30 0.07 -0.36 -0.00 -0.01 -0.00 -0.37 0.09 -0.44 17 1 -0.19 0.04 -0.22 -0.01 0.00 -0.00 0.43 -0.10 0.50 18 1 0.36 -0.10 0.42 0.00 -0.00 0.01 -0.24 0.06 -0.27 19 7 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.03 0.10 0.16 0.04 0.01 -0.04 -0.00 0.01 0.01 23 1 0.03 -0.06 -0.06 0.02 0.01 0.05 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.08 -0.08 0.14 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.12 0.07 -0.14 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.05 0.27 -0.40 0.00 0.00 -0.00 27 1 0.01 0.00 -0.00 -0.36 -0.04 0.15 0.00 0.00 0.00 28 1 0.01 0.03 0.01 -0.03 0.23 -0.36 -0.00 0.00 0.00 29 1 -0.01 -0.01 -0.01 -0.48 -0.05 0.17 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1032.5782 1056.6080 1100.0609 Red. masses -- 8.1084 2.3618 3.5496 Frc consts -- 5.0936 1.5535 2.5308 IR Inten -- 78.0613 0.0040 9.4064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.44 -0.06 0.19 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.42 0.05 -0.18 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.21 -0.08 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 5 6 -0.21 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 7 7 0.00 -0.02 0.02 -0.00 0.01 -0.00 0.02 0.01 -0.00 8 6 0.01 0.00 -0.01 0.01 -0.03 0.00 -0.01 0.02 -0.04 9 6 0.01 0.01 0.00 -0.03 0.03 0.01 -0.08 -0.04 0.08 10 6 0.00 -0.00 -0.00 0.00 0.05 0.02 -0.14 0.21 0.16 11 6 -0.01 0.00 0.01 -0.06 0.09 0.07 0.13 -0.04 -0.12 12 6 -0.00 -0.00 0.00 -0.12 -0.15 0.07 -0.07 -0.06 0.05 13 6 0.00 -0.01 -0.01 0.09 -0.13 -0.10 -0.07 0.04 0.07 14 6 0.00 0.00 -0.00 0.10 0.10 -0.06 0.18 -0.00 -0.15 15 1 0.01 0.00 0.00 0.13 0.52 -0.03 0.19 0.04 -0.16 16 1 0.01 -0.01 -0.00 0.24 -0.04 -0.21 -0.32 -0.15 0.24 17 1 -0.01 0.00 -0.01 -0.26 -0.07 0.21 -0.25 0.07 0.24 18 1 -0.00 0.01 0.02 -0.01 0.59 0.14 0.06 -0.58 -0.20 19 7 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.03 20 8 0.00 0.00 -0.00 0.01 0.00 -0.01 0.07 0.01 -0.05 21 8 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.04 -0.04 0.02 22 1 0.04 0.05 0.02 0.00 -0.03 0.03 0.02 0.11 0.04 23 1 0.01 -0.04 0.00 -0.04 0.01 -0.01 0.08 0.01 0.01 24 6 -0.00 0.08 -0.13 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 26 1 -0.03 0.04 -0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 27 1 0.00 0.09 -0.13 0.00 -0.01 -0.00 -0.02 0.00 0.00 28 1 -0.28 0.03 -0.06 0.01 -0.00 0.02 -0.02 0.03 -0.04 29 1 -0.25 0.04 0.06 0.01 -0.01 0.00 0.00 0.00 -0.01 30 1 -0.24 -0.00 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 -0.27 -0.08 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.25 -0.01 0.15 0.00 0.00 -0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1150.2734 1167.7754 1170.0906 Red. masses -- 1.3454 1.2681 2.0163 Frc consts -- 1.0488 1.0189 1.6264 IR Inten -- 17.1707 0.9696 31.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.02 -0.11 -0.07 0.01 -0.01 -0.00 2 8 0.00 -0.00 -0.00 0.01 0.05 0.03 -0.01 0.00 -0.00 3 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.01 0.00 -0.00 4 6 0.03 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.02 0.03 5 6 -0.06 0.02 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.00 6 6 0.08 -0.00 -0.01 0.00 -0.00 0.00 -0.07 0.04 -0.04 7 7 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 8 6 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 0.02 9 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.05 0.03 -0.04 10 6 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.03 0.19 0.07 11 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.05 0.07 12 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.09 -0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.01 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.00 15 1 0.00 0.04 0.01 0.00 0.01 0.00 -0.06 -0.59 -0.07 16 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.30 0.24 -0.21 17 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.27 -0.30 -0.29 18 1 0.01 0.05 -0.00 0.00 0.00 -0.00 -0.08 0.02 0.07 19 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 20 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.02 21 8 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.01 22 1 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.01 -0.09 23 1 -0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.02 0.04 24 6 0.03 -0.04 0.06 -0.00 -0.00 0.00 0.01 -0.00 -0.00 25 6 -0.09 0.01 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 26 1 -0.26 0.20 -0.24 0.00 0.01 0.01 -0.03 0.05 -0.07 27 1 0.30 -0.09 0.06 -0.01 -0.00 -0.00 0.24 -0.03 -0.01 28 1 -0.32 0.28 -0.42 -0.00 0.01 -0.00 -0.00 -0.02 0.03 29 1 0.54 -0.09 0.02 0.00 0.01 0.00 0.10 -0.03 0.02 30 1 0.14 0.02 -0.07 0.04 0.24 0.16 0.02 0.01 -0.00 31 1 -0.08 0.01 -0.03 -0.55 0.04 0.38 -0.04 0.00 0.01 32 1 -0.09 0.04 -0.00 0.59 0.24 -0.19 -0.00 0.01 -0.01 52 53 54 A A A Frequencies -- 1175.4973 1195.8094 1204.6853 Red. masses -- 1.9813 1.1677 1.3684 Frc consts -- 1.6131 0.9838 1.1700 IR Inten -- 138.8144 13.2438 1.1502 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.05 -0.08 0.10 2 8 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.04 -0.05 3 6 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.02 0.03 -0.04 4 6 -0.00 -0.04 0.06 -0.01 -0.00 0.01 -0.04 0.01 -0.01 5 6 -0.03 -0.01 0.03 -0.00 -0.01 0.01 0.03 -0.02 0.02 6 6 -0.18 0.09 -0.10 -0.02 0.01 -0.01 0.03 -0.01 0.01 7 7 0.00 -0.06 0.04 0.01 -0.00 0.00 0.00 0.01 -0.00 8 6 0.05 -0.02 0.01 -0.00 0.02 -0.01 -0.01 0.00 -0.00 9 6 0.02 0.08 -0.01 -0.03 -0.03 0.03 -0.01 -0.02 0.00 10 6 0.02 -0.04 -0.02 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 11 6 -0.00 -0.05 -0.01 0.02 0.03 -0.01 0.00 0.00 -0.00 12 6 -0.02 0.04 0.02 0.04 -0.03 -0.04 -0.01 0.00 0.01 13 6 -0.00 -0.04 -0.01 -0.04 -0.01 0.04 0.01 0.01 -0.00 14 6 0.02 0.03 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 15 1 0.03 0.12 -0.00 0.03 0.23 0.02 -0.00 -0.04 -0.00 16 1 -0.10 -0.12 0.07 -0.39 -0.27 0.28 0.08 0.06 -0.05 17 1 -0.19 0.18 0.20 0.37 -0.28 -0.37 -0.04 0.03 0.04 18 1 -0.02 -0.29 -0.04 0.06 0.42 0.04 0.00 -0.01 -0.00 19 7 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 21 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.24 0.09 -0.05 0.05 0.06 -0.01 -0.04 -0.01 0.00 23 1 -0.07 -0.01 0.09 0.05 0.00 0.03 0.01 0.01 -0.00 24 6 0.04 0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.01 0.01 25 6 0.03 0.01 -0.03 -0.01 0.01 -0.01 -0.02 -0.00 0.01 26 1 -0.08 0.15 -0.20 -0.06 0.07 -0.09 0.00 -0.04 0.05 27 1 0.63 -0.08 -0.03 0.18 -0.02 -0.01 0.07 -0.02 0.01 28 1 0.10 -0.17 0.24 0.06 -0.06 0.10 0.13 -0.11 0.16 29 1 0.05 -0.05 0.06 -0.11 0.01 0.01 -0.27 0.04 -0.01 30 1 0.03 