Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199561/Gau-600915.inp" -scrdir="/scratch/webmo-1704971/199561/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 600916. 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 18-Jan-2025 ****************************************** ------------------------------- #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; ------------------------------------------------------------- C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 N 2 B5 3 A4 4 D3 0 C 4 B6 3 A5 2 D4 0 C 7 B7 4 A6 3 D5 0 C 8 B8 7 A7 4 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 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 12 D14 0 H 3 B17 2 A16 6 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 H 25 B25 24 A24 23 D23 0 H 24 B26 23 A25 22 D24 0 H 23 B27 22 A26 21 D25 0 H 22 B28 21 A27 20 D26 0 H 21 B29 20 A28 25 D27 0 O 19 B30 1 A29 2 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.52 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.54 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.54 B19 1.54 B20 1.4245 B21 1.4245 B22 1.4245 B23 1.4245 B24 1.4245 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.275 B31 1.09 B32 1.09 A1 120. A2 108. A3 108. A4 108. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 109.47122 A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 109.47122 A31 109.47122 D1 -180. D2 0. D3 0. D4 180. D5 0. D6 -180. D7 0. D8 0. D9 0. D10 -180. D11 -180. D12 -180. D13 180. D14 180. D15 -180. D16 -180. D17 174.04168 D18 180. D19 -180. D20 0. D21 0. D22 0. D23 180. D24 -180. D25 180. D26 -180. D27 -180. D28 -5.95832 D29 -60. D30 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,19) 1.54 estimate D2E/DX2 ! ! R3 R(1,32) 1.09 estimate D2E/DX2 ! ! R4 R(1,33) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,6) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,18) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,7) 1.54 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(7,8) 1.4245 estimate D2E/DX2 ! ! R13 R(7,12) 1.4245 estimate D2E/DX2 ! ! R14 R(8,9) 1.4245 estimate D2E/DX2 ! ! R15 R(8,17) 1.09 estimate D2E/DX2 ! ! R16 R(9,10) 1.4245 estimate D2E/DX2 ! ! R17 R(9,16) 1.09 estimate D2E/DX2 ! ! R18 R(10,11) 1.4245 estimate D2E/DX2 ! ! R19 R(10,15) 1.09 estimate D2E/DX2 ! ! R20 R(11,12) 1.4245 estimate D2E/DX2 ! ! R21 R(11,14) 1.09 estimate D2E/DX2 ! ! R22 R(12,13) 1.09 estimate D2E/DX2 ! ! R23 R(19,20) 1.54 estimate D2E/DX2 ! ! R24 R(19,31) 1.275 estimate D2E/DX2 ! ! R25 R(20,21) 1.4245 estimate D2E/DX2 ! ! R26 R(20,25) 1.4245 estimate D2E/DX2 ! ! R27 R(21,22) 1.4245 estimate D2E/DX2 ! ! R28 R(21,30) 1.09 estimate D2E/DX2 ! ! R29 R(22,23) 1.4245 estimate D2E/DX2 ! ! R30 R(22,29) 1.09 estimate D2E/DX2 ! ! R31 R(23,24) 1.4245 estimate D2E/DX2 ! ! R32 R(23,28) 1.09 estimate D2E/DX2 ! ! R33 R(24,25) 1.4245 estimate D2E/DX2 ! ! R34 R(24,27) 1.09 estimate D2E/DX2 ! ! R35 R(25,26) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,32) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,33) 109.4712 estimate D2E/DX2 ! ! A4 A(19,1,32) 109.4712 estimate D2E/DX2 ! ! A5 A(19,1,33) 109.4712 estimate D2E/DX2 ! ! A6 A(32,1,33) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 132.0 estimate D2E/DX2 ! ! A9 A(3,2,6) 108.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A11 A(2,3,18) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,18) 132.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,7) 132.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.0 estimate D2E/DX2 ! ! A17 A(2,6,5) 108.0 estimate D2E/DX2 ! ! A18 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A19 A(4,7,12) 120.0 estimate D2E/DX2 ! ! A20 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A21 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,17) 120.0 estimate D2E/DX2 ! ! A23 A(9,8,17) 120.0 estimate D2E/DX2 ! ! A24 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A25 A(8,9,16) 120.0 estimate D2E/DX2 ! ! A26 A(10,9,16) 120.0 estimate D2E/DX2 ! ! A27 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A28 A(9,10,15) 120.0 estimate D2E/DX2 ! ! A29 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A32 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A33 A(7,12,11) 120.0 estimate D2E/DX2 ! ! A34 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A35 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A36 A(1,19,20) 120.0 estimate D2E/DX2 ! ! A37 A(1,19,31) 120.0 estimate D2E/DX2 ! ! A38 A(20,19,31) 120.0 estimate D2E/DX2 ! ! A39 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A40 A(19,20,25) 120.0 estimate D2E/DX2 ! ! A41 A(21,20,25) 120.0 estimate D2E/DX2 ! ! A42 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A43 A(20,21,30) 120.0 estimate D2E/DX2 ! ! A44 A(22,21,30) 120.0 estimate D2E/DX2 ! ! A45 A(21,22,23) 120.0 estimate D2E/DX2 ! ! A46 A(21,22,29) 120.0 estimate D2E/DX2 ! ! A47 A(23,22,29) 120.0 estimate D2E/DX2 ! ! A48 A(22,23,24) 120.0 estimate D2E/DX2 ! ! A49 A(22,23,28) 120.0 estimate D2E/DX2 ! ! A50 A(24,23,28) 120.0 estimate D2E/DX2 ! ! A51 A(23,24,25) 120.0 estimate D2E/DX2 ! ! A52 A(23,24,27) 120.0 estimate D2E/DX2 ! ! A53 A(25,24,27) 120.0 estimate D2E/DX2 ! ! A54 A(20,25,24) 120.0 estimate D2E/DX2 ! ! A55 A(20,25,26) 120.0 estimate D2E/DX2 ! ! A56 A(24,25,26) 120.0 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(19,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(32,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(32,1,2,6) 120.0 estimate D2E/DX2 ! ! D5 D(33,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(33,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,19,20) 174.0417 estimate D2E/DX2 ! ! D8 D(2,1,19,31) -5.9583 estimate D2E/DX2 ! ! D9 D(32,1,19,20) 54.0417 estimate D2E/DX2 ! ! D10 D(32,1,19,31) -125.9583 estimate D2E/DX2 ! ! D11 D(33,1,19,20) -65.9583 estimate D2E/DX2 ! ! D12 D(33,1,19,31) 114.0417 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,18) 0.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(6,2,3,18) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,6,5) 180.0 estimate D2E/DX2 ! ! D18 D(3,2,6,5) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D21 D(18,3,4,5) 180.0 estimate D2E/DX2 ! ! D22 D(18,3,4,7) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(7,4,5,6) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,7,8) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,7,12) 180.0 estimate D2E/DX2 ! ! D27 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D28 D(5,4,7,12) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,2) 0.0 estimate D2E/DX2 ! ! D30 D(4,7,8,9) -180.0 estimate D2E/DX2 ! ! D31 D(4,7,8,17) 0.0 estimate D2E/DX2 ! ! D32 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D33 D(12,7,8,17) 180.0 estimate D2E/DX2 ! ! D34 D(4,7,12,11) 180.0 estimate D2E/DX2 ! ! D35 D(4,7,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(8,7,12,11) 0.0 estimate D2E/DX2 ! ! D37 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D39 D(7,8,9,16) 180.0 estimate D2E/DX2 ! ! D40 D(17,8,9,10) -180.0 estimate D2E/DX2 ! ! D41 D(17,8,9,16) 0.0 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D43 D(8,9,10,15) 180.0 estimate D2E/DX2 ! ! D44 D(16,9,10,11) 180.0 estimate D2E/DX2 ! ! D45 D(16,9,10,15) 0.0 estimate D2E/DX2 ! ! D46 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D47 D(9,10,11,14) 180.0 estimate D2E/DX2 ! ! D48 D(15,10,11,12) 180.0 estimate D2E/DX2 ! ! D49 D(15,10,11,14) 0.0 estimate D2E/DX2 ! ! D50 D(10,11,12,7) 0.0 estimate D2E/DX2 ! ! D51 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D52 D(14,11,12,7) -180.0 estimate D2E/DX2 ! ! D53 D(14,11,12,13) 0.0 estimate D2E/DX2 ! ! D54 D(1,19,20,21) 180.0 estimate D2E/DX2 ! ! D55 D(1,19,20,25) 0.0 estimate D2E/DX2 ! ! D56 D(31,19,20,21) 0.0 estimate D2E/DX2 ! ! D57 D(31,19,20,25) 180.0 estimate D2E/DX2 ! ! D58 D(19,20,21,22) -180.0 estimate D2E/DX2 ! ! D59 D(19,20,21,30) 0.0 estimate D2E/DX2 ! ! D60 D(25,20,21,22) 0.0 estimate D2E/DX2 ! ! D61 D(25,20,21,30) -180.0 estimate D2E/DX2 ! ! D62 D(19,20,25,24) 180.0 estimate D2E/DX2 ! ! D63 D(19,20,25,26) 0.0 estimate D2E/DX2 ! ! D64 D(21,20,25,24) 0.0 estimate D2E/DX2 ! ! D65 D(21,20,25,26) 180.0 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 0.0 estimate D2E/DX2 ! ! D67 D(20,21,22,29) 180.0 estimate D2E/DX2 ! ! D68 D(30,21,22,23) 180.0 estimate D2E/DX2 ! ! D69 D(30,21,22,29) 0.0 estimate D2E/DX2 ! ! D70 D(21,22,23,24) 0.0 estimate D2E/DX2 ! ! D71 D(21,22,23,28) 180.0 estimate D2E/DX2 ! ! D72 D(29,22,23,24) 180.0 estimate D2E/DX2 ! ! D73 D(29,22,23,28) 0.0 estimate D2E/DX2 ! ! D74 D(22,23,24,25) 0.0 estimate D2E/DX2 ! ! D75 D(22,23,24,27) -180.0 estimate D2E/DX2 ! ! D76 D(28,23,24,25) 180.0 estimate D2E/DX2 ! ! D77 D(28,23,24,27) 0.0 estimate D2E/DX2 ! ! D78 D(23,24,25,20) 0.0 estimate D2E/DX2 ! ! D79 D(23,24,25,26) 180.0 estimate D2E/DX2 ! ! D80 D(27,24,25,20) 180.0 estimate D2E/DX2 ! ! D81 D(27,24,25,26) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 182 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 0.937483 0.000000 3.625621 5 7 0 -0.479213 0.000000 3.774522 6 7 0 -1.058610 0.000000 2.473177 7 6 0 2.081926 0.000000 4.656082 8 6 0 3.436706 0.000000 4.215888 9 6 0 4.495316 -0.000000 5.169064 10 6 0 4.199146 -0.000000 6.562435 11 6 0 2.844366 0.000000 7.002630 12 6 0 1.785756 0.000000 6.049454 13 1 0 0.749104 0.000000 6.386282 14 1 0 2.617742 0.000000 8.068811 15 1 0 5.009173 -0.000000 7.291788 16 1 0 5.531967 -0.000000 4.832236 17 1 0 3.663330 -0.000000 3.149707 18 1 0 2.177621 0.000000 1.687250 19 6 0 -1.451926 0.000000 -0.513333 20 6 0 -1.735731 0.138443 -2.020612 21 6 0 -3.078762 0.138443 -2.495445 22 6 0 -3.341282 0.266502 -3.889678 23 6 0 -2.260770 0.394561 -4.809077 24 6 0 -0.917738 0.394561 -4.334244 25 6 0 -0.655219 0.266502 -2.940011 26 1 0 0.372443 0.266502 -2.576678 27 1 0 -0.090951 0.492550 -5.037750 28 1 0 -2.461645 0.492550 -5.875917 29 1 0 -4.368944 0.266502 -4.253011 30 1 0 -3.905549 0.040454 -1.791939 31 8 0 -2.419039 -0.114620 0.309576 32 1 0 0.513831 0.889981 -0.363333 33 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.744864 2.304889 1.424500 0.000000 5 N 3.804821 2.304889 2.304889 1.424500 0.000000 6 N 2.690215 1.424500 2.304889 2.304889 1.424500 7 C 5.100345 3.764230 2.567982 1.540000 2.708613 8 C 5.439178 4.367924 2.964500 2.567982 3.940714 9 C 6.850335 5.789951 4.389000 3.878194 5.166303 10 C 