0.00 -0.00 0.02 0.00 -0.01 0.60 0.11 -0.30 31 1 -0.05 0.01 -0.00 -0.03 0.00 -0.01 -0.40 0.04 -0.13 32 1 -0.04 0.02 -0.01 -0.03 0.01 -0.00 -0.37 0.19 -0.03 55 56 57 A A A Frequencies -- 1207.3146 1225.9260 1293.2121 Red. masses -- 1.4238 2.2985 1.9769 Frc consts -- 1.2228 2.0352 1.9480 IR Inten -- 41.9420 31.7051 5.6989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.03 0.01 0.00 -0.00 -0.02 -0.00 0.01 2 8 0.02 0.00 -0.01 -0.01 0.00 -0.00 0.04 -0.01 0.01 3 6 -0.04 0.03 -0.03 0.02 -0.01 0.00 -0.07 0.01 0.01 4 6 0.02 -0.02 0.02 -0.02 0.02 -0.03 0.02 -0.00 -0.00 5 6 -0.00 0.02 -0.04 0.01 -0.02 0.03 0.01 0.02 -0.04 6 6 -0.07 0.03 -0.03 0.13 -0.05 0.03 -0.07 -0.01 0.05 7 7 -0.02 -0.02 0.01 -0.05 0.01 -0.01 0.03 -0.01 -0.00 8 6 0.04 -0.02 0.01 0.01 -0.06 0.04 -0.02 0.04 0.00 9 6 0.03 0.07 -0.02 0.11 0.17 -0.11 0.07 -0.17 -0.09 10 6 0.01 0.02 0.00 0.03 0.08 -0.00 0.02 0.06 -0.01 11 6 -0.02 -0.01 0.01 -0.07 -0.01 0.06 -0.01 0.06 0.03 12 6 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.03 -0.01 13 6 -0.02 -0.04 0.01 -0.03 -0.09 0.01 -0.04 -0.00 0.04 14 6 0.01 0.03 -0.00 0.01 0.07 0.01 -0.04 0.04 0.04 15 1 0.02 0.07 0.00 0.01 0.11 0.01 0.01 0.62 0.12 16 1 -0.21 -0.18 0.14 -0.26 -0.26 0.16 0.15 0.14 -0.10 17 1 0.10 -0.07 -0.09 0.10 -0.08 -0.09 0.06 -0.08 -0.07 18 1 -0.03 -0.08 0.00 -0.13 -0.48 -0.01 -0.07 -0.45 -0.04 19 7 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 20 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 21 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 22 1 0.09 0.01 -0.01 -0.27 -0.32 0.04 -0.18 -0.09 0.01 23 1 -0.08 -0.02 -0.00 -0.26 0.01 -0.11 0.34 -0.05 0.07 24 6 -0.05 0.01 0.00 0.02 -0.01 0.01 0.03 -0.00 -0.00 25 6 0.06 -0.03 0.03 -0.05 0.00 0.01 -0.00 0.03 -0.04 26 1 0.30 -0.31 0.39 -0.19 0.16 -0.20 0.08 -0.06 0.07 27 1 -0.35 0.05 0.01 -0.01 -0.01 0.02 0.22 -0.03 -0.01 28 1 -0.10 0.13 -0.19 0.02 -0.02 0.04 0.02 0.01 -0.02 29 1 0.45 -0.08 0.01 -0.27 0.06 -0.02 0.04 -0.00 -0.00 30 1 0.20 0.04 -0.11 -0.04 -0.01 0.03 0.04 0.01 -0.03 31 1 -0.09 0.00 -0.03 0.00 0.00 0.00 0.04 -0.01 0.00 32 1 -0.08 0.05 -0.01 0.00 -0.00 -0.00 0.04 -0.01 0.01 58 59 60 A A A Frequencies -- 1310.2111 1335.6448 1341.8836 Red. masses -- 3.6076 1.5484 3.0112 Frc consts -- 3.6488 1.6275 3.1946 IR Inten -- 293.5536 55.3639 113.5647 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 0.02 0.00 -0.01 -0.02 0.01 -0.01 2 8 -0.17 0.06 -0.05 -0.04 0.01 -0.00 0.02 -0.02 0.03 3 6 0.30 -0.06 0.01 0.07 0.00 -0.02 0.03 0.06 -0.10 4 6 -0.00 -0.01 0.02 0.05 -0.01 0.00 0.01 -0.01 0.00 5 6 -0.05 -0.04 0.08 0.00 -0.01 0.01 0.03 -0.03 0.03 6 6 0.03 0.06 -0.09 -0.08 -0.04 0.08 -0.02 -0.03 0.04 7 7 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 8 6 -0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 9 6 0.04 -0.12 -0.03 -0.00 0.04 -0.01 -0.05 0.04 0.05 10 6 0.02 0.03 -0.01 -0.04 -0.02 0.04 0.10 0.03 -0.09 11 6 -0.00 0.03 0.01 0.01 -0.00 -0.01 -0.02 -0.06 0.00 12 6 -0.01 -0.01 0.00 0.02 -0.00 -0.02 -0.06 0.03 0.06 13 6 -0.02 0.01 0.02 -0.00 -0.02 -0.00 0.05 0.04 -0.03 14 6 -0.02 -0.00 0.02 0.01 0.03 -0.00 -0.02 -0.09 -0.00 15 1 0.01 0.40 0.07 -0.02 -0.26 -0.05 0.02 0.29 0.04 16 1 0.12 0.11 -0.07 -0.05 -0.05 0.03 -0.04 -0.02 0.03 17 1 0.06 -0.06 -0.06 -0.07 0.07 0.08 0.11 -0.11 -0.12 18 1 -0.03 -0.25 -0.02 0.02 0.19 0.02 -0.03 -0.19 -0.01 19 7 0.01 0.00 0.00 -0.00 -0.07 -0.02 -0.00 0.21 0.07 20 8 -0.01 0.00 0.00 -0.02 0.01 0.02 0.07 -0.02 -0.06 21 8 -0.00 -0.01 0.00 0.03 0.06 -0.00 -0.08 -0.15 0.01 22 1 0.16 0.15 -0.07 -0.28 -0.23 0.09 0.04 0.02 -0.00 23 1 -0.06 -0.02 -0.01 0.25 -0.01 0.06 0.03 0.02 0.01 24 6 -0.10 0.05 -0.06 -0.02 0.02 -0.03 -0.04 -0.00 0.01 25 6 0.06 -0.09 0.12 -0.00 0.01 -0.01 -0.02 0.01 -0.01 26 1 -0.05 0.04 -0.04 0.16 -0.18 0.23 0.17 -0.22 0.29 27 1 -0.32 0.09 -0.06 0.37 -0.03 -0.04 0.42 -0.07 0.00 28 1 -0.27 0.18 -0.24 -0.23 0.25 -0.35 -0.17 0.20 -0.27 29 1 -0.15 -0.01 0.04 -0.34 0.04 0.02 -0.39 0.05 0.02 30 1 -0.10 -0.05 0.10 -0.01 -0.00 0.01 -0.01 0.01 -0.02 31 1 -0.23 0.07 -0.02 -0.03 0.01 0.01 0.09 -0.02 0.03 32 1 -0.23 0.04 -0.04 -0.03 -0.01 -0.00 0.09 -0.04 0.02 61 62 63 A A A Frequencies -- 1343.6258 1352.9945 1394.1262 Red. masses -- 4.0260 6.1602 1.5269 Frc consts -- 4.2823 6.6441 1.7485 IR Inten -- 193.1306 53.1498 8.4062 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 2 8 -0.08 0.06 -0.07 -0.03 0.02 -0.02 -0.01 0.01 -0.00 3 6 -0.01 -0.16 0.25 -0.00 -0.05 0.08 -0.03 -0.02 0.04 4 6 0.13 0.00 -0.04 0.04 -0.00 -0.01 0.10 -0.00 -0.02 5 6 -0.07 0.07 -0.09 -0.02 0.02 -0.03 -0.02 0.01 -0.01 6 6 -0.11 -0.06 0.12 -0.04 -0.02 0.04 -0.01 -0.06 0.08 7 7 0.02 0.02 -0.01 -0.01 -0.00 -0.01 -0.08 0.03 -0.03 8 6 0.00 -0.02 0.01 -0.00 0.01 0.02 0.04 -0.01 0.01 9 6 -0.06 0.08 0.05 0.10 -0.06 -0.10 0.02 -0.03 0.00 10 6 0.08 0.05 -0.06 -0.15 -0.19 0.09 -0.01 -0.01 0.00 11 6 -0.01 -0.08 -0.01 0.02 0.15 0.02 0.00 0.02 0.00 12 6 -0.06 0.04 0.06 0.14 -0.08 -0.14 0.01 -0.01 -0.01 13 6 0.06 0.04 -0.04 -0.12 -0.09 0.08 -0.02 -0.01 0.01 14 6 -0.01 -0.09 -0.01 0.03 0.21 0.02 0.00 0.01 -0.00 15 1 -0.00 0.12 0.01 -0.02 -0.46 -0.06 0.01 0.03 0.00 16 1 -0.10 -0.08 0.07 0.04 0.03 -0.03 0.05 0.04 -0.03 17 1 0.10 -0.09 -0.10 -0.32 0.28 0.33 0.01 -0.01 -0.01 18 1 0.00 0.00 0.01 -0.00 0.04 0.00 -0.00 -0.05 -0.00 19 7 0.00 0.05 0.01 -0.02 0.30 0.10 0.00 -0.03 -0.01 20 8 0.01 -0.00 -0.01 0.13 -0.04 -0.11 -0.01 0.00 0.01 21 8 -0.02 -0.05 0.00 -0.10 -0.17 0.02 0.01 0.02 -0.00 22 1 -0.29 -0.24 0.09 -0.05 -0.07 -0.02 0.62 0.43 -0.12 23 1 0.28 -0.00 0.07 0.12 -0.02 0.03 -0.47 0.05 -0.15 24 6 0.12 0.03 -0.07 0.03 0.01 -0.03 0.06 -0.01 0.00 25 6 0.02 0.03 -0.05 0.01 0.01 -0.01 -0.04 0.04 -0.05 26 1 -0.09 0.17 -0.25 -0.04 0.07 -0.09 0.04 -0.06 0.07 27 1 -0.33 0.11 -0.07 -0.07 0.03 -0.03 0.03 -0.01 0.00 28 1 -0.03 0.03 -0.03 -0.01 0.03 -0.01 -0.11 0.10 -0.15 29 1 0.25 -0.01 -0.04 0.08 -0.01 -0.01 -0.25 0.05 -0.00 30 1 0.05 -0.03 0.03 0.01 -0.01 0.02 0.04 0.01 -0.02 31 1 -0.26 0.05 -0.06 -0.08 0.02 -0.02 -0.01 0.00 -0.01 32 1 -0.25 0.09 -0.03 -0.08 0.03 -0.01 -0.01 0.01 -0.00 64 65 66 A A A Frequencies -- 1469.0836 1478.1634 1479.2982 Red. masses -- 2.7191 1.3057 2.0413 Frc consts -- 3.4575 1.6809 2.6319 IR Inten -- 38.8296 4.5616 11.2092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.08 -0.01 0.03 -0.03 -0.01 0.02 2 8 0.02 0.01 -0.02 -0.05 0.01 0.00 -0.02 0.00 0.00 3 6 -0.09 -0.03 0.06 0.02 -0.00 -0.00 0.01 -0.00 0.00 4 6 -0.12 0.07 -0.08 0.06 -0.02 0.01 0.02 -0.01 0.00 5 6 0.15 -0.06 0.06 -0.04 0.00 0.01 -0.01 0.00 0.00 6 6 -0.04 -0.05 0.09 -0.01 0.02 -0.03 -0.01 0.01 -0.01 7 7 -0.06 0.03 -0.04 0.01 -0.01 0.01 0.03 