7.790917 6.561934 5.248300 4.389000 5.446054 11 C 7.558257 6.176540 5.034970 3.878194 4.633234 12 C 6.307520 4.868765 3.856924 2.567982 3.210202 13 H 6.430067 4.923602 4.182197 2.767081 2.886184 14 H 8.482823 7.052624 5.998429 4.750285 5.294530 15 H 8.846581 7.642340 6.312961 5.479000 6.518708 16 H 7.345282 6.447757 5.023488 4.750285 6.103528 17 H 4.831215 4.009480 2.597124 2.767081 4.189398 18 H 2.754786 2.184034 1.090000 2.301136 3.378679 19 C 1.540000 2.498506 3.840646 4.779144 4.396803 20 C 2.667358 3.945613 5.188761 6.248615 5.931406 21 C 3.965500 5.061793 6.400562 7.322353 6.788911 22 C 5.134665 6.363945 7.647160 8.652085 8.185500 23 C 5.328600 6.732308 7.870639 9.029321 8.775409 24 C 4.447875 5.938863 6.921200 8.182724 8.130195 25 C 3.023905 4.515754 5.512817 6.761305 6.722124 26 H 2.617060 4.122197 4.892698 6.233683 6.413586 27 H 5.062589 6.576851 7.406084 8.738094 8.834563 28 H 6.389734 7.810371 8.924136 10.103262 9.864259 29 H 6.103015 7.244746 8.574306 9.502738 8.924254 30 H 4.297208 5.120927 6.527414 7.266812 6.536581 31 O 2.441460 2.707400 4.129404 4.719697 3.972646 32 H 1.090000 2.145468 2.836770 4.108930 4.347419 33 H 1.090000 2.145468 2.836770 4.108930 4.347419 6 7 8 9 10 6 N 0.000000 7 C 3.824662 0.000000 8 C 4.821297 1.424500 0.000000 9 C 6.173646 2.467306 1.424500 0.000000 10 C 6.660783 2.849000 2.467306 1.424500 0.000000 11 C 5.979061 2.467306 2.849000 2.467306 1.424500 12 C 4.569483 1.424500 2.467306 2.849000 2.467306 13 H 4.310479 2.184034 3.454536 3.939000 3.454536 14 H 6.695274 3.454536 3.939000 3.454536 2.184034 15 H 7.748355 3.939000 3.454536 2.184034 1.090000 16 H 7.000062 3.454536 2.184034 1.090000 2.184034 17 H 4.770158 2.184034 1.090000 2.184034 3.454536 18 H 3.330296 2.970374 2.824766 4.182671 5.277688 19 C 3.012298 6.261866 6.801783 8.225529 9.055447 20 C 4.546624 7.692328 8.103530 9.515070 10.436025 21 C 5.365388 8.820216 9.354811 10.776388 11.620340 22 C 6.765170 10.124832 10.569406 11.980989 12.890917 23 C 7.391352 10.421321 10.680211 12.056686 13.084246 24 C 6.820300 9.485759 9.603208 10.943934 12.044742 25 C 5.434735 8.078590 8.247531 9.610210 10.673911 26 H 5.255470 7.436812 7.456519 8.778703 9.911512 27 H 7.589005 9.946577 9.915482 11.200693 12.377877 28 H 8.480476 11.480838 11.699473 13.062676 14.118121 29 H 7.501395 11.002577 11.520479 12.939151 13.800618 30 H 5.128149 8.799345 9.487061 10.910166 11.639729 31 O 2.558334 6.258110 7.040040 8.451986 9.105590 32 H 3.363098 5.333434 5.504955 6.873988 7.895561 33 H 3.363098 5.333434 5.504955 6.873988 7.895561 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 H 1.090000 2.184034 2.514500 0.000000 15 H 2.184034 3.454536 4.355242 2.514500 0.000000 16 H 3.454536 3.939000 5.029000 4.355242 2.514500 17 H 3.939000 3.454536 4.355242 5.029000 4.355242 18 H 5.357034 4.379769 4.911371 6.396720 6.279214 19 C 8.657241 7.317975 7.242184 9.498179 10.132409 20 C 10.120047 8.806020 8.767522 10.989465 11.499291 21 C 11.194465 9.833514 9.672477 12.003034 12.697393 22 C 12.528992 11.186772 11.063346 13.363624 13.958019 23 C 12.873792 11.594729 11.599616 13.776631 14.122276 24 C 11.951310 10.737119 10.856506 12.903142 13.055595 25 C 10.543919 9.318791 9.435194 11.488144 11.698123 26 H 9.896695 8.745206 8.974829 10.882960 10.906737 27 H 12.402800 11.255698 11.465462 13.392594 13.351831 28 H 13.937479 12.668760 12.685150 14.849182 15.147415 29 H 13.371324 12.003838 11.809318 14.167290 14.876239 30 H 11.086362 9.689170 9.410140 11.823254 12.727451 31 O 8.515488 7.116153 6.853950 9.251380 10.195232 32 H 7.776945 6.598007 6.812102 8.736107 8.921942 33 H 7.776945 6.598007 6.812102 8.736107 8.921942 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.598106 2.084733 0.000000 19 C 8.794878 6.291558 4.244547 0.000000 20 C 9.990001 7.476712 5.392748 1.540000 0.000000 21 C 11.307464 8.794471 6.718904 2.567982 1.424500 22 C 12.444973 9.934211 7.850569 3.878194 2.467306 23 C 12.403118 9.929395 7.877643 4.389000 2.849000 24 C 11.215112 8.783586 6.781985 3.878194 2.467306 25 C 9.937813 7.470311 5.432085 2.567982 1.424500 26 H 9.032370 6.610026 4.637971 2.767081 2.184034 27 H 11.369980 9.020626 7.114398 4.750285 3.454536 28 H 13.371798 10.918782 8.886331 5.479000 3.939000 29 H 13.440267 10.926512 8.843938 4.750285 3.454536 30 H 11.530310 9.039327 7.007949 2.767081 2.184034 31 O 9.148010 6.713769 4.800042 1.275000 2.441460 32 H 7.277891 4.801339 2.786603 2.163046 2.893425 33 H 7.277891 4.801339 2.786603 2.163046 2.977374 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 C 2.467306 1.424500 0.000000 24 C 2.849000 2.467306 1.424500 0.000000 25 C 2.467306 2.849000 2.467306 1.424500 0.000000 26 H 3.454536 3.939000 3.454536 2.184034 1.090000 27 H 3.939000 3.454536 2.184034 1.090000 2.184034 28 H 3.454536 2.184034 1.090000 2.184034 3.454536 29 H 2.184034 1.090000 2.184034 3.454536 3.939000 30 H 1.090000 2.184034 3.454536 3.939000 3.454536 31 O 2.892649 4.316192 5.146350 4.906957 3.717006 32 H 4.244695 5.261723 5.263885 4.250054 2.897356 33 H 4.302358 5.351117 5.395655 4.412207 3.056697 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 H 4.355242 2.514500 0.000000 29 H 5.029000 4.355242 2.514500 0.000000 30 H 4.355242 5.029000 4.355242 2.514500 0.000000 31 O 4.033371 5.863663 6.215367 4.976402 2.578783 32 H 2.303825 4.730104 6.276941 6.273740 4.721603 33 H 2.501267 4.911958 6.415094 6.348900 4.736828 31 32 33 31 O 0.000000 32 H 3.172342 0.000000 33 H 3.107365 1.779963 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216874 0.475849 0.128902 2 7 0 -0.102706 -0.275109 0.057011 3 6 0 -1.332618 0.443519 0.066569 4 6 0 -2.395442 -0.501883 -0.009715 5 7 0 -1.822392 -1.804802 -0.066419 6 7 0 -0.405404 -1.664648 -0.025180 7 6 0 -3.857382 -0.017881 -0.018335 8 6 0 -4.146851 1.375224 0.049976 9 6 0 -5.499146 1.822927 0.042003 10 6 0 -6.561970 0.877524 -0.034281 11 6 0 -6.272500 -0.515581 -0.102592 12 6 0 -4.920206 -0.963283 -0.094619 13 1 0 -4.698709 -2.029260 -0.146889 14 1 0 -7.085752 -1.238984 -0.160963 15 1 0 -7.596719 1.220097 -0.040382 16 1 0 -5.720642 2.888904 0.094273 17 1 0 -3.333599 2.098628 0.108347 18 1 0 -1.327444 1.531916 0.125436 19 6 0 2.382304 -0.530463 0.102285 20 6 0 3.834819 -0.024605 0.025423 21 6 0 4.912842 -0.955444 0.000802 22 6 0 6.256419 -0.487526 -0.070295 23 6 0 6.521972 0.911231 -0.116771 24 6 0 5.443950 1.842070 -0.092150 25 6 0 4.100373 1.374152 -0.021053 26 1 0 3.275491 2.086412 -0.002213 27 1 0 5.647146 2.912372 -0.127712 28 1 0 7.550051 1.269273 -0.171173 29 1 0 7.081301 -1.199786 -0.089134 30 1 0 4.709646 -2.025746 0.036364 31 8 0 2.144620 -1.782422 0.143883 32 1 0 1.298686 1.149189 -0.724339 33 1 0 1.256459 1.053286 1.052536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3696900 0.1078452 0.1001023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1288.0106553538 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.08D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.12D-07 NBFU= 616 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) = -857.143278450 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (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 -- -19.13072 -14.41761 -14.38122 -14.34935 -10.29760 Alpha occ. eigenvalues -- -10.26805 -10.22674 -10.22555 -10.22231 -10.21789 Alpha occ. eigenvalues -- -10.21350 -10.21205 -10.21031 -10.20938 -10.20922 Alpha occ. eigenvalues -- -10.19256 -10.19103 -10.18816 -10.18758 -10.18601 Alpha occ. eigenvalues -- -1.04281 -1.02488 -0.89305 -0.87459 -0.85406 Alpha occ. eigenvalues -- -0.79622 -0.79199 -0.76976 -0.75984 -0.74770 Alpha occ. eigenvalues -- -0.73992 -0.65791 -0.63481 -0.62930 -0.62106 Alpha occ. eigenvalues -- -0.59768 -0.58359 -0.56511 -0.53618 -0.53314 Alpha occ. eigenvalues -- -0.51118 -0.50599 -0.49091 -0.47860 -0.47306 Alpha occ. eigenvalues -- -0.46597 -0.45349 -0.44898 -0.43937 -0.43008 Alpha occ. eigenvalues -- -0.42791 -0.42378 -0.41797 -0.40019 -0.38505 Alpha occ. eigenvalues -- -0.37447 -0.37119 -0.36785 -0.36141 -0.35646 Alpha occ. eigenvalues -- -0.32048 -0.30091 -0.29485 -0.28304 -0.27893 Alpha occ. eigenvalues -- -0.27564 -0.26184 -0.25892 -0.23037 Alpha virt. eigenvalues -- -0.09208 -0.04980 -0.04529 -0.04103 -0.02260 Alpha virt. eigenvalues -- -0.02114 -0.00539 -0.00357 0.00530 0.01449 Alpha virt. eigenvalues -- 0.01794 0.02619 0.02738 0.02968 0.03506 Alpha virt. eigenvalues -- 0.04353 0.04531 0.04710 0.05360 0.05752 Alpha virt. eigenvalues -- 0.05767 0.06254 0.06448 0.07067 0.07614 Alpha virt. eigenvalues -- 0.07686 0.08399 0.09054 0.09226 0.09450 Alpha virt. eigenvalues -- 0.10044 0.10173 0.11130 0.11324 0.11512 Alpha virt. eigenvalues -- 0.11835 0.12405 0.12956 0.13082 0.13427 Alpha virt. eigenvalues -- 0.13585 0.13965 0.14079 0.14183 0.14539 Alpha virt. eigenvalues -- 0.15059 0.15163 0.15825 0.15973 0.16206 Alpha virt. eigenvalues -- 0.16478 0.16872 0.16928 0.17193 0.17738 Alpha virt. eigenvalues -- 0.17986 0.18049 0.18494 0.19162 0.19265 Alpha virt. eigenvalues -- 0.19463 0.19594 0.19946 0.20023 0.20291 Alpha virt. eigenvalues -- 0.20691 0.21067 0.21381 0.21638 0.21820 Alpha virt. eigenvalues -- 0.21934 0.22387 0.22707 0.22882 0.22980 Alpha virt. eigenvalues -- 0.23521 0.23944 0.24321 0.24567 0.25043 Alpha virt. eigenvalues -- 0.25406 0.25621 0.25922 0.26636 0.26871 Alpha virt. eigenvalues -- 0.26923 0.27446 0.27893 0.28265 0.28685 Alpha virt. eigenvalues -- 0.28906 0.29317 0.29360 0.30305 0.30851 Alpha virt. eigenvalues -- 0.31305 0.31985 0.32164 0.32711 0.33057 Alpha virt. eigenvalues -- 0.33107 0.34790 0.35306 0.35743 0.35951 Alpha virt. eigenvalues -- 0.37037 0.37135 0.38652 0.39285 0.39689 Alpha virt. eigenvalues -- 0.40875 0.41386 0.42139 0.42626 0.43440 Alpha virt. eigenvalues -- 0.44612 0.44657 0.45246 0.45895 0.47245 Alpha virt. eigenvalues -- 0.47397 0.47557 0.47739 0.48803 0.49329 Alpha virt. eigenvalues -- 0.50024 0.50249 0.50899 0.51082 0.51768 Alpha virt. eigenvalues -- 0.52249 0.52657 0.53260 0.53605 0.54064 Alpha virt. eigenvalues -- 0.54361 0.54772 0.55383 0.55983 0.56463 Alpha virt. eigenvalues -- 0.56986 0.57295 0.58186 0.58700 0.59013 Alpha virt. eigenvalues -- 0.59447 0.59512 0.59837 0.60666 0.60866 Alpha virt. eigenvalues -- 0.61394 0.61595 0.61886 0.62366 0.63204 Alpha virt. eigenvalues -- 0.63370 0.63760 0.64812 0.65662 0.66034 Alpha virt. eigenvalues -- 0.66150 0.66808 0.67263 0.68115 0.68670 Alpha virt. eigenvalues -- 0.69159 0.69552 0.69627 0.70270 0.70370 Alpha virt. eigenvalues -- 0.70817 0.71407 0.71774 0.72232 0.72490 Alpha virt. eigenvalues -- 0.73254 0.74251 0.75296 0.75504 0.77422 Alpha virt. eigenvalues -- 0.77853 0.77964 0.78506 0.78812 0.79059 Alpha virt. eigenvalues -- 0.79567 0.79686 0.80038 0.80128 0.80949 Alpha virt. eigenvalues -- 0.81376 0.81678 0.82169 0.82432 0.82747 Alpha virt. eigenvalues -- 0.84623 0.84948 0.85421 0.85805 0.85853 Alpha virt. eigenvalues -- 0.86164 0.87092 0.87748 0.87945 0.89275 Alpha virt. eigenvalues -- 0.89846 0.90102 0.91313 0.93099 0.94504 Alpha virt. eigenvalues -- 0.95634 0.96161 0.97438 0.97813 0.98445 Alpha virt. eigenvalues -- 0.99822 1.00098 1.00687 1.01490 1.02568 Alpha virt. eigenvalues -- 1.03261 1.04122 1.05369 1.07557 1.08028 Alpha virt. eigenvalues -- 1.09056 1.09586 1.10655 1.11367 1.12038 Alpha virt. eigenvalues -- 1.12567 1.13073 1.14453 1.15062 1.15964 Alpha virt. eigenvalues -- 1.16327 1.17607 1.18700 1.19206 1.19681 Alpha virt. eigenvalues -- 1.20974 1.21788 1.22855 1.23217 1.23777 Alpha virt. eigenvalues -- 1.25013 1.25469 1.26309 1.26555 1.27341 Alpha virt. eigenvalues -- 1.28261 1.29004 1.29252 1.29518 1.30166 Alpha virt. eigenvalues -- 1.30679 1.31405 1.31890 1.32287 1.32984 Alpha virt. eigenvalues -- 1.33451 1.33803 1.34969 1.36044 1.36066 Alpha virt. eigenvalues -- 1.36641 1.39240 1.41607 1.43083 1.43625 Alpha virt. eigenvalues -- 1.44553 1.46110 1.47769 1.48217 1.49153 Alpha virt. eigenvalues -- 1.49453 1.50263 1.51095 1.52043 1.52489 Alpha virt. eigenvalues -- 1.53172 1.53491 1.54762 1.56790 1.57003 Alpha virt. eigenvalues -- 1.58109 1.58517 1.59341 1.59682 1.61431 Alpha virt. eigenvalues -- 1.61933 1.64530 1.65325 1.65782 1.67747 Alpha virt. eigenvalues -- 1.70478 1.70979 1.71300 1.73924 1.74151 Alpha virt. eigenvalues -- 1.75637 1.76237 1.77514 1.79836 1.82927 Alpha virt. eigenvalues -- 1.84140 1.85069 1.85430 1.86526 1.88102 Alpha virt. eigenvalues -- 1.89455 1.92912 1.93543 1.94790 1.96687 Alpha virt. eigenvalues -- 1.97810 1.98161 1.99448 2.02739 2.04895 Alpha virt. eigenvalues -- 2.06535 2.10874 2.12459 2.13557 2.17929 Alpha virt. eigenvalues -- 2.18072 2.18873 2.19753 2.22101 2.24598 Alpha virt. eigenvalues -- 2.27942 2.28798 2.29174 2.30054 2.31894 Alpha virt. eigenvalues -- 2.32465 2.35597 2.37388 2.42634 2.45706 Alpha virt. eigenvalues -- 2.52089 2.55258 2.56285 2.57376 2.59905 Alpha virt. eigenvalues -- 2.60334 2.61619 2.62139 2.62666 2.62961 Alpha virt. eigenvalues -- 2.63540 2.68438 2.70154 2.70943 2.71781 Alpha virt. eigenvalues -- 2.72812 2.73394 2.73928 2.74069 2.75349 Alpha virt. eigenvalues -- 2.75658 2.75989 2.76808 2.80231 2.80294 Alpha virt. eigenvalues -- 2.80436 2.81150 2.82096 2.82354 2.82783 Alpha virt. eigenvalues -- 2.85260 2.88976 2.89823 2.90692 2.91739 Alpha virt. eigenvalues -- 2.93059 2.95643 2.97316 3.01187 3.01290 Alpha virt. eigenvalues -- 3.03546 3.04935 3.05991 3.07144 3.07410 Alpha virt. eigenvalues -- 3.09193 3.10355 3.11043 3.12231 3.14716 Alpha virt. eigenvalues -- 3.14856 3.17293 3.17843 3.18841 3.19525 Alpha virt. eigenvalues -- 3.24835 3.26309 3.27054 3.28553 3.28756 Alpha virt. eigenvalues -- 3.29013 3.29413 3.30036 3.31098 3.32113 Alpha virt. eigenvalues -- 3.32372 3.32599 3.33859 3.34005 3.34393 Alpha virt. eigenvalues -- 3.35901 3.36201 3.37810 3.38474 3.39986 Alpha virt. eigenvalues -- 3.40541 3.40752 3.41658 3.44795 3.45350 Alpha virt. eigenvalues -- 3.47290 3.48790 3.49217 3.49751 3.50580 Alpha virt. eigenvalues -- 3.51601 3.52442 3.53096 3.53525 3.53830 Alpha virt. eigenvalues -- 3.54333 3.55092 3.55776 3.56480 3.57131 Alpha virt. eigenvalues -- 3.57965 3.58583 3.59032 3.59704 3.61577 Alpha virt. eigenvalues -- 3.62346 3.62693 3.63497 3.64954 3.65991 Alpha virt. eigenvalues -- 3.66767 3.68182 3.70478 3.70735 3.71195 Alpha virt. eigenvalues -- 3.71737 3.71855 3.72561 3.73807 3.74124 Alpha virt. eigenvalues -- 3.74803 3.75693 3.77113 3.79033 3.80307 Alpha virt. eigenvalues -- 3.80603 3.83877 3.85200 3.86747 3.87300 Alpha virt. eigenvalues -- 3.88720 3.89684 3.89959 3.90706 3.91525 Alpha virt. eigenvalues -- 3.93403 3.94347 3.95343 3.98521 3.99181 Alpha virt. eigenvalues -- 4.00424 4.01523 4.02646 4.04117 4.05554 Alpha virt. eigenvalues -- 4.08184 4.12352 4.14223 4.15928 4.17568 Alpha virt. eigenvalues -- 4.20726 4.30367 4.35815 4.44963 4.47643 Alpha virt. eigenvalues -- 4.49145 4.54889 4.55337 4.60255 4.66838 Alpha virt. eigenvalues -- 4.68406 4.72977 4.75249 4.77321 4.82818 Alpha virt. eigenvalues -- 4.87149 4.89285 4.94647 4.98991 4.99956 Alpha virt. eigenvalues -- 5.03910 5.07493 5.13424 5.14597 5.15413 Alpha virt. eigenvalues -- 5.17264 5.17656 5.21802 5.23049 5.27591 Alpha virt. eigenvalues -- 5.34163 5.37155 5.43533 5.46327 5.64188 Alpha virt. eigenvalues -- 5.75749 5.93755 6.80394 6.92777 7.02023 Alpha virt. eigenvalues -- 7.26323 7.28060 23.65635 23.68477 23.80570 Alpha virt. eigenvalues -- 23.82457 23.89302 23.91113 23.92463 23.93248 Alpha virt. eigenvalues -- 23.96503 24.00156 24.03651 24.05915 24.07189 Alpha virt. eigenvalues -- 24.07868 24.11691 24.12235 35.47400 35.56513 Alpha virt. eigenvalues -- 35.63697 50.01780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.195605 -0.033675 -3.007000 1.809105 -0.137723 0.154912 2 N -0.033675 6.480392 0.316161 -0.278290 -0.207326 0.363278 3 C -3.007000 0.316161 15.113304 -4.970880 -0.285239 -0.104126 4 C 1.809105 -0.278290 -4.970880 9.715757 0.908704 0.066607 5 N -0.137723 -0.207326 -0.285239 0.908704 7.616012 -0.480582 6 N 0.154912 0.363278 -0.104126 0.066607 -0.480582 7.363423 7 C -0.104480 -0.006317 -0.999640 -0.177544 -0.089598 -0.061292 8 C 0.028632 -0.025407 -1.105443 1.150568 -0.045124 0.051079 9 C -0.111119 -0.012065 -0.418535 -0.236838 0.023181 -0.029994 10 C 0.009835 0.006656 -0.127963 -0.050990 -0.005469 -0.000379 11 C -0.017661 -0.034082 -0.380166 -0.008897 0.048528 -0.080078 12 C 0.038298 0.030454 -0.015851 -0.160491 0.106493 -0.130892 13 H -0.000368 -0.000186 0.020718 0.002967 0.004436 -0.001975 14 H 0.000001 0.000019 0.001235 0.006645 0.000023 0.000024 15 H 0.000004 0.000001 0.000544 0.001219 0.000005 0.000005 16 H -0.000040 -0.000032 0.003301 0.002545 -0.000017 0.000019 17 H -0.001310 0.000607 0.004029 -0.003704 -0.001651 0.000633 18 H 0.039695 -0.049475 0.221442 0.115799 0.013032 -0.004273 19 C -1.525302 0.166253 1.271283 -1.059935 -0.145286 0.185049 20 C -2.070637 0.044430 0.353414 -0.386366 0.020489 -0.054028 21 C -0.814674 0.055084 0.175698 -0.104474 0.009414 -0.025953 22 C -0.159837 -0.009386 -0.019221 0.006635 -0.005322 -0.008536 23 C -0.078404 0.004639 0.015353 -0.006596 0.000609 -0.000468 24 C -0.239867 -0.012238 -0.155165 0.017930 -0.004986 -0.002961 25 C 0.531813 -0.013157 -0.201292 0.067009 -0.036979 0.034702 26 H -0.005512 -0.000023 0.004121 -0.001835 -0.000034 -0.000573 27 H 0.002699 -0.000001 -0.000062 0.000016 -0.000000 0.000000 28 H 0.000290 -0.000001 0.000002 0.000001 0.000000 0.000000 29 H 0.000686 0.000005 0.000005 -0.000000 -0.000000 0.000000 30 H 0.015148 0.000041 -0.000647 0.000301 -0.000254 -0.000772 31 O 0.013973 0.064937 0.055363 -0.048048 0.043233 -0.061255 32 H 0.395913 -0.019047 -0.043154 -0.021766 -0.007538 -0.012433 33 H 0.377587 -0.011792 0.087773 -0.032692 0.004384 -0.009177 7 8 9 10 11 12 1 C -0.104480 0.028632 -0.111119 0.009835 -0.017661 0.038298 2 N -0.006317 -0.025407 -0.012065 0.006656 -0.034082 0.030454 3 C -0.999640 -1.105443 -0.418535 -0.127963 -0.380166 -0.015851 4 C -0.177544 1.150568 -0.236838 -0.050990 -0.008897 -0.160491 5 N -0.089598 -0.045124 0.023181 -0.005469 0.048528 0.106493 6 N -0.061292 0.051079 -0.029994 -0.000379 -0.080078 -0.130892 7 C 7.029115 -0.379564 0.666194 -0.475810 0.267905 -0.379951 8 C -0.379564 9.284418 -1.549809 0.401797 -0.242423 -1.246860 9 C 0.666194 -1.549809 8.359269 -0.011752 0.861802 -1.348239 10 C -0.475810 0.401797 -0.011752 5.351792 0.298798 0.360762 11 C 0.267905 -0.242423 0.861802 0.298798 7.055093 -1.710739 12 C -0.379951 -1.246860 -1.348239 0.360762 -1.710739 9.796784 13 H -0.099558 -0.005796 -0.010137 0.026152 -0.105800 0.508990 14 H 0.020885 -0.013458 0.022493 -0.075254 0.395263 -0.022755 15 H 0.000695 0.017467 -0.063543 0.418124 -0.064144 0.024039 16 H 0.028371 -0.042854 0.383292 -0.056750 0.009592 0.006772 17 H -0.064120 0.426218 -0.079896 0.021534 -0.008568 0.015890 18 H -0.011007 0.027358 0.002295 -0.001408 0.004319 -0.004737 19 C -0.102663 -0.033326 -0.000301 -0.003048 -0.001079 -0.040810 20 C -0.032354 -0.017764 -0.001860 -0.000352 0.000110 -0.001561 21 C -0.003249 -0.001257 -0.000016 -0.000020 -0.000042 -0.000501 22 C 0.000353 0.000243 0.000011 0.000001 -0.000007 -0.000125 23 C -0.000117 -0.000065 0.000000 -0.000001 0.000001 0.000001 24 C -0.001429 -0.002141 -0.000453 0.000009 -0.000008 0.000056 25 C -0.005227 -0.001919 -0.002032 0.000112 -0.000097 -0.000555 26 H -0.000033 0.000024 0.000006 0.000000 -0.000001 -0.000009 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 H 0.000007 0.000000 0.000000 0.000000 -0.000000 0.000000 31 O -0.006594 -0.001877 -0.000250 0.000012 -0.000207 -0.000430 32 H -0.002725 -0.006398 -0.001131 0.000009 -0.000103 0.000485 33 H 0.002789 -0.002974 0.000035 -0.000036 0.000013 0.000781 13 14 15 16 17 18 1 C -0.000368 0.000001 0.000004 -0.000040 -0.001310 0.039695 2 N -0.000186 0.000019 0.000001 -0.000032 0.000607 -0.049475 3 C 0.020718 0.001235 0.000544 0.003301 0.004029 0.221442 4 C 0.002967 0.006645 0.001219 0.002545 -0.003704 0.115799 5 N 0.004436 0.000023 0.000005 -0.000017 -0.001651 0.013032 6 N -0.001975 0.000024 0.000005 0.000019 0.000633 -0.004273 7 C -0.099558 0.020885 0.000695 0.028371 -0.064120 -0.011007 8 C -0.005796 -0.013458 0.017467 -0.042854 0.426218 0.027358 9 C -0.010137 0.022493 -0.063543 0.383292 -0.079896 0.002295 10 C 0.026152 -0.075254 0.418124 -0.056750 0.021534 -0.001408 11 C -0.105800 0.395263 -0.064144 0.009592 -0.008568 0.004319 12 C 0.508990 -0.022755 0.024039 0.006772 0.015890 -0.004737 13 H 0.537978 -0.004348 -0.000331 0.000080 -0.000420 0.000035 14 H -0.004348 0.579058 -0.004732 -0.000373 0.000099 -0.000001 15 H -0.000331 -0.004732 0.583779 -0.004731 -0.000408 -0.000000 16 H 0.000080 -0.000373 -0.004731 0.585193 -0.005307 0.000025 17 H -0.000420 0.000099 -0.000408 -0.005307 0.616637 0.002104 18 H 0.000035 -0.000001 -0.000000 0.000025 0.002104 0.554838 19 C 0.000158 0.000001 0.000001 