0.00 0.00 8 6 0.04 -0.02 0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 9 6 0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.07 0.08 0.07 10 6 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 -0.11 -0.02 11 6 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.06 0.12 -0.03 12 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.06 0.06 0.06 13 6 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.08 -0.12 0.05 14 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.07 0.02 -0.06 15 1 -0.00 0.01 0.00 -0.02 0.02 0.02 0.07 -0.07 -0.08 16 1 -0.01 -0.00 0.01 -0.09 -0.05 0.07 0.37 0.20 -0.28 17 1 -0.01 0.01 0.01 -0.09 0.07 0.10 0.37 -0.27 -0.38 18 1 0.00 0.02 0.00 -0.00 0.09 0.02 0.02 -0.34 -0.09 19 7 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.03 -0.01 0.02 20 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 22 1 0.20 0.11 -0.01 -0.04 -0.03 -0.00 -0.07 -0.05 0.04 23 1 0.08 0.00 -0.01 0.01 -0.01 0.01 0.05 0.01 0.03 24 6 -0.12 0.07 -0.08 0.04 -0.00 -0.01 0.01 0.00 -0.01 25 6 0.15 -0.08 0.08 -0.01 -0.01 0.02 0.00 -0.01 0.01 26 1 -0.13 0.27 -0.37 -0.07 0.06 -0.07 -0.03 0.03 -0.03 27 1 0.33 0.02 -0.11 -0.17 0.03 -0.00 -0.04 0.01 -0.01 28 1 -0.07 0.20 -0.31 -0.05 0.01 -0.00 -0.02 0.01 -0.01 29 1 0.25 0.03 -0.12 -0.15 0.01 0.03 -0.05 0.00 0.01 30 1 0.06 0.01 -0.02 0.39 0.14 -0.30 0.14 0.05 -0.11 31 1 0.13 -0.06 -0.30 0.46 -0.15 -0.24 0.18 -0.06 -0.12 32 1 0.18 0.27 -0.09 0.51 0.17 -0.03 0.20 0.10 -0.02 67 68 69 A A A Frequencies -- 1498.8321 1499.1964 1505.6967 Red. masses -- 1.0456 1.0779 2.2043 Frc consts -- 1.3840 1.4274 2.9444 IR Inten -- 13.0328 31.3652 10.3626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.03 -0.02 0.02 -0.04 0.00 -0.00 0.00 2 8 0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.01 4 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.03 0.02 8 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.05 0.04 -0.01 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 0.08 -0.07 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 0.00 0.10 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.13 -0.04 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.09 -0.01 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.07 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.13 -0.03 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.55 0.05 16 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.31 0.28 -0.21 17 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.04 0.10 -0.02 18 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.08 0.44 0.02 19 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 20 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.03 21 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.18 -0.15 0.03 23 1 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.29 -0.01 -0.06 24 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 25 6 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 0.00 -0.01 26 1 0.00 -0.03 -0.00 -0.04 0.06 -0.08 0.01 -0.01 0.00 27 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.03 -0.01 0.00 28 1 0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.00 0.01 -0.00 29 1 -0.00 -0.00 0.00 0.04 0.00 -0.02 0.00 0.00 -0.00 30 1 0.06 0.58 0.42 0.35 0.19 -0.24 -0.00 0.00 0.01 31 1 0.40 -0.13 0.17 0.12 -0.01 0.63 -0.01 0.00 -0.00 32 1 -0.40 0.30 -0.17 -0.05 -0.54 0.22 -0.01 0.01 -0.00 70 71 72 A A A Frequencies -- 1544.5935 1559.6614 1577.8518 Red. masses -- 2.3892 1.7705 9.2175 Frc consts -- 3.3584 2.5375 13.5206 IR Inten -- 121.9651 7.1528 403.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.06 0.02 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.00 3 6 0.15 -0.07 0.07 0.05 0.03 -0.06 -0.03 -0.02 0.05 4 6 -0.10 -0.01 0.04 -0.03 -0.02 0.04 0.01 0.02 -0.03 5 6 -0.03 0.08 -0.12 -0.02 0.03 -0.05 0.03 -0.04 0.06 6 6 0.10 -0.07 0.08 0.02 -0.02 0.04 -0.01 0.03 -0.04 7 7 -0.02 0.01 -0.01 -0.08 0.05 -0.04 0.07 -0.02 0.02 8 6 0.02 0.02 -0.01 -0.05 -0.11 0.05 -0.00 0.04 -0.02 9 6 -0.01 -0.01 0.01 0.03 0.06 -0.02 -0.08 -0.00 0.07 10 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.04 0.04 -0.03 11 6 -0.00 0.00 0.00 -0.01 -0.06 -0.00 -0.03 -0.08 0.01 12 6 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.08 0.03 -0.06 13 6 0.00 0.00 -0.00 -0.04 -0.03 0.03 -0.15 -0.10 0.10 14 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 0.06 -0.04 15 1 -0.00 -0.02 -0.00 0.03 0.08 0.00 0.07 -0.04 -0.06 16 1 -0.00 -0.00 0.00 0.09 0.07 -0.07 0.24 0.19 -0.17 17 1 -0.00 -0.00 0.00 0.01 0.05 0.01 0.02 0.10 0.00 18 1 -0.00 -0.01 -0.00 0.01 0.12 0.02 -0.00 0.10 0.02 19 7 0.01 0.00 -0.01 0.03 0.01 -0.02 0.47 0.17 -0.32 20 8 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.29 -0.00 0.22 21 8 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.10 -0.14 0.04 22 1 -0.00 0.01 0.01 0.40 0.21 -0.07 -0.25 -0.13 0.05 23 1 -0.16 0.02 -0.05 0.78 -0.05 0.16 -0.32 0.05 -0.04 24 6 -0.14 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 0.02 25 6 -0.00 0.05 -0.08 -0.02 -0.02 0.04 -0.00 0.02 -0.04 26 1 0.23 -0.21 0.26 -0.06 0.02 -0.01 0.05 -0.03 0.03 27 1 0.45 -0.08 0.01 -0.11 0.03 -0.01 0.02 -0.02 0.02 28 1 0.25 -0.22 0.29 0.08 -0.07 0.11 -0.08 0.09 -0.11 29 1 0.40 -0.08 0.03 0.03 -0.03 0.04 -0.02 0.02 -0.04 30 1 0.14 0.06 -0.11 -0.02 -0.00 0.01 0.01 0.00 -0.01 31 1 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 -0.01 -0.01 32 1 0.17 0.05 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 73 74 75 A A A Frequencies -- 1598.8264 1607.0197 1634.4043 Red. masses -- 5.1919 4.9156 5.2099 Frc consts -- 7.8196 7.4795 8.1998 IR Inten -- 65.1324 49.5547 210.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.03 -0.00 -0.00 2 8 0.01 -0.02 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 3 6 0.03 0.10 -0.17 -0.04 -0.09 0.14 -0.20 0.01 0.04 4 6 -0.00 -0.05 0.08 0.02 0.04 -0.07 0.31 -0.06 0.01 5 6 -0.04 0.09 -0.13 0.02 -0.08 0.12 -0.19 0.06 -0.05 6 6 -0.06 -0.08 0.13 0.08 0.08 -0.13 0.20 0.04 -0.08 7 7 -0.14 -0.04 -0.00 0.03 0.01 -0.00 -0.11 -0.02 0.00 8 6 0.21 0.13 -0.03 -0.10 -0.05 0.03 0.09 0.03 -0.01 9 6 0.02 -0.15 -0.05 0.12 -0.10 -0.11 -0.05 -0.01 0.03 10 6 -0.06 0.00 0.05 -0.07 0.05 0.07 0.05 0.03 -0.04 11 6 0.06 -0.09 -0.07 0.05 -0.18 -0.08 -0.02 -0.02 0.02 12 6 -0.14 0.12 0.14 -0.14 0.16 0.15 0.03 -0.00 -0.03 13 6 0.07 -0.06 -0.08 0.06 -0.09 -0.07 -0.04 -0.02 0.03 14 6 -0.02 0.16 0.05 -0.02 0.19 0.06 0.02 0.01 -0.01 15 1 -0.08 -0.32 -0.02 -0.07 -0.32 0.00 0.01 -0.02 -0.02 16 1 -0.01 -0.14 -0.02 0.04 -0.13 -0.05 0.04 0.04 -0.03 17 1 0.24 -0.17 -0.24 0.27 -0.15 -0.26 -0.03 0.05 0.03 18 1 0.09 0.07 -0.05 0.10 0.21 -0.04 -0.02 0.02 0.02 19 7 0.05 0.04 -0.03 -0.00 0.02 0.01 -0.01 -0.01 0.01 20 8 -0.02 -0.00 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 21 8 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 22 1 -0.19 -0.16 0.10 0.19 0.14 -0.09 -0.04 -0.06 0.05 23 1 -0.23 -0.06 -0.06 0.30 -0.02 0.05 0.37 -0.10 0.09 24 6 0.07 0.03 -0.07 -0.06 -0.04 0.07 -0.28 0.03 0.02 25 6 0.02 -0.10 0.14 -0.02 0.09 -0.12 0.16 -0.06 0.04 26 1 -0.20 0.15 -0.18 0.17 -0.13 0.15 0.03 0.11 -0.17 27 1 -0.13 0.07 -0.07 0.10 -0.06 0.07 0.37 -0.06 0.01 28 1 0.15 -0.10 0.15 -0.14 0.08 -0.11 -0.03 -0.13 0.22 29 1 -0.03 -0.05 0.09 -0.01 0.05 -0.08 -0.41 0.05 0.06 30 1 -0.08 -0.02 0.05 0.06 0.02 -0.04 -0.02 -0.02 0.03 31 1 -0.05 0.02 0.01 0.03 -0.01 -0.01 -0.08 0.03 0.06 32 1 -0.05 -0.01 -0.01 0.04 0.01 0.00 -0.10 -0.04 0.01 76 77 78 A A A Frequencies -- 1644.3751 1662.3093 3030.8829 Red. masses -- 6.5126 5.2881 1.0331 Frc consts -- 10.3755 8.6095 5.5917 IR Inten -- 16.5150 146.5825 37.5422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.02 0.03 2 8 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 3 6 -0.03 -0.01 0.02 -0.05 0.05 -0.07 0.00 -0.00 0.00 4 6 0.04 -0.00 -0.01 0.09 -0.04 0.05 -0.00 0.00 -0.00 5 6 -0.03 -0.00 0.01 -0.07 0.09 -0.12 0.00 -0.00 0.00 6 6 0.06 0.02 -0.04 -0.04 -0.08 0.10 -0.00 0.00 -0.00 7 7 -0.08 -0.00 -0.01 0.32 0.05 0.01 0.00 -0.00 0.00 8 6 0.03 -0.02 0.02 -0.33 -0.12 0.03 0.00 -0.00 -0.00 9 6 0.13 0.13 -0.10 0.09 0.03 -0.05 0.00 0.00 0.00 10 6 -0.24 -0.23 0.16 -0.04 0.00 0.04 0.00 0.00 -0.00 11 6 0.11 0.25 -0.05 0.01 -0.03 -0.02 0.00 -0.00 -0.00 12 6 -0.12 -0.07 0.09 -0.03 0.02 0.03 -0.00 0.00 0.00 13 6 0.19 0.17 -0.13 0.03 0.00 -0.02 0.00 0.00 -0.00 14 6 -0.09 -0.21 0.03 -0.02 0.01 0.02 -0.00 -0.00 0.00 15 1 -0.04 0.30 0.11 -0.01 0.00 0.04 0.00 0.00 0.00 16 1 -0.26 -0.16 0.20 -0.02 -0.04 0.02 -0.00 0.00 0.00 17 1 0.03 -0.21 -0.07 0.04 -0.03 -0.04 -0.00 -0.00 0.00 18 1 0.07 -0.31 -0.14 0.02 0.04 -0.02 -0.00 -0.00 0.00 19 7 0.15 0.05 -0.11 0.02 0.02 -0.01 0.00 0.00 -0.00 20 8 -0.07 -0.01 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 21 8 -0.03 -0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 22 1 0.05 -0.04 -0.04 0.13 0.23 -0.14 -0.00 0.00 -0.00 23 1 0.28 -0.05 0.07 -0.56 0.18 -0.18 -0.00 0.00 -0.00 24 6 -0.04 -0.01 0.02 -0.11 0.06 -0.06 0.00 -0.00 -0.00 25 6 0.01 0.01 -0.02 0.10 -0.09 0.11 0.00 0.00 -0.00 26 1 0.03 -0.01 0.01 -0.08 0.13 -0.18 -0.02 -0.00 0.01 27 1 0.04 -0.02 0.02 0.19 0.01 -0.08 -0.00 0.00 -0.00 28 1 -0.02 -0.00 0.03 0.08 -0.09 0.10 0.00 0.00 -0.00 29 1 -0.06 0.01 -0.00 -0.10 -0.02 0.06 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.19 -0.16 0.20 31 1 -0.01 0.00 0.00 -0.04 0.02 0.03 0.16 0.64 -0.00 32 1 -0.01 -0.00 0.00 -0.04 -0.02 0.00 0.02 -0.27 -0.62 79 80 81 A A A Frequencies -- 3101.4429 3160.9386 3165.9517 Red. masses -- 1.1080 1.1019 1.0910 Frc consts -- 6.2796 6.4866 6.4432 IR Inten -- 15.7994 5.2748 1.2268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.05 -0.04 0.05 -0.06 0.00 -0.00 0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.07 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.10 0.02 -0.05 27 1 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.06 -0.54 0.83 28 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 30 1 0.00 -0.02 -0.01 0.57 -0.48 0.59 -0.03 0.02 -0.03 31 1 0.17 0.69 -0.02 -0.06 -0.21 -0.01 0.00 0.01 0.00 32 1 -0.02 0.27 0.64 -0.01 0.10 0.19 0.00 -0.01 -0.01 82 83 84 A A A Frequencies -- 3187.1838 3189.8416 3196.8065 Red. masses -- 1.0886 1.0910 1.0917 Frc consts -- 6.5154 6.5406 6.5734 IR Inten -- 0.2085 16.3118 0.1943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.01 0.01 -0.00 0.05 -0.06 0.04 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 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.01 13 6 0.02 -0.05 -0.03 0.00 -0.01 -0.00 -0.01 0.03 0.01 14 6 -0.04 0.00 0.04 -0.00 0.00 0.00 -0.04 -0.00 0.04 15 1 0.50 0.01 -0.44 0.04 0.00 -0.04 0.49 0.01 -0.43 16 1 -0.20 0.55 0.29 -0.03 0.08 0.04 0.10 -0.27 -0.14 17 1 -0.14 -0.27 0.07 -0.03 -0.05 0.01 0.30 0.57 -0.14 18 1 0.05 0.00 -0.05 0.01 -0.00 -0.01 -0.11 -0.00 0.10 19 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.07 -0.08 0.05 -0.60 0.66 -0.42 -0.02 0.02 -0.02 23 1 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 1 0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3199.7093 3204.8671 3214.8987 Red. masses -- 1.0896 1.0954 1.0942 Frc consts -- 6.5724 6.6291 6.6631 IR Inten -- 1.4430 0.8182 0.2783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.04 -0.07 -0.00 0.00 -0.00 0.00 -0.02 0.03 5 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.07 -0.01 0.04 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.02 -0.05 -0.03 0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.26 -0.01 0.23 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.20 0.56 0.29 0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 0.27 0.52 -0.13 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.20 -0.00 0.18 -0.00 -0.00 0.00 19 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.04 0.01 -0.02 27 1 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.38 0.05 -0.21 -0.00 -0.00 0.00 0.78 0.11 -0.42 29 1 -0.03 -0.46 0.77 -0.00 -0.00 0.00 0.01 0.23 -0.37 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 3218.0812 3220.6859 3522.5700 Red. masses -- 1.0943 1.0919 1.0772 Frc consts -- 6.6771 6.6729 7.8753 IR Inten -- 11.4515 0.9284 108.5994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 0.03 8 6 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 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.06 0.00 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.03 -0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.03 0.07 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.13 0.26 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.71 0.00 -0.63 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 23 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.21 0.85 -0.47 24 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.08 -0.01 0.04 0.00 -0.00 0.00 26 1 -0.00 -0.00 0.00 0.87 0.16 -0.45 -0.00 -0.00 0.00 27 1 -0.00 -0.00 0.00 0.00 0.06 -0.09 0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.05 -0.01 0.03 -0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 31 1 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 257.09262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2385.180283 9444.184619 10139.633514 X 0.999968 0.007867 0.001318 Y -0.007804 0.999074 -0.042300 Z -0.001649 0.042288 0.999104 