0.000010 -0.000205 -0.017888 20 C 0.000018 0.000000 0.000000 0.000000 -0.000224 0.003030 21 C 0.000001 0.000000 0.000000 0.000000 -0.000017 0.000479 22 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000006 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000023 24 C -0.000000 0.000000 -0.000000 0.000000 0.000016 -0.000533 25 C -0.000004 0.000000 -0.000000 0.000000 0.000145 -0.004209 26 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000028 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 31 O -0.000003 0.000000 0.000000 -0.000000 0.000003 0.000303 32 H -0.000000 0.000000 -0.000000 0.000000 0.000017 0.001285 33 H 0.000000 0.000000 -0.000000 0.000000 0.000031 0.001257 19 20 21 22 23 24 1 C -1.525302 -2.070637 -0.814674 -0.159837 -0.078404 -0.239867 2 N 0.166253 0.044430 0.055084 -0.009386 0.004639 -0.012238 3 C 1.271283 0.353414 0.175698 -0.019221 0.015353 -0.155165 4 C -1.059935 -0.386366 -0.104474 0.006635 -0.006596 0.017930 5 N -0.145286 0.020489 0.009414 -0.005322 0.000609 -0.004986 6 N 0.185049 -0.054028 -0.025953 -0.008536 -0.000468 -0.002961 7 C -0.102663 -0.032354 -0.003249 0.000353 -0.000117 -0.001429 8 C -0.033326 -0.017764 -0.001257 0.000243 -0.000065 -0.002141 9 C -0.000301 -0.001860 -0.000016 0.000011 0.000000 -0.000453 10 C -0.003048 -0.000352 -0.000020 0.000001 -0.000001 0.000009 11 C -0.001079 0.000110 -0.000042 -0.000007 0.000001 -0.000008 12 C -0.040810 -0.001561 -0.000501 -0.000125 0.000001 0.000056 13 H 0.000158 0.000018 0.000001 -0.000000 0.000000 -0.000000 14 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000205 -0.000224 -0.000017 -0.000000 0.000000 0.000016 18 H -0.017888 0.003030 0.000479 -0.000006 -0.000023 -0.000533 19 C 6.716439 0.269263 -0.567189 -0.032024 -0.140620 -0.106918 20 C 0.269263 7.281940 0.327760 0.274038 -0.432956 0.536739 21 C -0.567189 0.327760 9.603374 -1.441818 0.588814 -1.598914 22 C -0.032024 0.274038 -1.441818 6.651105 0.150708 0.932417 23 C -0.140620 -0.432956 0.588814 0.150708 5.381503 -0.227254 24 C -0.106918 0.536739 -1.598914 0.932417 -0.227254 9.205092 25 C 0.494104 -0.802688 -0.817962 -0.415822 0.501619 -2.143517 26 H 0.005056 -0.083869 0.002393 0.001871 0.017861 -0.067261 27 H 0.003851 0.024196 0.003641 0.010042 -0.057480 0.386378 28 H 0.001612 0.003448 0.016825 -0.059860 0.415347 -0.053298 29 H 0.004858 0.023367 -0.038102 0.408314 -0.072922 0.019190 30 H 0.012412 -0.077031 0.441741 -0.079658 0.022857 -0.004625 31 O 0.539156 -0.195542 -0.048576 0.040933 -0.007778 -0.012227 32 H -0.038557 0.041248 0.005037 0.001915 -0.000145 0.022108 33 H -0.047596 -0.003788 0.005016 -0.004004 0.002107 -0.016233 25 26 27 28 29 30 1 C 0.531813 -0.005512 0.002699 0.000290 0.000686 0.015148 2 N -0.013157 -0.000023 -0.000001 -0.000001 0.000005 0.000041 3 C -0.201292 0.004121 -0.000062 0.000002 0.000005 -0.000647 4 C 0.067009 -0.001835 0.000016 0.000001 -0.000000 0.000301 5 N -0.036979 -0.000034 -0.000000 0.000000 -0.000000 -0.000254 6 N 0.034702 -0.000573 0.000000 0.000000 0.000000 -0.000772 7 C -0.005227 -0.000033 -0.000000 0.000000 0.000000 0.000007 8 C -0.001919 0.000024 0.000000 -0.000000 -0.000000 0.000000 9 C -0.002032 0.000006 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000112 0.000000 0.000000 0.000000 -0.000000 0.000000 11 C -0.000097 -0.000001 0.000000 0.000000 0.000000 -0.000000 12 C -0.000555 -0.000009 0.000000 0.000000 0.000000 0.000000 13 H -0.000004 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000145 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.004209 0.000028 0.000000 -0.000000 -0.000000 0.000000 19 C 0.494104 0.005056 0.003851 0.001612 0.004858 0.012412 20 C -0.802688 -0.083869 0.024196 0.003448 0.023367 -0.077031 21 C -0.817962 0.002393 0.003641 0.016825 -0.038102 0.441741 22 C -0.415822 0.001871 0.010042 -0.059860 0.408314 -0.079658 23 C 0.501619 0.017861 -0.057480 0.415347 -0.072922 0.022857 24 C -2.143517 -0.067261 0.386378 -0.053298 0.019190 -0.004625 25 C 9.173045 0.444176 -0.037422 0.012179 -0.007687 0.008023 26 H 0.444176 0.589036 -0.004665 -0.000361 0.000089 -0.000302 27 H -0.037422 -0.004665 0.574353 -0.004582 -0.000332 0.000078 28 H 0.012179 -0.000361 -0.004582 0.570452 -0.004535 -0.000289 29 H -0.007687 0.000089 -0.000332 -0.004535 0.567263 -0.004292 30 H 0.008023 -0.000302 0.000078 -0.000289 -0.004292 0.520170 31 O -0.101719 0.000184 0.000013 0.000007 0.000082 0.007515 32 H 0.006888 0.000624 -0.000011 -0.000000 -0.000001 0.000018 33 H -0.013174 -0.000703 -0.000001 0.000000 -0.000001 -0.000008 31 32 33 1 C 0.013973 0.395913 0.377587 2 N 0.064937 -0.019047 -0.011792 3 C 0.055363 -0.043154 0.087773 4 C -0.048048 -0.021766 -0.032692 5 N 0.043233 -0.007538 0.004384 6 N -0.061255 -0.012433 -0.009177 7 C -0.006594 -0.002725 0.002789 8 C -0.001877 -0.006398 -0.002974 9 C -0.000250 -0.001131 0.000035 10 C 0.000012 0.000009 -0.000036 11 C -0.000207 -0.000103 0.000013 12 C -0.000430 0.000485 0.000781 13 H -0.000003 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 17 H 0.000003 0.000017 0.000031 18 H 0.000303 0.001285 0.001257 19 C 0.539156 -0.038557 -0.047596 20 C -0.195542 0.041248 -0.003788 21 C -0.048576 0.005037 0.005016 22 C 0.040933 0.001915 -0.004004 23 C -0.007778 -0.000145 0.002107 24 C -0.012227 0.022108 -0.016233 25 C -0.101719 0.006888 -0.013174 26 H 0.000184 0.000624 -0.000703 27 H 0.000013 -0.000011 -0.000001 28 H 0.000007 -0.000000 0.000000 29 H 0.000082 -0.000001 -0.000001 30 H 0.007515 0.000018 -0.000008 31 O 8.050411 0.004691 -0.002691 32 H 0.004691 0.549943 -0.047188 33 H -0.002691 -0.047188 0.531829 Mulliken charges: 1 1 C -0.306585 2 N 0.179543 3 C 0.190638 4 C -0.322461 5 N -0.345412 6 N -0.149984 7 C 0.986958 8 C -0.663344 9 C -0.440606 10 C -0.086362 11 C -0.287322 12 C 0.174701 13 H 0.127390 14 H 0.095176 15 H 0.092007 16 H 0.090906 17 H 0.077868 18 H 0.106237 19 C 0.193245 20 C 0.957527 21 C 0.227489 22 C -0.242960 23 C -0.076588 24 C -0.469905 25 C -0.668352 26 H 0.099713 27 H 0.099288 28 H 0.102762 29 H 0.104012 30 H 0.139567 31 O -0.333621 32 H 0.170018 33 H 0.178457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041890 2 N 0.179543 3 C 0.296875 4 C -0.322461 5 N -0.345412 6 N -0.149984 7 C 0.986958 8 C -0.585476 9 C -0.349700 10 C 0.005645 11 C -0.192146 12 C 0.302091 19 C 0.193245 20 C 0.957527 21 C 0.367056 22 C -0.138948 23 C 0.026174 24 C -0.370617 25 C -0.568639 31 O -0.333621 Electronic spatial extent (au): = 9966.4990 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3956 Y= 6.7834 Z= 0.1239 Tot= 7.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3946 YY= -117.3954 ZZ= -123.4662 XY= 2.1627 XZ= -0.5802 YZ= 0.5966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.0241 YY= -8.9767 ZZ= -15.0475 XY= 2.1627 XZ= -0.5802 YZ= 0.5966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 101.7953 YYY= 33.6871 ZZZ= 2.2275 XYY= 8.3803 XXY= 12.2825 XXZ= -8.1008 XZZ= 9.7972 YZZ= -6.0031 YYZ= 0.1053 XYZ= -2.6381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10675.2097 YYYY= -1105.9801 ZZZZ= -153.6409 XXXY= 34.8367 XXXZ= -22.6691 YYYX= -11.7329 YYYZ= 0.9632 ZZZX= 3.8596 ZZZY= -0.4381 XXYY= -2099.0672 XXZZ= -2425.5535 YYZZ= -227.5005 XXYZ= 5.2126 YYXZ= -6.9381 ZZXY= -2.2178 N-N= 1.288010655354D+03 E-N=-4.568639921460D+03 KE= 8.514457574488D+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 -0.032489027 0.000976911 0.027169226 2 7 0.039087399 -0.000251349 0.053810291 3 6 -0.047444866 -0.000054793 0.002157356 4 6 0.001680396 -0.000004198 -0.036727540 5 7 0.025700206 0.000325539 -0.076701530 6 7 0.051581925 0.000533571 0.040565751 7 6 -0.023853604 -0.000054020 0.001231816 8 6 0.000677240 -0.000004776 0.024832513 9 6 -0.025109024 0.000008500 0.005840687 10 6 -0.017141072 0.000002330 -0.014220488 11 6 0.005072934 0.000002113 -0.025247511 12 6 0.024007244 -0.000013514 -0.001282723 13 1 0.004699457 -0.000004425 -0.003011601 14 1 0.000789478 -0.000001716 -0.004946764 15 1 -0.003543048 -0.000000504 -0.003380184 16 1 -0.004849800 -0.000001619 0.001159852 17 1 0.000937054 -0.000002924 0.007192796 18 1 -0.008443946 -0.000012617 0.004882979 19 6 -0.072759446 -0.005641055 0.028920305 20 6 0.009191551 -0.000044742 0.004428187 21 6 0.010323835 0.002070235 -0.018755351 22 6 0.023646957 -0.000297685 0.011581604 23 6 0.005698481 -0.002097121 0.023384771 24 6 -0.016093865 -0.002252524 0.015344845 25 6 -0.021697040 0.000696327 -0.013869346 26 1 -0.004359820 0.000213784 -0.003908817 27 1 -0.003787089 -0.000458708 0.003316366 28 1 0.001187982 -0.000406717 0.004801658 29 1 0.004791952 -0.000033507 0.002211707 30 1 0.006147978 0.000378841 -0.001672243 31 8 0.063704004 0.006922847 -0.064806433 32 1 0.001419252 0.000655979 0.003304151 33 1 0.001226320 -0.001148462 0.002393668 ------------------------------------------------------------------- Cartesian Forces: Max 0.076701530 RMS 0.020638353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090770338 RMS 0.016030878 Search for a local minimum. Step number 1 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00671 0.00941 0.01151 0.01295 0.01295 Eigenvalues --- 0.01512 0.01608 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.05085 0.06356 Eigenvalues --- 0.09243 0.12847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22019 0.23483 0.23483 Eigenvalues --- 0.23748 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38376 0.38396 0.38396 0.38418 0.38584 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-9.03402972D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.09781775 RMS(Int)= 0.00172326 Iteration 2 RMS(Cart)= 0.00586722 RMS(Int)= 0.00014690 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00014689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02384 0.00000 -0.04100 -0.04100 2.83138 R2 2.91018 -0.00264 0.00000 -0.00477 -0.00477 2.90541 R3 2.05980 0.00010 0.00000 0.00016 0.00016 2.05996 R4 2.05980 0.00072 0.00000 0.00111 0.00111 2.06091 R5 2.69191 -0.05584 0.00000 -0.07337 -0.07346 2.61846 R6 2.69191 -0.04433 0.00000 -0.05939 -0.05940 2.63251 R7 2.69191 -0.04932 0.00000 -0.06479 -0.06484 2.62708 R8 2.05980 -0.00975 0.00000 -0.01507 -0.01507 2.04473 R9 2.69191 -0.05088 0.00000 -0.06829 -0.06823 2.62368 R10 2.91018 -0.03639 0.00000 -0.06565 -0.06565 2.84453 R11 2.69191 -0.08162 0.00000 -0.11005 -0.10997 2.58195 R12 2.69191 -0.02354 0.00000 -0.03120 -0.03121 2.66071 R13 2.69191 -0.02519 0.00000 -0.03341 -0.03342 2.65849 