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03631 0.00917 0.00854 Rotational constants (GHZ): 0.75665 0.19110 0.17799 Zero-point vibrational energy 659013.7 (Joules/Mol) 157.50805 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.06 38.68 72.46 115.05 119.67 (Kelvin) 178.56 183.74 228.39 294.28 319.56 337.42 382.64 443.91 507.14 559.38 593.10 611.45 618.55 670.07 708.10 740.06 779.26 801.88 840.69 926.55 977.60 990.82 1024.07 1044.09 1082.40 1095.68 1113.62 1164.39 1168.57 1197.30 1224.15 1248.56 1282.89 1330.42 1369.31 1403.62 1410.42 1431.28 1466.38 1477.18 1485.65 1520.22 1582.74 1654.99 1680.17 1683.50 1691.28 1720.50 1733.27 1737.06 1763.83 1860.64 1885.10 1921.70 1930.67 1933.18 1946.66 2005.84 2113.68 2126.75 2128.38 2156.49 2157.01 2166.36 2222.33 2244.00 2270.18 2300.35 2312.14 2351.54 2365.89 2391.69 4360.76 4462.28 4547.89 4555.10 4585.65 4589.47 4599.49 4603.67 4611.09 4625.52 4630.10 4633.85 5068.19 Zero-point correction= 0.251005 (Hartree/Particle) Thermal correction to Energy= 0.267132 Thermal correction to Enthalpy= 0.268077 Thermal correction to Gibbs Free Energy= 0.205295 Sum of electronic and zero-point Energies= -876.148175 Sum of electronic and thermal Energies= -876.132048 Sum of electronic and thermal Enthalpies= -876.131103 Sum of electronic and thermal Free Energies= -876.193885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.628 62.023 132.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.533 Rotational 0.889 2.981 33.790 Vibrational 165.851 56.062 55.812 Vibration 1 0.593 1.985 6.420 Vibration 2 0.593 1.984 6.047 Vibration 3 0.595 1.977 4.803 Vibration 4 0.600 1.963 3.892 Vibration 5 0.600 1.961 3.814 Vibration 6 0.610 1.929 3.035 Vibration 7 0.611 1.925 2.980 Vibration 8 0.621 1.893 2.565 Vibration 9 0.640 1.833 2.092 Vibration 10 0.648 1.807 1.942 Vibration 11 0.654 1.788 1.844 Vibration 12 0.672 1.736 1.622 Vibration 13 0.698 1.657 1.370 Vibration 14 0.729 1.570 1.155 Vibration 15 0.757 1.494 1.005 Vibration 16 0.776 1.444 0.919 Vibration 17 0.787 1.416 0.875 Vibration 18 0.791 1.405 0.859 Vibration 19 0.823 1.326 0.750 Vibration 20 0.848 1.267 0.678 Vibration 21 0.869 1.218 0.623 Vibration 22 0.897 1.158 0.562 Vibration 23 0.913 1.124 0.529 Vibration 24 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.372323D-94 -94.429080 -217.430991 Total V=0 0.105956D+22 21.025127 48.412144 Vib (Bot) 0.424749-109 -109.371868 -251.838032 Vib (Bot) 1 0.929666D+01 0.968327 2.229655 Vib (Bot) 2 0.770288D+01 0.886653 2.041594 Vib (Bot) 3 0.410442D+01 0.613252 1.412065 Vib (Bot) 4 0.257545D+01 0.410853 0.946025 Vib (Bot) 5 0.247471D+01 0.393524 0.906122 Vib (Bot) 6 0.164507D+01 0.216183 0.497781 Vib (Bot) 7 0.159730D+01 0.203386 0.468313 Vib (Bot) 8 0.127404D+01 0.105183 0.242192 Vib (Bot) 9 0.973172D+00 -0.011810 -0.027194 Vib (Bot) 10 0.889789D+00 -0.050713 -0.116770 Vib (Bot) 11 0.838171D+00 -0.076667 -0.176533 Vib (Bot) 12 0.728186D+00 -0.137758 -0.317199 Vib (Bot) 13 0.613399D+00 -0.212257 -0.488740 Vib (Bot) 14 0.522582D+00 -0.281845 -0.648973 Vib (Bot) 15 0.462166D+00 -0.335202 -0.771832 Vib (Bot) 16 0.428474D+00 -0.368075 -0.847525 Vib (Bot) 17 0.411597D+00 -0.385527 -0.887710 Vib (Bot) 18 0.405318D+00 -0.392204 -0.903082 Vib (Bot) 19 0.363480D+00 -0.439519 -1.012031 Vib (Bot) 20 0.336265D+00 -0.473319 -1.089857 Vib (Bot) 21 0.315427D+00 -0.501101 -1.153828 Vib (Bot) 22 0.292079D+00 -0.534500 -1.230732 Vib (Bot) 23 0.279588D+00 -0.553481 -1.274438 Vib (Bot) 24 0.259662D+00 -0.585592 -1.348375 Vib (V=0) 0.120876D+07 6.082339 14.005103 Vib (V=0) 1 0.981009D+01 0.991673 2.283412 Vib (V=0) 2 0.821909D+01 0.914824 2.106459 Vib (V=0) 3 0.463477D+01 0.666028 1.533586 Vib (V=0) 4 0.312354D+01 0.494647 1.138966 Vib (V=0) 5 0.302471D+01 0.480684 1.106816 Vib (V=0) 6 0.221937D+01 0.346230 0.797225 Vib (V=0) 7 0.217373D+01 0.337205 0.776443 Vib (V=0) 8 0.186864D+01 0.271526 0.625211 Vib (V=0) 9 0.159410D+01 0.202517 0.466312 Vib (V=0) 10 0.152065D+01 0.182029 0.419138 Vib (V=0) 11 0.147598D+01 0.169080 0.389320 Vib (V=0) 12 0.138332D+01 0.140923 0.324487 Vib (V=0) 13 0.129136D+01 0.111049 0.255699 Vib (V=0) 14 0.122325D+01 0.087516 0.201512 Vib (V=0) 15 0.118088D+01 0.072206 0.166260 Vib (V=0) 16 0.115848D+01 0.063887 0.147105 Vib (V=0) 17 0.114762D+01 0.059798 0.137691 Vib (V=0) 18 0.114365D+01 0.058292 0.134223 Vib (V=0) 19 0.111816D+01 0.048503 0.111682 Vib (V=0) 20 0.110256D+01 0.042401 0.097631 Vib (V=0) 21 0.109118D+01 0.037897 0.087260 Vib (V=0) 22 0.107906D+01 0.033045 0.076090 Vib (V=0) 23 0.107286D+01 0.030543 0.070329 Vib (V=0) 24 0.106340D+01 0.026698 0.061475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.162027D+09 8.209588 18.903276 Rotational 0.541003D+07 6.733200 15.503765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002879 0.000002124 -0.000024468 2 8 -0.000005861 -0.000004334 0.000021118 3 6 0.000010992 0.000008387 -0.000010783 4 6 0.000001079 -0.000002284 0.000009114 5 6 -0.000007036 -0.000005137 -0.000005698 6 6 0.000022245 -0.000000145 0.000019897 7 7 -0.000007612 0.000006823 -0.000031670 8 6 0.000001863 0.000020598 -0.000000372 9 6 -0.000006953 -0.000020945 0.000000854 10 6 0.000000925 -0.000031778 -0.000005188 11 6 0.000008696 0.000020576 0.000011457 12 6 -0.000002700 -0.000004061 -0.000015425 13 6 -0.000005293 -0.000007630 0.000020943 14 6 0.000016107 0.000023577 -0.000011095 15 1 -0.000003884 -0.000001458 -0.000001425 16 1 -0.000002546 0.000001644 -0.000001460 17 1 0.000005111 -0.000000801 0.000001874 18 1 -0.000003982 -0.000000470 0.000002268 19 7 -0.000022457 -0.000006519 0.000014776 20 8 0.000004044 -0.000006031 0.000000025 21 8 0.000010996 0.000026353 -0.000004427 22 1 0.000000140 -0.000012600 -0.000000251 23 1 0.000001669 -0.000006709 0.000002450 24 6 -0.000012123 -0.000003493 -0.000000833 25 6 -0.000006742 -0.000002441 -0.000002332 26 1 0.000001527 0.000001239 0.000001342 27 1 0.000001347 0.000002086 -0.000001166 28 1 -0.000001353 0.000004196 0.000002250 29 1 0.000001239 -0.000000224 -0.000000233 30 1 0.000000055 -0.000000802 0.000002652 31 1 -0.000001273 -0.000000644 0.000003430 32 1 -0.000001100 0.000000905 0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031778 RMS 0.000010285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027077 RMS 0.000006627 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 --- 0.00243 0.00438 0.00478 0.00784 0.01293 Eigenvalues --- 0.01576 0.01633 0.01689 0.01745 0.01752 Eigenvalues --- 0.01799 0.01971 0.02033 0.02046 0.02093 Eigenvalues --- 0.02230 0.02304 0.02616 0.02728 0.02745 Eigenvalues --- 0.02761 0.02823 0.02828 0.02940 0.03292 Eigenvalues --- 0.03665 0.08487 0.08629 0.11017 0.11107 Eigenvalues --- 0.11527 0.11555 0.11653 0.11788 0.12451 Eigenvalues --- 0.12560 0.12614 0.12843 0.13008 0.13712 Eigenvalues --- 0.16986 0.17120 0.18147 0.18375 0.18489 Eigenvalues --- 0.18575 0.18615 0.19417 0.19555 0.19763 Eigenvalues --- 0.20894 0.21948 0.23014 0.24148 0.26934 Eigenvalues --- 0.27780 0.28733 0.32250 0.32409 0.32978 Eigenvalues --- 0.33255 0.34032 0.34517 0.35052 0.35405 Eigenvalues --- 0.35792 0.35842 0.36009 0.36070 0.36152 Eigenvalues --- 0.36261 0.36670 0.37176 0.37480 0.39317 Eigenvalues --- 0.39396 0.41792 0.41989 0.44204 0.44420 Eigenvalues --- 0.44912 0.45609 0.45810 0.49989 0.50641 Eigenvalues --- 0.51798 0.54195 0.59202 0.63819 0.76719 Angle between quadratic step and forces= 67.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029073 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71035 0.00002 0.00000 0.00008 0.00008 2.71043 R2 2.05217 -0.00000 0.00000 -0.00001 -0.00001 2.05216 R3 2.06327 -0.00000 0.00000 -0.00001 -0.00001 2.06326 R4 2.06345 -0.00000 0.00000 -0.00001 -0.00001 2.06344 R5 2.52757 0.00000 0.00000 0.00000 0.00000 2.52757 R6 2.65871 0.00001 0.00000 0.00003 0.00003 2.65874 R7 2.64838 -0.00001 0.00000 -0.00002 -0.00002 2.64836 R8 2.60049 -0.00000 0.00000 -0.00002 -0.00002 2.60047 R9 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R10 2.64434 0.00000 0.00000 0.00002 0.00002 2.64437 R11 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R12 2.69552 -0.00002 0.00000 -0.00007 -0.00007 2.69545 R13 2.63254 0.00000 0.00000 0.00001 0.00001 2.63255 R14 2.45338 0.00001 0.00000 0.00002 0.00002 2.45340 R15 1.92120 -0.00000 0.00000 -0.00001 -0.00001 1.92119 R16 2.77274 0.00001 0.00000 0.00004 0.00004 2.77278 R17 2.04635 -0.00000 0.00000 -0.00001 -0.00001 2.04635 R18 2.64545 0.00002 0.00000 0.00001 0.00001 2.64546 R19 2.63878 -0.00001 0.00000 -0.00004 -0.00004 2.63875 R20 2.61515 -0.00001 0.00000 -0.00004 -0.00004 2.61511 R21 2.77615 0.00002 0.00000 0.00006 0.00006 2.77621 R22 2.62703 0.00001 0.00000 0.00004 0.00004 2.62707 R23 2.04336 0.00000 0.00000 0.00001 0.00001 2.04337 R24 2.62954 -0.00001 0.00000 -0.00004 -0.00004 2.62951 R25 2.04510 -0.00000 0.00000 -0.00000 -0.00000 2.04510 R26 2.62826 0.00001 0.00000 0.00005 0.00005 2.62831 R27 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R28 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04551 R29 2.28975 0.00000 0.00000 -0.00001 -0.00001 2.28974 R30 2.34144 0.00003 0.00000 0.00004 0.00004 2.34148 R31 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61729 R32 2.04985 0.00000 0.00000 0.00001 0.00001 2.04986 R33 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04078 A1 1.83970 -0.00000 0.00000 -0.00003 -0.00003 1.83968 A2 1.93263 -0.00000 0.00000 -0.00004 -0.00004 1.93259 A3 1.93327 -0.00000 0.00000 -0.00001 -0.00001 1.93326 A4 1.91433 0.00000 0.00000 0.00002 0.00002 1.91435 A5 1.91446 0.00000 0.00000 0.00003 0.00003 1.91449 A6 1.92752 0.00000 0.00000 0.00003 0.00003 1.92755 A7 2.08815 -0.00001 0.00000 -0.00004 -0.00004 2.08811 A8 2.01832 -0.00000 0.00000 -0.00002 -0.00002 2.01830 A9 2.17920 0.00000 0.00000 0.00002 0.00002 2.17923 A10 2.08557 0.00000 0.00000 -0.00000 -0.00000 2.08557 A11 2.10734 0.00000 0.00000 0.00001 0.00001 2.10735 A12 2.06682 -0.00000 0.00000 -0.00001 -0.00001 2.06681 A13 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A14 2.08443 0.00000 0.00000 0.00001 0.00001 2.08444 A15 2.08575 -0.00000 0.00000 -0.00001 -0.00001 2.08574 A16 2.11247 0.00000 0.00000 -0.00000 -0.00000 2.11247 A17 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A18 2.09925 -0.00001 0.00000 -0.00004 -0.00004 2.09921 A19 2.04544 0.00000 0.00000 0.00004 0.00004 2.04548 A20 2.29799 -0.00001 0.00000 -0.00009 -0.00009 2.29790 A21 1.97957 0.00001 0.00000 0.00009 0.00009 1.97966 A22 2.00390 0.00000 0.00000 -0.00000 -0.00000 2.00389 A23 2.20018 0.00000 0.00000 0.00002 0.00002 2.20020 A24 2.00610 0.00001 0.00000 0.00006 0.00006 2.00616 A25 2.06794 -0.00001 0.00000 -0.00011 -0.00011 2.06783 A26 2.11919 0.00002 0.00000 0.00003 0.00003 2.11922 A27 2.09696 -0.00002 0.00000 -0.00005 -0.00005 2.09691 A28 2.06046 -0.00000 0.00000 0.00001 0.00001 2.06046 A29 2.13518 0.00000 0.00000 0.00004 0.00004 2.13522 A30 2.06539 0.00002 0.00000 0.00001 0.00001 2.06540 A31 2.08170 -0.00003 0.00000 -0.00005 -0.00005 2.08165 A32 2.07188 -0.00000 0.00000 -0.00004 -0.00004 2.07184 A33 2.08361 0.00000 0.00000 0.00004 0.00004 2.08366 A34 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A35 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A36 2.08837 -0.00000 0.00000 -0.00001 -0.00001 2.08836 A37 2.09803 0.00000 0.00000 0.00001 0.00001 2.09804 A38 2.10504 0.00000 0.00000 0.00003 0.00003 2.10507 A39 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A40 2.08355 -0.00000 0.00000 -0.00003 -0.00003 2.08352 A41 2.09700 -0.00001 0.00000 -0.00004 -0.00004 2.09696 A42 2.09162 0.00001 0.00000 0.00006 0.00006 2.09168 A43 2.09426 0.00000 0.00000 -0.00001 -0.00001 2.09424 A44 2.07620 -0.00002 0.00000 -0.00003 -0.00003 2.07617 A45 2.02718 0.00002 0.00000 0.00003 0.00003 2.02721 A46 2.17978 -0.00000 0.00000 0.00000 0.00000 2.17978 A47 2.10209 0.00001 0.00000 0.00004 0.00004 2.10213 A48 2.09947 -0.00000 0.00000 -0.00002 -0.00002 2.09946 A49 2.08155 -0.00000 0.00000 -0.00002 -0.00002 2.08153 A50 2.08717 -0.00000 0.00000 -0.00001 -0.00001 2.08716 A51 2.11410 0.00000 0.00000 0.00003 0.00003 2.11413 A52 2.08190 -0.00000 0.00000 -0.00002 -0.00002 2.08188 D1 -3.13826 -0.00000 0.00000 -0.00027 -0.00027 -3.13853 D2 -1.06924 -0.00000 0.00000 -0.00028 -0.00028 -1.06952 D3 1.07541 -0.00000 0.00000 -0.00028 -0.00028 1.07513 D4 3.11862 0.00000 0.00000 0.00017 0.00017 3.11879 D5 -0.00837 0.00000 0.00000 0.00015 0.00015 -0.00822 D6 3.13930 -0.00000 0.00000 -0.00007 -0.00007 3.13923 D7 -0.02456 -0.00000 0.00000 -0.00006 -0.00006 -0.02462 D8 -0.01606 -0.00000 0.00000 -0.00005 -0.00005 -0.01611 D9 3.10327 0.00000 0.00000 -0.00004 -0.00004 3.10322 D10 3.13647 0.00000 0.00000 0.00008 0.00008 3.13655 D11 0.00216 0.00000 0.00000 0.00011 0.00011 0.00227 D12 0.01000 0.00000 0.00000 0.00006 0.00006 0.01006 D13 -3.12431 0.00000 0.00000 0.00009 0.00009 -3.12421 D14 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D15 3.10414 -0.00000 0.00000 -0.00010 -0.00010 3.10404 D16 -3.12159 -0.00000 0.00000 -0.00001 -0.00001 -3.12160 D17 -0.01465 -0.00000 0.00000 -0.00010 -0.00010 -0.01475 D18 3.11213 0.00000 0.00000 0.00010 0.00010 3.11222 D19 0.02778 0.00000 0.00000 0.00004 0.00004 0.02782 D20 0.00573 0.00000 