R14 2.69191 -0.03075 0.00000 -0.04098 -0.04098 2.65094 R15 2.05980 -0.00684 0.00000 -0.01057 -0.01057 2.04923 R16 2.69191 -0.02865 0.00000 -0.03835 -0.03835 2.65357 R17 2.05980 -0.00497 0.00000 -0.00768 -0.00768 2.05212 R18 2.69191 -0.02971 0.00000 -0.03978 -0.03977 2.65214 R19 2.05980 -0.00489 0.00000 -0.00756 -0.00756 2.05224 R20 2.69191 -0.02982 0.00000 -0.03977 -0.03977 2.65215 R21 2.05980 -0.00500 0.00000 -0.00773 -0.00773 2.05207 R22 2.05980 -0.00540 0.00000 -0.00834 -0.00834 2.05146 R23 2.91018 -0.02927 0.00000 -0.05280 -0.05280 2.85738 R24 2.40940 -0.09077 0.00000 -0.07349 -0.07349 2.33591 R25 2.69191 -0.02674 0.00000 -0.03553 -0.03553 2.65638 R26 2.69191 -0.02205 0.00000 -0.02919 -0.02920 2.66271 R27 2.69191 -0.03210 0.00000 -0.04288 -0.04287 2.64904 R28 2.05980 -0.00578 0.00000 -0.00893 -0.00893 2.05088 R29 2.69191 -0.02672 0.00000 -0.03582 -0.03581 2.65610 R30 2.05980 -0.00526 0.00000 -0.00812 -0.00812 2.05168 R31 2.69191 -0.02928 0.00000 -0.03914 -0.03914 2.65278 R32 2.05980 -0.00496 0.00000 -0.00766 -0.00766 2.05215 R33 2.69191 -0.03059 0.00000 -0.04070 -0.04070 2.65121 R34 2.05980 -0.00505 0.00000 -0.00781 -0.00781 2.05199 R35 2.05980 -0.00541 0.00000 -0.00836 -0.00836 2.05144 A1 1.91063 0.04682 0.00000 0.10561 0.10574 2.01637 A2 1.91063 -0.01609 0.00000 -0.03718 -0.03772 1.87292 A3 1.91063 -0.01435 0.00000 -0.03148 -0.03198 1.87866 A4 1.91063 -0.01034 0.00000 -0.01680 -0.01649 1.89415 A5 1.91063 -0.01171 0.00000 -0.02072 -0.02058 1.89005 A6 1.91063 0.00567 0.00000 0.00057 -0.00057 1.91006 A7 2.09440 -0.00638 0.00000 -0.01360 -0.01355 2.08084 A8 2.30383 -0.00568 0.00000 -0.01222 -0.01217 2.29166 A9 1.88496 0.01206 0.00000 0.02582 0.02572 1.91068 A10 1.88496 -0.01329 0.00000 -0.02509 -0.02522 1.85973 A11 2.09440 0.00665 0.00000 0.01256 0.01263 2.10703 A12 2.30383 0.00664 0.00000 0.01253 0.01259 2.31643 A13 1.88496 -0.00070 0.00000 0.00004 0.00004 1.88499 A14 2.09440 0.03136 0.00000 0.06171 0.06171 2.15611 A15 2.30383 -0.03066 0.00000 -0.06175 -0.06175 2.24209 A16 1.88496 0.01217 0.00000 0.02174 0.02191 1.90686 A17 1.88496 -0.01024 0.00000 -0.02252 -0.02244 1.86251 A18 2.09440 0.00856 0.00000 0.01684 0.01685 2.11125 A19 2.09440 -0.00444 0.00000 -0.00904 -0.00904 2.08536 A20 2.09440 -0.00412 0.00000 -0.00780 -0.00781 2.08658 A21 2.09440 0.00076 0.00000 0.00184 0.00183 2.09623 A22 2.09440 0.00211 0.00000 0.00580 0.00581 2.10020 A23 2.09440 -0.00286 0.00000 -0.00764 -0.00764 2.08676 A24 2.09440 0.00173 0.00000 0.00340 0.00340 2.09780 A25 2.09440 -0.00127 0.00000 -0.00280 -0.00280 2.09159 A26 2.09440 -0.00046 0.00000 -0.00060 -0.00060 2.09380 A27 2.09440 -0.00103 0.00000 -0.00294 -0.00293 2.09147 A28 2.09440 0.00037 0.00000 0.00108 0.00107 2.09547 A29 2.09440 0.00066 0.00000 0.00186 0.00186 2.09625 A30 2.09440 0.00087 0.00000 0.00146 0.00147 2.09586 A31 2.09440 -0.00017 0.00000 -0.00002 -0.00002 2.09438 A32 2.09440 -0.00070 0.00000 -0.00144 -0.00145 2.09295 A33 2.09440 0.00180 0.00000 0.00404 0.00404 2.09843 A34 2.09440 -0.00235 0.00000 -0.00596 -0.00595 2.08844 A35 2.09440 0.00056 0.00000 0.00191 0.00192 2.09631 A36 2.09440 -0.01439 0.00000 -0.02864 -0.02864 2.06575 A37 2.09440 0.01683 0.00000 0.03350 0.03349 2.12789 A38 2.09440 -0.00244 0.00000 -0.00486 -0.00487 2.08953 A39 2.09440 -0.00777 0.00000 -0.01570 -0.01570 2.07870 A40 2.09440 0.00888 0.00000 0.01745 0.01746 2.11185 A41 2.09440 -0.00111 0.00000 -0.00175 -0.00176 2.09264 A42 2.09440 -0.00064 0.00000 -0.00138 -0.00138 2.09302 A43 2.09440 -0.00247 0.00000 -0.00688 -0.00688 2.08752 A44 2.09440 0.00312 0.00000 0.00825 0.00825 2.10265 A45 2.09440 0.00124 0.00000 0.00219 0.00221 2.09660 A46 2.09440 -0.00112 0.00000 -0.00246 -0.00247 2.09193 A47 2.09440 -0.00011 0.00000 0.00027 0.00026 2.09465 A48 2.09440 0.00103 0.00000 0.00170 0.00171 2.09611 A49 2.09440 -0.00023 0.00000 -0.00007 -0.00007 2.09432 A50 2.09440 -0.00081 0.00000 -0.00163 -0.00164 2.09276 A51 2.09440 -0.00102 0.00000 -0.00232 -0.00232 2.09208 A52 2.09440 0.00059 0.00000 0.00136 0.00136 2.09575 A53 2.09440 0.00044 0.00000 0.00096 0.00096 2.09535 A54 2.09440 0.00051 0.00000 0.00155 0.00154 2.09593 A55 2.09440 0.00206 0.00000 0.00547 0.00548 2.09987 A56 2.09440 -0.00256 0.00000 -0.00703 -0.00702 2.08738 D1 3.14159 -0.00035 0.00000 -0.00157 -0.00146 3.14013 D2 0.00000 -0.00066 0.00000 -0.00370 -0.00358 -0.00358 D3 -1.04720 0.00580 0.00000 0.01976 0.01908 -1.02812 D4 2.09440 0.00550 0.00000 0.01763 0.01696 2.11136 D5 1.04720 -0.00589 0.00000 -0.02159 -0.02103 1.02617 D6 -2.09440 -0.00620 0.00000 -0.02372 -0.02314 -2.11754 D7 3.03760 -0.00048 0.00000 -0.00188 -0.00178 3.03582 D8 -0.10399 -0.00129 0.00000 -0.00784 -0.00779 -0.11178 D9 0.94321 -0.00311 0.00000 -0.01073 -0.01083 0.93238 D10 -2.19839 -0.00393 0.00000 -0.01668 -0.01683 -2.21522 D11 -1.15119 0.00344 0.00000 0.01155 0.01162 -1.13957 D12 1.99040 0.00263 0.00000 0.00560 0.00561 1.99602 D13 3.14159 -0.00020 0.00000 -0.00135 -0.00136 3.14023 D14 0.00000 -0.00021 0.00000 -0.00142 -0.00143 -0.00143 D15 -0.00000 0.00004 0.00000 0.00032 0.00032 0.00032 D16 3.14159 0.00003 0.00000 0.00024 0.00025 -3.14134 D17 3.14159 0.00030 0.00000 0.00202 0.00203 -3.13957 D18 0.00000 0.00002 0.00000 0.00008 0.00007 0.00007 D19 -0.00000 -0.00009 0.00000 -0.00059 -0.00059 -0.00059 D20 3.14159 -0.00007 0.00000 -0.00044 -0.00043 3.14117 D21 3.14159 -0.00007 0.00000 -0.00050 -0.00051 3.14109 D22 -0.00000 -0.00005 0.00000 -0.00035 -0.00034 -0.00034 D23 0.00000 0.00010 0.00000 0.00064 0.00065 0.00065 D24 3.14159 0.00007 0.00000 0.00046 0.00048 -3.14112 D25 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00005 D26 3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14155 D27 3.14159 0.00002 0.00000 0.00014 0.00014 -3.14145 D28 -0.00000 0.00002 0.00000 0.00016 0.00016 0.00016 D29 -0.00000 -0.00007 0.00000 -0.00045 -0.00044 -0.00044 D30 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D31 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D32 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D33 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D34 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D35 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D36 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D37 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D38 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D39 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D40 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D41 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D42 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D43 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D44 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D47 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D48 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D50 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D51 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D52 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00042 0.00000 -0.00306 -0.00302 3.13857 D55 -0.00000 -0.00033 0.00000 -0.00244 -0.00240 -0.00240 D56 -0.00000 0.00039 0.00000 0.00289 0.00285 0.00285 D57 3.14159 0.00049 0.00000 0.00351 0.00347 -3.13812 D58 -3.14159 0.00005 0.00000 0.00035 0.00035 -3.14124 D59 0.00000 0.00007 0.00000 0.00047 0.00047 0.00047 D60 0.00000 -0.00004 0.00000 -0.00027 -0.00027 -0.00027 D61 3.14159 -0.00002 0.00000 -0.00015 -0.00015 3.14144 D62 3.14159 -0.00011 0.00000 -0.00071 -0.00072 3.14087 D63 -0.00000 -0.00005 0.00000 -0.00033 -0.00033 -0.00033 D64 -0.00000 -0.00002 0.00000 -0.00009 -0.00009 -0.00009 D65 3.14159 0.00005 0.00000 0.00030 0.00030 -3.14129 D66 -0.00000 0.00005 0.00000 0.00034 0.00034 0.00034 D67 3.14159 0.00003 0.00000 0.00022 0.00022 -3.14138 D68 3.14159 0.00003 0.00000 0.00022 0.00022 -3.14138 D69 0.00000 0.00001 0.00000 0.00010 0.00009 0.00009 D70 -0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 D71 3.14159 -0.00001 0.00000 -0.00008 -0.00008 3.14151 D72 3.14159 0.00001 0.00000 0.00008 0.00007 -3.14152 D73 -0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D74 0.00000 -0.00005 0.00000 -0.00031 -0.00031 -0.00031 D75 -3.14159 -0.00001 0.00000 -0.00008 -0.00008 3.14152 D76 -3.14159 -0.00004 0.00000 -0.00027 -0.00027 3.14132 D77 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D78 -0.00000 0.00006 0.00000 0.00038 0.00038 0.00038 D79 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D80 3.14159 0.00002 0.00000 0.00014 0.00014 -3.14145 D81 -0.00000 -0.00004 0.00000 -0.00024 -0.00024 -0.00024 Item Value Threshold Converged? Maximum Force 0.090770 0.000450 NO RMS Force 0.016031 0.000300 NO Maximum Displacement 0.326934 0.001800 NO RMS Displacement 0.099125 0.001200 NO Predicted change in Energy=-4.463472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148094 -0.001291 0.093372 2 7 0 -0.044523 -0.001350 1.588091 3 6 0 1.208616 -0.000311 2.179367 4 6 0 0.998218 0.001179 3.553543 5 7 0 -0.371935 0.001803 3.777846 6 7 0 -1.024977 -0.000097 2.577708 7 6 0 2.112606 0.002119 4.565447 8 6 0 3.460540 0.001451 4.158637 9 6 0 4.484807 0.002371 5.117160 10 6 0 4.171175 0.003938 6.485895 11 6 0 2.828519 0.004577 6.894497 12 6 0 1.801924 0.003667 5.937527 13 1 0 0.763224 0.004158 6.253117 14 1 0 2.582902 0.005775 7.952264 15 1 0 4.965847 0.004640 7.226089 16 1 0 5.522961 0.001856 4.798581 17 1 0 3.714402 0.000235 3.104365 18 1 0 2.105479 -0.000795 1.574046 19 6 0 -1.577937 -0.004518 -0.471758 20 6 0 -1.759854 0.135837 -1.966258 21 6 0 -3.060229 0.131136 -2.500098 22 6 0 -3.248751 0.259710 -3.883213 23 6 0 -2.140149 0.392871 -4.736934 24 6 0 -0.840183 0.397598 -4.207132 25 6 0 -0.649304 0.269477 -2.823133 26 1 0 0.357884 0.273673 -2.418133 27 1 0 0.016044 0.500420 -4.866989 28 1 0 -2.288639 0.492256 -5.808082 29 1 0 -4.253561 0.256154 -4.294424 30 1 0 -3.912171 0.027785 -1.835765 31 8 0 -2.568714 -0.124016 0.257659 32 1 0 0.364871 0.890389 -0.267263 33 1 0 0.367020 -0.889747 -0.273618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.498304 0.000000 3 C 2.488381 1.385628 0.000000 4 C 3.645110 2.224931 1.390191 0.000000 5 N 3.691268 2.214099 2.247950 1.388392 0.000000 6 N 2.634550 1.393066 2.268835 2.246236 1.366308 7 C 5.011012 3.676665 2.551584 1.505261 2.606388 8 C 5.435866 4.346629 2.998113 2.535581 3.851346 9 C 6.833904 5.741879 4.400462 3.821152 5.038026 10 C 7.714951 6.462246 5.227137 4.320457 5.288987 11 C 