0.00000 0.00019 0.00019 0.00592 D21 -3.07862 0.00000 0.00000 0.00014 0.00014 -3.07848 D22 0.50149 -0.00000 0.00000 -0.00006 -0.00006 0.50143 D23 -2.57233 -0.00000 0.00000 -0.00001 -0.00001 -2.57234 D24 -2.69568 0.00000 0.00000 -0.00001 -0.00001 -2.69569 D25 0.51368 0.00000 0.00000 0.00004 0.00004 0.51372 D26 -0.03399 -0.00000 0.00000 -0.00003 -0.00003 -0.03402 D27 3.12007 -0.00000 0.00000 -0.00007 -0.00007 3.12000 D28 -3.12127 -0.00000 0.00000 -0.00008 -0.00008 -3.12136 D29 0.03279 -0.00000 0.00000 -0.00012 -0.00012 0.03266 D30 0.24744 0.00001 0.00000 0.00031 0.00031 0.24775 D31 -3.04074 -0.00000 0.00000 0.00003 0.00003 -3.04071 D32 -2.96267 0.00001 0.00000 0.00026 0.00026 -2.96240 D33 0.03234 -0.00000 0.00000 -0.00001 -0.00001 0.03233 D34 -2.28772 -0.00000 0.00000 -0.00025 -0.00025 -2.28798 D35 0.97927 -0.00000 0.00000 -0.00012 -0.00012 0.97916 D36 1.00512 0.00000 0.00000 0.00002 0.00002 1.00514 D37 -2.01106 0.00001 0.00000 0.00016 0.00016 -2.01091 D38 -3.01284 0.00000 0.00000 0.00020 0.00020 -3.01263 D39 0.17500 0.00001 0.00000 0.00029 0.00029 0.17528 D40 0.00588 0.00000 0.00000 0.00007 0.00007 0.00595 D41 -3.08947 0.00000 0.00000 0.00015 0.00015 -3.08932 D42 3.01011 -0.00000 0.00000 -0.00019 -0.00019 3.00991 D43 -0.10491 -0.00000 0.00000 -0.00024 -0.00024 -0.10515 D44 -0.01024 -0.00000 0.00000 -0.00006 -0.00006 -0.01030 D45 -3.12526 -0.00000 0.00000 -0.00011 -0.00011 -3.12536 D46 0.00268 -0.00000 0.00000 0.00001 0.00001 0.00269 D47 -3.12599 0.00000 0.00000 0.00007 0.00007 -3.12592 D48 3.09762 -0.00000 0.00000 -0.00007 -0.00007 3.09755 D49 -0.03106 -0.00000 0.00000 -0.00001 -0.00001 -0.03107 D50 -3.07746 0.00000 0.00000 -0.00015 -0.00015 -3.07761 D51 0.07133 -0.00000 0.00000 -0.00023 -0.00023 0.07110 D52 0.10892 0.00001 0.00000 -0.00007 -0.00007 0.10885 D53 -3.02547 -0.00000 0.00000 -0.00015 -0.00015 -3.02563 D54 -0.00695 -0.00000 0.00000 -0.00009 -0.00009 -0.00704 D55 -3.14104 -0.00000 0.00000 -0.00012 -0.00012 -3.14117 D56 3.12139 -0.00000 0.00000 -0.00015 -0.00015 3.12123 D57 -0.01271 -0.00000 0.00000 -0.00018 -0.00018 -0.01289 D58 0.00260 0.00000 0.00000 0.00009 0.00009 0.00269 D59 3.13991 0.00000 0.00000 0.00013 0.00013 3.14004 D60 3.13665 0.00000 0.00000 0.00012 0.00012 3.13678 D61 -0.00922 0.00000 0.00000 0.00016 0.00016 -0.00906 D62 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D63 3.12119 0.00000 0.00000 0.00003 0.00003 3.12122 D64 -3.13113 -0.00000 0.00000 -0.00005 -0.00005 -3.13118 D65 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D66 0.01481 0.00000 0.00000 -0.00002 -0.00002 0.01479 D67 -3.13393 -0.00000 0.00000 -0.00005 -0.00005 -3.13398 D68 -3.13912 0.00000 0.00000 0.00002 0.00002 -3.13910 D69 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.856931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,30) 1.086 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3375 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,25) 1.4015 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3761 -DE/DX = 0.0 ! ! R9 R(4,29) 1.082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0806 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4264 -DE/DX = 0.0 ! ! R13 R(6,24) 1.3931 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2983 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0167 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4673 -DE/DX = 0.0 ! ! R17 R(8,22) 1.0829 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3999 -DE/DX = 0.0 ! ! R19 R(9,14) 1.3964 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3839 -DE/DX = 0.0 ! ! R21 R(10,19) 1.4691 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3902 -DE/DX = 0.0 ! ! R23 R(11,18) 1.0813 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3915 -DE/DX = 0.0 ! ! R25 R(12,17) 1.0822 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3908 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0826 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0824 -DE/DX = 0.0 ! ! R29 R(19,20) 1.2117 -DE/DX = 0.0 ! ! R30 R(19,21) 1.239 -DE/DX = 0.0 ! ! R31 R(24,25) 1.385 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0847 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.4072 -DE/DX = 0.0 ! ! A2 A(2,1,31) 110.7315 -DE/DX = 0.0 ! ! A3 A(2,1,32) 110.7683 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.6831 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.6908 -DE/DX = 0.0 ! ! A6 A(31,1,32) 110.4388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6421 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.641 -DE/DX = 0.0 ! ! A9 A(2,3,25) 124.8592 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.4946 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.7418 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.4199 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.8258 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4292 -DE/DX = 0.0 ! ! A15 A(4,5,28) 119.5045 -DE/DX = 0.0 ! ! A16 A(6,5,28) 121.0358 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.4498 -DE/DX = 0.0 ! ! A18 A(5,6,24) 120.2782 -DE/DX = 0.0 ! ! A19 A(7,6,24) 117.1951 -DE/DX = 0.0 ! ! A20 A(6,7,8) 131.6651 -DE/DX = 0.0 ! ! A21 A(6,7,23) 113.4207 -DE/DX = 0.0 ! ! A22 A(8,7,23) 114.8149 -DE/DX = 0.0 ! ! A23 A(7,8,9) 126.061 -DE/DX = 0.0 ! ! A24 A(7,8,22) 114.941 -DE/DX = 0.0 ! ! A25 A(9,8,22) 118.4843 -DE/DX = 0.0 ! ! A26 A(8,9,10) 121.4204 -DE/DX = 0.0 ! ! A27 A(8,9,14) 120.1471 -DE/DX = 0.0 ! ! A28 A(10,9,14) 118.0555 -DE/DX = 0.0 ! ! A29 A(9,10,11) 122.3368 -DE/DX = 0.0 ! ! A30 A(9,10,19) 118.3382 -DE/DX = 0.0 ! ! A31 A(11,10,19) 119.2728 -DE/DX = 0.0 ! ! A32 A(10,11,12) 118.7099 -DE/DX = 0.0 ! ! A33 A(10,11,18) 119.3822 -DE/DX = 0.0 ! ! A34 A(12,11,18) 121.9036 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.1354 -DE/DX = 0.0 ! ! A36 A(11,12,17) 119.6548 -DE/DX = 0.0 ! ! A37 A(13,12,17) 120.2084 -DE/DX = 0.0 ! ! A38 A(12,13,14) 120.6099 -DE/DX = 0.0 ! ! A39 A(12,13,16) 120.0113 -DE/DX = 0.0 ! ! A40 A(14,13,16) 119.3783 -DE/DX = 0.0 ! ! A41 A(9,14,13) 120.1494 -DE/DX = 0.0 ! ! A42 A(9,14,15) 119.8411 -DE/DX = 0.0 ! ! A43 A(13,14,15) 119.992 -DE/DX = 0.0 ! ! A44 A(10,19,20) 118.9573 -DE/DX = 0.0 ! ! A45 A(10,19,21) 116.1491 -DE/DX = 0.0 ! ! A46 A(20,19,21) 124.8922 -DE/DX = 0.0 ! ! A47 A(6,24,25) 120.4411 -DE/DX = 0.0 ! ! A48 A(6,24,27) 120.291 -DE/DX = 0.0 ! ! A49 A(25,24,27) 119.264 -DE/DX = 0.0 ! ! A50 A(3,25,24) 119.586 -DE/DX = 0.0 ! ! A51 A(3,25,26) 121.1287 -DE/DX = 0.0 ! ! A52 A(24,25,26) 119.2839 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.8091 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2627 