7.423986 6.034265 4.985636 3.809460 4.467262 12 C 6.160905 4.725144 3.804707 2.515815 3.064293 13 H 6.226796 4.734443 4.098028 2.709784 2.723153 14 H 8.319890 6.885209 5.934226 4.675466 5.114376 15 H 8.776565 7.542603 6.291758 5.406448 6.354708 16 H 7.368845 6.426829 5.047164 4.692911 5.982616 17 H 4.897444 4.053222 2.671064 2.753074 4.141464 18 H 2.696477 2.150048 1.082025 2.268136 3.315768 19 C 1.537476 2.567946 3.846213 4.779086 4.417422 20 C 2.618902 3.948998 5.100643 6.171978 5.910923 21 C 3.901813 5.081862 6.335432 7.289338 6.830536 22 C 5.049298 6.345896 7.529316 8.567901 8.187454 23 C 5.239799 6.674803 7.694416 8.873262 8.705227 24 C 4.374063 5.863177 6.718874 7.985295 8.008481 25 C 2.971620 4.460718 5.343188 6.591533 6.612224 26 H 2.576679 4.035765 4.683569 6.012087 6.244734 27 H 4.988370 6.474836 7.164084 8.492307 8.667890 28 H 6.297037 7.744874 8.733427 9.934013 9.787967 29 H 6.014473 7.237838 8.474144 9.446523 8.960650 30 H 4.229739 5.165495 6.507268 7.290904 6.636759 31 O 2.429290 2.855982 4.239869 4.858141 4.151311 32 H 1.090084 2.098843 2.737015 3.973712 4.206587 33 H 1.090587 2.103468 2.741627 3.979865 4.213701 6 7 8 9 10 6 N 0.000000 7 C 3.714234 0.000000 8 C 4.755965 1.407985 0.000000 9 C 6.066840 2.435513 1.402815 0.000000 10 C 6.501841 2.815285 2.433338 1.404208 0.000000 11 C 5.786546 2.436598 2.807915 2.429449 1.403454 12 C 4.390873 1.406815 2.432172 2.805506 2.431884 13 H 4.087336 2.160801 3.415020 3.891089 3.415891 14 H 6.473227 3.419315 3.893824 3.413952 2.161679 15 H 7.582707 3.901283 3.416902 2.163096 1.085998 16 H 6.914316 3.418314 2.159423 1.085936 2.162026 17 H 4.768551 2.168067 1.084407 2.155197 3.412243 18 H 3.287414 2.991412 2.918272 4.267889 5.328544 19 C 3.099198 6.244485 6.843015 8.245782 9.025591 20 C 4.605014 7.594538 8.048908 9.443963 10.326345 21 C 5.472073 8.757671 9.320730 10.722256 11.535053 22 C 6.837848 10.009513 10.476289 11.869324 12.753004 23 C 7.409590 10.235864 10.519131 11.880476 12.881613 24 C 6.798997 9.264637 9.414841 10.744959 11.815646 25 C 5.420598 7.892449 8.106033 9.459318 10.486445 26 H 5.190923 7.205774 7.276983 8.595681 9.689977 27 H 7.533774 9.675471 9.673441 10.949938 12.099569 28 H 8.494747 11.279242 11.516485 12.863921 13.896384 29 H 7.597080 10.912834 11.446680 12.845287 13.684117 30 H 5.274032 8.790570 9.502128 10.901975 11.601340 31 O 2.789464 6.362995 7.182290 8.566381 9.177876 32 H 3.289150 5.215237 5.473753 6.837724 7.802492 33 H 3.295329 5.221020 5.478046 6.841969 7.807771 11 12 13 14 15 11 C 0.000000 12 C 1.403456 0.000000 13 H 2.162593 1.085585 0.000000 14 H 1.085909 2.160809 2.489644 0.000000 15 H 2.162897 3.416255 4.313781 2.491136 0.000000 16 H 3.413633 3.891441 4.977024 4.311575 2.490618 17 H 3.892289 3.418244 4.315565 4.978197 4.307522 18 H 5.369359 4.374030 4.867790 6.396065 6.334614 19 C 8.583627 7.245858 7.120748 9.395575 10.103368 20 C 9.979148 8.670269 8.598918 10.828367 11.390852 21 C 11.088363 9.739112 9.552680 11.879078 12.610813 22 C 12.375675 11.046348 10.904422 13.196634 13.818873 23 C 12.654194 11.385760 11.373737 13.545213 13.919764 24 C 11.698718 10.490472 10.589736 12.638114 12.828988 25 C 10.324619 9.101007 9.189339 11.252816 11.514639 26 H 9.638544 8.483820 8.684901 10.609788 10.691899 27 H 12.103241 10.962377 11.156223 13.083068 13.076272 28 H 13.703235 12.447118 12.450888 14.605330 14.924977 29 H 13.244286 11.892244 11.682562 14.027875 14.757472 30 H 11.029729 9.647567 9.342906 11.746998 12.686093 31 O 8.555366 7.167962 6.860303 9.260828 10.263780 32 H 7.625289 6.430460 6.592378 8.559371 8.837639 33 H 7.631557 6.437038 6.599569 8.566051 8.842779 16 17 18 19 20 16 H 0.000000 17 H 2.478156 0.000000 18 H 4.698598 2.220475 0.000000 19 C 8.843035 6.387294 4.213416 0.000000 20 C 9.940845 7.463048 5.243398 1.512059 0.000000 21 C 11.267590 8.793336 6.580318 2.515900 1.405696 22 C 12.344349 9.868083 7.649660 3.807815 2.430405 23 C 12.239370 9.793666 7.616350 4.320385 2.808440 24 C 11.033996 8.623231 6.500588 3.828706 2.436355 25 C 9.811167 7.365436 5.195869 2.542911 1.409048 26 H 8.878787 6.468304 4.366567 2.759197 2.169794 27 H 11.135437 8.801734 6.789984 4.702530 3.420669 28 H 13.181915 10.756871 8.605067 5.406314 3.894387 29 H 13.353943 10.876397 8.656925 4.673295 3.413709 30 H 11.534164 9.086818 6.916628 2.703740 2.158975 31 O 9.279603 6.899037 4.857585 1.236111 2.380669 32 H 7.284103 4.835246 2.685953 2.148762 2.823188 33 H 7.287379 4.838161 2.688185 2.146100 2.905245 21 22 23 24 25 21 C 0.000000 22 C 1.401812 0.000000 23 C 2.432794 1.405550 0.000000 24 C 2.813107 2.434160 1.403789 0.000000 25 C 2.436401 2.807310 2.429090 1.402962 0.000000 26 H 3.422065 3.892874 3.410457 2.156673 1.085574 27 H 3.898974 3.418280 2.162787 1.085867 2.161798 28 H 3.415921 2.163565 1.085948 2.161024 3.412765 29 H 2.158536 1.085703 2.163566 3.417423 3.893012 30 H 1.085277 2.164707 3.419084 3.898366 3.417545 31 O 2.812812 4.213848 5.039524 4.816042 3.651062 32 H 4.158524 5.150836 5.147874 4.149405 2.818963 33 H 4.212535 5.236814 5.277518 4.311279 2.979386 26 27 28 29 30 26 H 0.000000 27 H 2.482975 0.000000 28 H 4.306230 2.489434 0.000000 29 H 4.978574 4.314745 2.491550 0.000000 30 H 4.316594 4.984233 4.316351 2.492730 0.000000 31 O 3.985348 5.773466 6.103396 4.868747 2.492057 32 H 2.237549 4.629388 6.156321 6.160373 4.636526 33 H 2.439790 4.811944 6.292277 6.231352 4.646897 31 32 33 31 O 0.000000 32 H 3.148092 0.000000 33 H 3.080120 1.780149 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207655 0.309259 0.121556 2 7 0 -0.137290 -0.347341 0.051477 3 6 0 -1.276721 0.440881 0.070657 4 6 0 -2.360019 -0.426875 -0.007405 5 7 0 -1.867449 -1.723275 -0.073380 6 7 0 -0.502041 -1.688846 -0.037717 7 6 0 -3.793798 0.031426 -0.014506 8 6 0 -4.117352 1.399720 0.059698 9 6 0 -5.459792 1.806758 0.051701 10 6 0 -6.486650 0.852479 -0.030252 11 6 0 -6.167292 -0.512148 -0.104307 12 6 0 -4.825028 -0.921974 -0.096489 13 1 0 -4.577525 -1.977416 -0.153751 14 1 0 -6.959230 -1.252423 -0.167755 15 1 0 -7.525173 1.170009 -0.036271 16 1 0 -5.704436 2.863219 0.109114 17 1 0 -3.332568 2.145377 0.123317 18 1 0 -1.202509 1.518337 0.136689 19 6 0 2.412965 -0.644901 0.096270 20 6 0 3.800233 -0.047845 0.023226 21 6 0 4.913562 -0.905789 0.002979 22 6 0 6.207510 -0.370740 -0.064102 23 6 0 6.393601 1.021655 -0.110729 24 6 0 5.283969 1.881264 -0.090324 25 6 0 3.988086 1.347838 -0.023647 26 1 0 3.133119 2.016612 -0.008098 27 1 0 5.428118 2.956920 -0.126289 28 1 0 7.396937 1.433858 -0.162590 29 1 0 7.066674 -1.034321 -0.079887 30 1 0 4.763383 -1.980007 0.039419 31 8 0 2.275680 -1.872582 0.140098 32 1 0 1.283253 0.985441 -0.730117 33 1 0 1.246403 0.885237 1.046828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3665723 0.1105264 0.1023896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1304.4877157618 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.25D-06 NBF= 618 NBsUse= 615 1.00D-06 EigRej= 9.01D-07 NBFU= 615 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003055 -0.000133 -0.001740 Ang= -0.40 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) = -857.188298030 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0053 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 -0.018656487 0.001318632 0.018189914 2 7 0.019198205 -0.000566371 0.021626430 3 6 -0.027237476 -0.000111262 -0.002415262 4 6 0.005972540 -0.000010899 -0.013424086 5 7 0.002567514 0.000097172 -0.045778811 6 7 0.037763964 0.000319424 0.021246432 7 6 -0.020354257 -0.000010035 -0.000788040 8 6 0.000341653 0.000008772 0.012148274 9 6 -0.010364452 0.000013276 0.001740131 10 6 -0.006320065 -0.000001993 -0.005455876 11 6 0.001855072 -0.000015228 -0.010864866 12 6 0.010854608 0.000001828 0.002174280 13 1 0.001787989 -0.000007243 -0.001788781 14 1 0.000189340 -0.000003580 -0.001869971 15 1 -0.001293486 -0.000001944 -0.001396937 16 1 -0.001815325 -0.000000447 0.000293617 17 1 0.000500678 -0.000001876 0.001869596 18 1 -0.003117132 -0.000026516 0.003062233 19 6 -0.039970160 -0.003252155 0.016749052 20 6 0.010508545 0.000172028 0.003534844 21 6 0.003020679 0.000952338 -0.009712173 22 6 0.009597209 -0.000096059 0.005488158 23 6 0.001707648 -0.000870090 0.009449308 24 6 -0.006626762 -0.001004232 0.005994925 25 6 -0.009818501 0.000302786 -0.007678087 26 1 -0.001748874 0.000127033 -0.002456720 27 1 -0.001546416 -0.000192664 0.001240621 28 1 0.000306285 -0.000144345 0.001849465 29 1 0.001777538 0.000016361 0.000838836 30 1 0.003137573 0.000138171 -0.000012657 31 8 0.034720190 0.003304268 -0.023458638 32 1 0.001582783 -0.000408245 0.000043229 33 1 0.001479380 -0.000046904 -0.000438439 ------------------------------------------------------------------- Cartesian Forces: Max 0.045778811 RMS 0.010943864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051623810 RMS 0.008040842 Search for a local minimum. Step number 2 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.50D-02 DEPred=-4.46D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1183D-01 Trust test= 1.01D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00679 0.00963 0.01153 0.01291 0.01294 Eigenvalues --- 0.01508 0.01609 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04405 0.06244 Eigenvalues --- 0.10196 0.13425 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.20909 0.22000 Eigenvalues --- 0.22000 0.22000 0.22004 0.23406 0.23489 Eigenvalues --- 0.23629 0.23902 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26455 0.28227 0.28519 Eigenvalues --- 0.29727 0.29960 0.34772 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34942 Eigenvalues --- 0.35721 0.38167 0.38302 0.38322 0.38505 Eigenvalues --- 0.38528 0.40746 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.47363 0.73607 RFO step: Lambda=-1.45765307D-02 EMin= 2.30019095D-03 Quartic linear search produced a step of 0.79620. Iteration 1 RMS(Cart)= 0.23156426 RMS(Int)= 0.00750413 Iteration 2 RMS(Cart)= 0.02100879 RMS(Int)= 0.00014435 Iteration 3 RMS(Cart)= 0.00001856 RMS(Int)= 0.00014415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83138 -0.01885 -0.03264 -0.05371 -0.08636 2.74503 R2 2.90541 -0.00538 -0.00380 -0.02593 -0.02973 2.87568 R3 2.05996 0.00040 0.00013 0.00176 0.00189 2.06185 R4 2.06091 0.00088 0.00088 0.00300 0.00388 2.06479 R5 2.61846 -0.02820 -0.05849 -0.02718 -0.08582 2.53264 R6 2.63251 -0.02829 -0.04730 -0.04970 -0.09678 2.53573 R7 2.62708 -0.01766 -0.05162 0.00790 -0.04404 2.58304 R8 2.04473 -0.00430 -0.01200 -0.00266 -0.01466 2.03007 R9 2.62368 -0.02503 -0.05433 -0.02330 -0.07765 2.54603 R10 2.84453 -0.02087 -0.05227 -0.03945 -0.09172 2.75282 R11 2.58195 -0.05162 -0.08756 -0.08858 -0.17584 2.40611 R12 2.66071 -0.00920 -0.02485 -0.00109 -0.02594 2.63476 R13 2.65849 -0.00888 -0.02661 0.00288 -0.02374 2.63476 R14 2.65094 -0.01261 -0.03263 -0.00390 -0.03653 2.61441 R15 2.04923 -0.00170 -0.00842 0.00461 -0.00380 2.04543 R16 2.65357 -0.01141 -0.03053 -0.00224 -0.03276 2.62081 R17 2.05212 -0.00182 -0.00612 0.00046 -0.00565 2.04647 R18 2.65214 -0.01160 -0.03167 -0.00130 -0.03297 2.61918 R19 2.05224 -0.00190 -0.00602 -0.00006 -0.00608 2.04615 R20 2.65215 -0.01235 -0.03166 -0.00416 -0.03582 2.61633 R21 2.05207 -0.00186 -0.00615 0.00031 -0.00584 2.04623 R22 2.05146 -0.00223 -0.00664 -0.00074 -0.00738 2.04407 R23 2.85738 -0.00973 -0.04204 0.01038 -0.03166 2.82572 R24 2.33591 -0.04199 -0.05851 -0.02058 -0.07909 2.25682 R25 2.65638 -0.00911 -0.02829 0.00448 -0.02381 2.63257 R26 2.66271 -0.00799 -0.02325 0.00178 -0.02148 2.64123 R27 2.64904 -0.01323 -0.03414 -0.00433 -0.03846 2.61059 R28 2.05088 -0.00248 -0.00711 -0.00127 -0.00838 2.04250 R29 2.65610 -0.01126 -0.02851 -0.00478 -0.03329 2.62282 R30 2.05168 -0.00196 -0.00646 0.00031 -0.00616 2.04552 R31 2.65278 -0.01198 -0.03116 -0.00369 -0.03485 2.61793 R32 2.05215 -0.00188 -0.00610 0.00015 -0.00595 2.04620 R33 2.65121 -0.01221 -0.03241 -0.00243 -0.03484 2.61637 R34 2.05199 -0.00199 -0.00622 -0.00022 -0.00644 2.04556 R35 2.05144 -0.00254 -0.00666 -0.00223 -0.00889 2.04254 A1 2.01637 0.00717 0.08419 -0.09262 -0.00834 2.00803 A2 1.87292 -0.00260 -0.03003 0.03479 0.00434 1.87726 A3 1.87866 -0.00215 -0.02546 0.02576 -0.00015 1.87851 A4 1.89415 -0.00081 -0.01313 0.02194 0.00907 1.90322 A5 1.89005 -0.00167 -0.01639 0.01357 -0.00274 1.88732 A6 1.91006 -0.00016 -0.00046 -0.00082 -0.00218 1.90788 A7 2.08084 0.00860 -0.01079 0.07501 0.06423 2.14507 A8 2.29166 -0.01392 -0.00969 -0.07921 -0.08890 2.20277 A9 1.91068 0.00532 0.02048 0.00420 0.02467 1.93535 A10 1.85973 -0.00964 -0.02008 -0.02239 -0.04296 1.81677 A11 2.10703 0.00563 0.01006 0.01949 0.02979 2.13682 A12 2.31643 0.00401 0.01003 0.00290 0.01317 2.32960 A13 1.88499 -0.00218 0.00003 -0.00583 -0.00617 1.87882 A14 2.15611 0.02244 0.04913 0.06410 0.11341 2.26952 A15 2.24209 -0.02026 -0.04916 -0.05827 -0.10725 2.13484 A16 1.90686 0.00589 0.01744 0.00279 0.02051 1.92737 A17 1.86251 0.00062 -0.01787 0.02122 0.00395 1.86647 A18 2.11125 0.00335 0.01342 -0.00031 0.01311 2.12436 A19 2.08536 -0.00058 -0.00720 0.00804 0.00085 2.08621 A20 2.08658 -0.00277 -0.00622 -0.00774 -0.01397 2.07261 A21 2.09623 0.00107 0.00146 0.00555 0.00700 2.10323 A22 2.10020 0.00041 0.00462 -0.00364 0.00098 2.10118 A23 2.08676 -0.00148 -0.00608 -0.00190 -0.00798 2.07877 A24 2.09780 0.00078 0.00271 0.00032 0.00303 2.10083 A25 2.09159 -0.00065 -0.00223 -0.00107 -0.00331 2.08828 A26 2.09380 -0.00013 -0.00048 0.00076 0.00028 2.09407 A27 2.09147 -0.00079 -0.00233 -0.00304 -0.00536 2.08611 A28 2.09547 0.00025 0.00085 0.00066 0.00150 2.09697 A29 2.09625 0.00054 0.00148 0.00238 0.00385 2.10011 A30 2.09586 0.00062 0.00117 0.00208 0.00325 2.09911 A31 2.09438 -0.00007 -0.00002 0.00034 0.00033 2.09470 A32 2.09295 -0.00056 -0.00115 -0.00242 -0.00358 2.08937 A33 2.09843 0.00108 0.00321 0.00283 0.00604 2.10447 A34 2.08844 -0.00176 -0.00474 -0.00775 -0.01249 2.07595 A35 2.09631 0.00068 0.00153 0.00492 0.00645 2.10276 A36 2.06575 -0.00722 -0.02280 -0.01023 -0.03304 2.03272 A37 2.12789 0.00159 0.02667 -0.03443 -0.00777 2.12012 A38 2.08953 0.00563 -0.00388 0.04467 0.04079 2.13032 A39 2.07870 -0.00543 -0.01250 -0.01598 -0.02848 2.05022 A40 2.11185 0.00803 0.01390 0.03035 0.04425 2.15611 A41 2.09264 -0.00260 -0.00140 -0.01437 -0.01579 2.07685 A42 2.09302 0.00094 -0.00110 0.00904 0.00794 2.10096 A43 2.08752 -0.00244 -0.00547 -0.01282 -0.01829 2.06923 A44 2.10265 0.00150 0.00657 0.00378 0.01035 2.11300 A45 2.09660 0.00057 0.00176 -0.00007 0.00170 2.09830 A46 2.09193 -0.00039 -0.00196 0.00111 -0.00086 2.09107 A47 2.09465 -0.00018 0.00021 -0.00104 -0.00084 2.09381 A48 2.09611 0.00013 0.00136 -0.00308 -0.00170 2.09440 A49 2.09432 -0.00001 -0.00006 0.00084 0.00078 2.09510 A50 2.09276 -0.00012 -0.00130 0.00223 0.00092 2.09368 A51 2.09208 -0.00004 -0.00185 0.00228 0.00043 2.09251 A52 2.09575 0.00006 0.00108 -0.00105 0.00004 2.09579 A53 2.09535 -0.00002 0.00076 -0.00124 -0.00047 2.09488 A54 2.09593 0.00101 0.00123 0.00620 0.00741 2.10334 A55 2.09987 0.00117 0.00436 0.00423 0.00860 2.10847 A56 2.08738 -0.00218 -0.00559 -0.01043 -0.01601 2.07137 D1 3.14013 -0.00036 -0.00117 -0.00866 -0.00974 3.13039 D2 -0.00358 -0.00050 -0.00285 -0.00744 -0.01019 -0.01377 D3 -1.02812 0.00135 0.01519 -0.01496 -0.00032 -1.02844 D4 2.11136 0.00121 0.01350 -0.01374 -0.00077 2.11059 D5 1.02617 -0.00132 -0.01674 0.01563 -0.00067 1.02550 D6 -2.11754 -0.00146 -0.01843 0.01685 -0.00112 -2.11866 D7 3.03582 0.00018 -0.00142 0.02525 0.02388 3.05970 D8 -0.11178 -0.00023 -0.00620 0.02757 0.02141 -0.09037 D9 0.93238 -0.00065 -0.00862 0.02579 0.01708 0.94945 D10 -2.21522 -0.00106 -0.01340 0.02811 0.01461 -2.20061 D11 -1.13957 0.00094 0.00925 0.00683 0.01614 -1.12343 D12 1.99602 0.00052 0.00447 0.00916 0.01367 2.00969 D13 3.14023 -0.00014 -0.00108 -0.00129 -0.00239 3.13785 D14 -0.00143 -0.00013 -0.00114 -0.00023 -0.00138 -0.00281 D15 0.00032 -0.00001 0.00026 -0.00214 -0.00186 -0.00153 D16 -3.14134 0.00001 0.00020 -0.00108 -0.00085 3.14099 D17 -3.13957 0.00015 0.00161 0.00070 0.00232 -3.13725 D18 0.00007 0.00003 0.00005 0.00190 0.00197 0.00204 D19 -0.00059 -0.00002 -0.00047 0.00155 0.00108 0.00049 D20 3.14117 -0.00000 -0.00034 0.00182 0.00151 -3.14051 D21 3.14109 -0.00004 -0.00040 0.00032 -0.00009 3.14100 D22 -0.00034 -0.00002 -0.00027 0.00059 0.00034 -0.00001 D23 0.00065 0.00005 0.00052 -0.00040 0.00011 0.00076 D24 -3.14112 0.00003 0.00038 -0.00067 -0.00025 -3.14137 D25 -0.00005 -0.00001 -0.00004 -0.00028 -0.00032 -0.00038 D26 3.14155 -0.00001 -0.00003 -0.00042 -0.00045 3.14110 D27 -3.14145 0.00001 0.00011 0.00003 0.00014 -3.14131 D28 0.00016 0.00001 0.00013 -0.00011 0.00002 0.00017 D29 -0.00044 -0.00005 -0.00035 -0.00092 -0.00124 -0.00168 D30 3.14157 -0.00001 -0.00002 -0.00022 -0.00024 3.14134 D31 -0.00001 -0.00000 -0.00001 -0.00018 -0.00018 -0.00019 D32 -0.00004 -0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D33 3.14157 -0.00000 -0.00002 -0.00004 -0.00006 3.14151 D34 -3.14158 0.00000 0.00001 0.00010 0.00012 -3.14146 D35 0.00001 0.00000 0.00001 0.00019 0.00019 0.00021 D36 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00002 D37 -3.14157 0.00000 0.00002 0.00005 0.00007 -3.14150 D38 0.00002 0.00000 0.00002 0.00011 0.00012 0.00014 D39 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D40 -3.14158 0.00000 0.00001 0.00007 0.00007 -3.14151 D41 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 D42 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D43 3.14158 -0.00000 -0.00001 -0.00007 -0.00008 3.14151 D44 -3.14157 0.00000 0.00002 0.00006 0.00007 -3.14150 D45 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 D46 -0.00001 -0.00000 -0.00001 -0.00009 -0.00010 -0.00011 D47 3.14158 -0.00000 -0.00001 -0.00002 -0.00004 3.14154 D48 -3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D49 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 D50 -0.00001 0.00000 -0.00001 0.00012 0.00011 0.00011 D51 3.14159 0.00000 -0.00000 0.00004 0.00003 -3.14156 D52 3.14159 0.00000 -0.00000 0.00005 0.00005 -3.14155 D53 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.13857 -0.00018 -0.00241 0.00587 0.00345 -3.14116 D55 -0.00240 -0.00008 -0.00191 0.00951 0.00763 0.00523 D56 0.00285 0.00024 0.00227 0.00387 0.00611 0.00896 D57 -3.13812 0.00034 0.00276 0.00751 0.01028 -3.12784 D58 -3.14124 0.00004 0.00028 0.00110 0.00128 -3.13996 D59 0.00047 0.00007 0.00037 0.00218 0.00247 0.00293 D60 -0.00027 -0.00006 -0.00021 -0.00248 -0.00267 -0.00294 D61 3.14144 -0.00003 -0.00012 -0.00140 -0.00149 3.13996 D62 3.14087 -0.00009 -0.00057 -0.00214 -0.00279 3.13808 D63 -0.00033 -0.00004 -0.00026 -0.00122 -0.00153 -0.00186 D64 -0.00009 0.00001 -0.00007 0.00152 0.00144 0.00135 D65 -3.14129 0.00006 0.00024 0.00245 0.00270 -3.13859 D66 0.00034 0.00006 0.00027 0.00170 0.00196 0.00229 D67 -3.14138 0.00004 0.00017 0.00139 0.00157 -3.13981 D68 -3.14138 0.00003 0.00017 0.00061 0.00075 -3.14063 D69 0.00009 0.00001 0.00007 0.00030 0.00036 0.00045 D70 -0.00005 -0.00000 -0.00004 0.00005 0.00002 -0.00002 D71 3.14151 -0.00001 -0.00007 -0.00019 -0.00024 3.14126 D72 -3.14152 0.00001 0.00006 0.00036 0.00041 -3.14111 D73 0.00004 0.00000 0.00003 0.00012 0.00014 0.00018 D74 -0.00031 -0.00004 -0.00025 -0.00101 -0.00125 -0.00156 D75 3.14152 -0.00002 -0.00006 -0.00074 -0.00081 3.14071 D76 3.14132 -0.00004 -0.00022 -0.00077 -0.00098 3.14034 D77 -0.00004 -0.00001 -0.00003 -0.00050 -0.00054 -0.00058 D78 0.00038 0.00004 0.00030 0.00022 0.00050 0.00088 D79 3.14159 -0.00001 -0.00001 -0.00069 -0.00073 3.14086 D80 -3.14145 0.00001 0.00011 -0.00005 0.00006 -3.14138 D81 -0.00024 -0.00004 -0.00019 -0.00096 -0.00117 -0.00141 Item Value Threshold Converged? Maximum Force 0.051624 0.000450 NO RMS Force 0.008041 0.000300 NO Maximum Displacement 0.824754 0.001800 NO RMS Displacement 0.232508 0.001200 NO Predicted change in Energy=-2.025626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021336 0.034188 -0.002945 2 7 0 0.242683 0.022092 1.432646 3 6 0 1.465705 0.013887 1.980667 4 6 0 1.227309 0.008919 3.326595 5 7 0 -0.108130 0.013735 3.504909 6 7 0 -0.706561 0.020328 2.381066 7 6 0 2.162148 0.000697 4.443762 8 6 0 3.542121 -0.003883 4.244756 9 6 0 4.407347 -0.011374 5.324275 10 6 0 3.912157 -0.014594 6.619724 11 6 0 2.541762 -0.010238 6.827137 12 6 0 1.672806 -0.002593 5.749317 13 1 0 0.602731 0.000852 5.907281 14 1 0 2.146460 -0.012755 7.835216 15 1 0 4.592581 -0.020538 7.461982 16 1 0 5.476768 -0.014827 5.153695 17 1 0 3.950805 -0.001563 3.242483 18 1 0 2.362221 0.013211 1.388795 19 6 0 -1.439299 0.026730 -0.429792 20 6 0 -1.705693 0.148275 -1.896149 21 6 0 -3.035856 0.144254 -2.310111 22 6 0 -3.350500 0.251275 -3.651001 23 6 0 -2.342355 0.361128 -4.598599 24 6 0 -1.015288 0.363733 -4.201006 25 6 0 -0.697259 0.258497 -2.857618 26 1 0 0.344450 0.261864 -2.569340 27 1 0 -0.227976 0.448518 -4.939027 28 1 0 -2.592344 0.444543 -5.648839 