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.6164 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.6839 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) -0.4794 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8687 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -1.4072 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) -0.92 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) 177.8041 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) 179.7066 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) 0.1238 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) 0.5731 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) -179.0096 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1608 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 177.854 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -178.8541 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.8392 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.3117 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) 1.5916 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 0.328 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) -176.3921 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 28.7334 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) -147.3838 -DE/DX = 0.0 ! ! D24 D(24,6,7,8) -154.4511 -DE/DX = 0.0 ! ! D25 D(24,6,7,23) 29.4318 -DE/DX = 0.0 ! ! D26 D(5,6,24,25) -1.9475 -DE/DX = 0.0 ! ! D27 D(5,6,24,27) 178.7669 -DE/DX = 0.0 ! ! D28 D(7,6,24,25) -178.8359 -DE/DX = 0.0 ! ! D29 D(7,6,24,27) 1.8785 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 14.1772 -DE/DX = 0.0 ! ! D31 D(6,7,8,22) -174.2215 -DE/DX = 0.0 ! ! D32 D(23,7,8,9) -169.7482 -DE/DX = 0.0 ! ! D33 D(23,7,8,22) 1.8531 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -131.077 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 56.1083 -DE/DX = 0.0 ! ! D36 D(22,8,9,10) 57.5893 -DE/DX = 0.0 ! ! D37 D(22,8,9,14) -115.2254 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) -172.6228 -DE/DX = 0.0 ! ! D39 D(8,9,10,19) 10.0266 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) 0.3372 -DE/DX = 0.0 ! ! D41 D(14,9,10,19) -177.0135 -DE/DX = 0.0 ! ! D42 D(8,9,14,13) 172.4663 -DE/DX = 0.0 ! ! D43 D(8,9,14,15) -6.011 -DE/DX = 0.0 ! ! D44 D(10,9,14,13) -0.5867 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) -179.0641 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) 0.1538 -DE/DX = 0.0 ! ! D47 D(9,10,11,18) -179.1062 -DE/DX = 0.0 ! ! D48 D(19,10,11,12) 177.4805 -DE/DX = 0.0 ! ! D49 D(19,10,11,18) -1.7794 -DE/DX = 0.0 ! ! D50 D(9,10,19,20) -176.3254 -DE/DX = 0.0 ! ! D51 D(9,10,19,21) 4.087 -DE/DX = 0.0 ! ! D52 D(11,10,19,20) 6.2407 -DE/DX = 0.0 ! ! D53 D(11,10,19,21) -173.3468 -DE/DX = 0.0 ! ! D54 D(10,11,12,13) -0.3981 -DE/DX = 0.0 ! ! D55 D(10,11,12,17) -179.9686 -DE/DX = 0.0 ! ! D56 D(18,11,12,13) 178.8423 -DE/DX = 0.0 ! ! D57 D(18,11,12,17) -0.7282 -DE/DX = 0.0 ! ! D58 D(11,12,13,14) 0.1487 -DE/DX = 0.0 ! ! D59 D(11,12,13,16) 179.9038 -DE/DX = 0.0 ! ! D60 D(17,12,13,14) 179.7169 -DE/DX = 0.0 ! ! D61 D(17,12,13,16) -0.528 -DE/DX = 0.0 ! ! D62 D(12,13,14,9) 0.3558 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) 178.8309 -DE/DX = 0.0 ! ! D64 D(16,13,14,9) -179.4008 -DE/DX = 0.0 ! ! D65 D(16,13,14,15) -0.9257 -DE/DX = 0.0 ! ! D66 D(6,24,25,3) 0.8485 -DE/DX = 0.0 ! ! D67 D(6,24,25,26) -179.561 -DE/DX = 0.0 ! ! D68 D(27,24,25,3) -179.8586 -DE/DX = 0.0 ! ! D69 D(27,24,25,26) -0.2681 -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 0.228785D+01 0.581513D+01 0.193972D+02 x 0.896102D+00 0.227766D+01 0.759747D+01 y -0.814238D+00 -0.206959D+01 -0.690340D+01 z -0.194120D+01 -0.493405D+01 -0.164582D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.212200D+03 0.314448D+02 0.349870D+02 aniso 0.152030D+03 0.225286D+02 0.250664D+02 xx 0.179182D+03 0.265520D+02 0.295431D+02 yx -0.125257D+01 -0.185612D+00 -0.206522D+00 yy 0.180399D+03 0.267323D+02 0.297437D+02 zx 0.504024D+02 0.746886D+01 0.831023D+01 zy -0.448438D+02 -0.664517D+01 -0.739375D+01 zz 0.277019D+03 0.410499D+02 0.456742D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05772332 -0.75955357 -0.16442302 8 0.97209427 0.80764283 -2.12130643 6 3.47199777 1.15389017 -2.25984069 6 4.31306991 2.67499817 -4.27170389 6 6.84585963 3.16549836 -4.59868350 6 8.59720135 2.14108414 -2.90282740 7 11.25369241 2.51561311 -3.16476863 6 12.55303543 4.34909954 -4.14921163 6 11.58711711 6.86268186 -4.81025988 6 12.06410045 7.94495076 -7.17660403 6 11.41758128 10.41528798 -7.74091228 6 10.25884794 11.87152693 -5.88672819 6 9.75401145 10.83963802 -3.52138588 6 10.40390375 8.35108417 -2.98055008 1 10.03488736 7.57853786 -1.12282768 1 8.85418364 11.97799335 -2.07930399 1 9.74005929 13.80668404 -6.29715373 1 11.80340150 11.15112806 -9.60772977 7 13.19334624 6.35256835 -9.15047078 8 13.73254512 7.29887086 -11.16460048 8 13.50669406 4.09760858 -8.60336866 1 14.57119782 4.02361607 -4.24220453 1 12.29914366 1.02468396 -2.55227099 6 7.78930310 0.58674610 -0.93773407 6 5.24079678 0.09942597 -0.59449480 1 4.65275985 -1.09978462 0.94852534 1 9.15013111 -0.23801837 0.35447306 1 7.45578399 4.28419010 -6.19448520 1 2.92510114 3.41648468 -5.57739733 1 -2.08800085 -0.74092153 -0.46279891 1 0.65080498 -2.69056640 -0.32643848 1 0.37841711 0.01412895 1.69811343 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.228785D+01 0.581513D+01 0.193972D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.228785D+01 0.581513D+01 0.193972D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.212200D+03 0.314448D+02 0.349870D+02 aniso 0.152030D+03 0.225286D+02 0.250664D+02 xx 0.227582D+03 0.337242D+02 0.375232D+02 yx 0.447475D+02 0.663090D+01 0.737787D+01 yy 0.219481D+03 0.325237D+02 0.361875D+02 zx -0.545387D+02 -0.808181D+01 -0.899222D+01 zy -0.482283D+02 -0.714669D+01 -0.795177D+01 zz 0.189536D+03 0.280864D+02 0.312503D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C14H13N2O3(1+)\ESSELMAN \12-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C14H13O3N2(+1) Z-iminium\\1,1\C,-0.0317794698,0.4 03059346,-0.0811870577\O,-0.0001904061,0.0402026213,1.3060521626\C,1.1 703789747,-0.0046165526,1.9516122187\C,1.1008213159,-0.3419331556,3.31 57365368\C,2.2425338606,-0.4210542446,4.079891995\C,3.4847642883,-0.16 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Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 7 hours 31 minutes 20.5 seconds. Elapsed time: 0 days 0 hours 28 minutes 20.8 seconds. File lengths (MBytes): RWF= 901 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 11:23:27 2026.