29 1 0 -4.387208 0.248842 -3.962312 30 1 0 -3.809923 0.057140 -1.560811 31 8 0 -2.321527 -0.079884 0.368050 32 1 0 0.504642 0.926839 -0.403009 33 1 0 0.501898 -0.854351 -0.419386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452606 0.000000 3 C 2.453840 1.340215 0.000000 4 C 3.541306 2.134643 1.366887 0.000000 5 N 3.510302 2.101764 2.190953 1.347300 0.000000 6 N 2.492696 1.341852 2.208869 2.152675 1.273258 7 C 4.935322 3.570941 2.559697 1.456727 2.456782 8 C 5.517277 4.335312 3.072120 2.490289 3.724516 9 C 6.900612 5.700028 4.453494 3.755500 4.868292 10 C 7.681186 6.353910 5.244692 4.248961 5.085823 11 C 7.280422 5.864072 4.964550 3.739245 4.249671 12 C 5.984750 4.547473 3.774373 2.463369 2.865200 13 H 5.938847 4.489147 4.020347 2.655203 2.505370 14 H 8.121277 6.679707 5.894056 4.601411 4.882156 15 H 8.753537 7.434804 6.310575 5.331730 6.144614 16 H 7.507002 6.422088 5.114446 4.625663 5.823263 17 H 5.096548 4.126285 2.787138 2.724814 4.067438 18 H 2.723440 2.120010 1.074268 2.245687 3.252780 19 C 1.521744 2.509534 3.774854 4.606686 4.153799 20 C 2.565125 3.859141 5.010542 5.991575 5.633980 21 C 3.831651 4.977145 6.220275 7.068617 6.511764 22 C 4.972395 6.229523 7.414031 8.348767 7.859798 23 C 5.178220 6.570638 7.609772 8.699152 8.413042 24 C 4.336693 5.782495 6.670142 7.862564 7.767017 25 C 2.952262 4.398380 5.305398 6.481569 6.394429 26 H 2.596656 4.010454 4.692682 5.967031 6.096138 27 H 4.959710 6.403247 7.137199 8.404261 8.455971 28 H 6.235049 7.639586 8.652317 9.764114 9.494631 29 H 5.929411 7.112867 8.344507 9.203723 8.609597 30 H 4.135942 5.038416 6.354226 7.018744 6.274286 31 O 2.374796 2.778298 4.117336 4.621159 3.840283 32 H 1.091083 2.063206 2.727459 3.908295 4.059689 33 H 1.092642 2.065277 2.728189 3.912011 4.065194 6 7 8 9 10 6 N 0.000000 7 C 3.533354 0.000000 8 C 4.639529 1.394256 0.000000 9 C 5.900470 2.411715 1.383486 0.000000 10 C 6.268972 2.792414 2.403646 1.386872 0.000000 11 C 5.506368 2.413442 2.769377 2.395622 1.386009 12 C 4.123958 1.394252 2.399592 2.767391 2.402591 13 H 3.761491 2.138613 3.376984 3.849045 3.385279 14 H 6.155371 3.391517 3.852188 3.378822 2.143621 15 H 7.341545 3.875191 3.384418 2.145737 1.082778 16 H 6.776597 3.389830 2.137556 1.082944 2.144119 17 H 4.736409 2.154616 1.082396 2.131288 3.377488 18 H 3.225225 3.061538 3.090141 4.435217 5.455795 19 C 2.904800 6.059919 6.831316 8.203292 8.850733 20 C 4.394224 7.428085 8.079197 9.461991 10.203277 21 C 5.239095 8.523770 9.287519 10.663458 11.315568 22 C 6.590112 9.796798 10.484097 11.866286 12.581918 23 C 7.176885 10.108647 10.628510 12.006693 12.849548 24 C 6.598250 9.217370 9.603959 10.967072 11.895842 25 C 5.244103 7.845560 8.275561 9.647446 10.542358 26 H 5.066505 7.249540 7.531774 8.882058 9.861231 27 H 7.348207 9.692779 9.937815 11.270895 12.286574 28 H 8.259268 11.165249 11.649720 13.023547 13.893775 29 H 7.337426 10.659161 11.414644 12.792678 13.450961 30 H 5.017031 8.468986 9.368078 10.720664 11.249748 31 O 2.582710 6.059807 7.029722 8.357428 8.828732 32 H 3.168572 5.205407 5.629764 6.993793 7.862331 33 H 3.173006 5.209390 5.632093 6.996627 7.866647 11 12 13 14 15 11 C 0.000000 12 C 1.384500 0.000000 13 H 2.146183 1.081677 0.000000 14 H 1.082818 2.139025 2.469863 0.000000 15 H 2.146856 3.385059 4.282108 2.474443 0.000000 16 H 3.378562 3.850329 4.931974 4.275688 2.471843 17 H 3.851652 3.387255 4.279106 4.934469 4.268069 18 H 5.441356 4.414714 4.848987 6.450084 6.469872 19 C 8.277272 6.918630 6.658006 9.009417 9.933071 20 C 9.703697 8.360034 8.139046 10.467306 11.281461 21 C 10.706213 9.335280 8.988070 11.393363 12.398145 22 C 12.024081 10.661333 10.346569 12.736540 13.662532 23 C 12.431410 11.105547 10.916815 13.224561 13.917493 24 C 11.593637 10.313534 10.243395 12.450263 12.946859 25 C 10.215574 8.931109 8.864525 11.067837 11.599759 26 H 9.653808 8.428198 8.484570 10.563023 10.897421 27 H 12.096467 10.865412 10.887280 13.001231 13.313256 28 H 13.498735 12.178235 11.997886 14.299830 14.957709 29 H 12.825364 11.450010 11.062091 13.488474 14.533536 30 H 10.521698 9.137935 8.674507 11.125139 12.329594 31 O 8.085557 6.702142 6.264254 8.702068 9.906173 32 H 7.569874 6.330843 6.378623 8.452619 8.914418 33 H 7.575333 6.336357 6.385002 8.458802 8.918794 16 17 18 19 20 16 H 0.000000 17 H 2.445705 0.000000 18 H 4.886273 2.441306 0.000000 19 C 8.888702 6.522240 4.214141 0.000000 20 C 10.065518 7.643556 5.230394 1.495307 0.000000 21 C 11.322477 8.925580 6.545098 2.469496 1.393096 22 C 12.470530 10.044555 7.621770 3.752239 2.407385 23 C 12.505490 10.060714 7.622530 4.278585 2.784579 24 C 11.393004 8.955504 6.540360 3.809910 2.415667 25 C 10.118026 7.673549 5.239523 2.549250 1.397680 26 H 9.276988 6.844886 4.449725 2.795481 2.160827 27 H 11.602665 9.197928 6.851272 4.688113 3.396012 28 H 13.491343 11.048412 8.617543 5.361207 3.867377 29 H 13.433880 11.022442 8.616534 4.606322 3.386690 30 H 11.460035 9.127101 6.840867 2.626783 2.132732 31 O 9.149865 6.900046 4.794589 1.194255 2.357522 32 H 7.515699 5.101723 2.737860 2.142386 2.778706 33 H 7.517537 5.102106 2.735504 2.131820 2.838934 21 22 23 24 25 21 C 0.000000 22 C 1.381463 0.000000 23 C 2.401074 1.387936 0.000000 24 C 2.776031 2.401742 1.385350 0.000000 25 C 2.404548 2.769331 2.397476 1.384525 0.000000 26 H 3.392271 3.850033 3.368482 2.126406 1.080867 27 H 3.858492 3.383499 2.143391 1.082462 2.142101 28 H 3.381417 2.145580 1.082801 2.142395 3.378887 29 H 2.137021 1.082444 2.144503 3.382309 3.851774 30 H 1.080842 2.148872 3.387377 3.856763 3.378007 31 O 2.780837 4.161877 4.986234 4.772770 3.627352 32 H 4.096901 5.086054 5.101803 4.129414 2.813601 33 H 4.133735 5.148467 5.199326 4.252791 2.936219 26 27 28 29 30 26 H 0.000000 27 H 2.444980 0.000000 28 H 4.259278 2.468620 0.000000 29 H 4.932457 4.277038 2.470670 0.000000 30 H 4.279937 4.939217 4.283055 2.477340 0.000000 31 O 3.981518 5.729505 6.045769 4.809068 2.440206 32 H 2.271749 4.619629 6.110864 6.087570 4.551082 33 H 2.427556 4.759972 6.213585 6.137811 4.552524 31 32 33 31 O 0.000000 32 H 3.097621 0.000000 33 H 3.031763 1.781267 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211835 0.469160 0.094065 2 7 0 -0.139132 -0.062742 0.049012 3 6 0 -1.229354 0.716534 0.066963 4 6 0 -2.270811 -0.166659 0.005996 5 7 0 -1.750823 -1.408577 -0.043700 6 7 0 -0.478796 -1.359196 -0.017346 7 6 0 -3.706844 0.077548 -0.009110 8 6 0 -4.231436 1.368319 0.042497 9 6 0 -5.599836 1.571431 0.026391 10 6 0 -6.468126 0.492118 -0.041217 11 6 0 -5.955627 -0.794627 -0.092705 12 6 0 -4.586807 -1.001806 -0.076931 13 1 0 -4.183172 -2.004551 -0.117003 14 1 0 -6.626278 -1.643111 -0.145581 15 1 0 -7.538480 0.655211 -0.053536 16 1 0 -5.992252 2.579959 0.067008 17 1 0 -3.572551 2.225420 0.095685 18 1 0 -1.170867 1.787967 0.118581 19 6 0 2.316981 -0.576859 0.079826 20 6 0 3.719865 -0.063295 0.015686 21 6 0 4.748147 -1.003049 0.001064 22 6 0 6.066738 -0.594926 -0.055439 23 6 0 6.378579 0.756933 -0.095426 24 6 0 5.365952 1.702186 -0.078756 25 6 0 4.043539 1.295809 -0.024051 26 1 0 3.269247 2.049852 -0.011236 27 1 0 5.607727 2.756865 -0.109069 28 1 0 7.413133 1.073513 -0.139373 29 1 0 6.858408 -1.333020 -0.068033 30 1 0 4.489898 -2.052082 0.033575 31 8 0 2.070939 -1.744555 0.126671 32 1 0 1.334768 1.128742 -0.766343 33 1 0 1.307394 1.052385 1.013077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6070359 0.1132405 0.1059078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.7280100161 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.08D-06 NBF= 618 NBsUse= 615 1.00D-06 EigRej= 8.57D-07 NBFU= 615 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005895 0.000320 -0.000327 Ang= 0.68 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) = -857.199586139 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0034 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 -0.001902815 -0.000103986 0.004140389 2 7 -0.002435997 -0.000610189 -0.018280218 3 6 0.008834702 -0.000016046 0.000254413 4 6 0.018210733 -0.000174113 0.008354388 5 7 -0.003692027 -0.000039312 0.025270026 6 7 -0.015968074 0.001243652 -0.010936530 7 6 -0.000602759 -0.000028069 0.001086485 8 6 0.001368790 -0.000004461 -0.001958335 9 6 0.004947281 -0.000013219 -0.000558479 10 6 0.003358539 -0.000035385 0.003490011 11 6 -0.001796538 0.000006193 0.003003438 12 6 -0.003272808 -0.000009018 0.002771227 13 1 -0.000212240 -0.000007142 -0.000229151 14 1 -0.000376633 -0.000001944 0.000597938 15 1 0.000386078 -0.000003569 0.000453264 16 1 0.000696254 -0.000001932 -0.000086502 17 1 0.000067150 0.000002593 -0.001202818 18 1 0.001185877 -0.000008395 -0.000099496 19 6 0.009439440 0.001623767 -0.010125818 20 6 0.002547815 0.000088963 -0.001141083 21 6 -0.002642052 -0.000143806 0.001725218 22 6 -0.004619187 0.000000975 -0.001642369 23 6 -0.001480959 0.000318318 -0.004374897 24 6 0.002870591 0.000243852 -0.002610281 25 6 0.001880651 -0.000204278 0.003344334 26 1 0.001303148 0.000042834 0.000356291 27 1 0.000620606 0.000021215 -0.000214719 28 1 -0.000177306 0.000053085 -0.000579432 29 1 -0.000692443 0.000007511 -0.000255951 30 1 -0.000572261 -0.000115136 0.000971293 31 8 -0.020030082 -0.002437918 0.004269586 32 1 0.001251467 -0.000909905 -0.002801497 33 1 0.001505059 0.001214865 -0.002990724 ------------------------------------------------------------------- Cartesian Forces: Max 0.025270026 RMS 0.005222110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028929326 RMS 0.005365982 Search for a local minimum. Step number 3 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.13D-02 DEPred=-2.03D-02 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1342D+00 Trust test= 5.57D-01 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00707 0.00995 0.01152 0.01284 0.01285 Eigenvalues --- 0.01503 0.01609 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04451 0.06238 Eigenvalues --- 0.10122 0.13383 0.15920 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.20220 0.22000 Eigenvalues --- 0.22000 0.22001 0.22022 0.23462 0.23529 Eigenvalues --- 0.23887 0.24365 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25265 0.27906 0.28381 0.29114 Eigenvalues --- 0.29725 0.32607 0.34790 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34819 0.34917 Eigenvalues --- 0.37851 0.38206 0.38229 0.38441 0.38464 Eigenvalues --- 0.39211 0.41737 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.45115 0.52251 0.75218 RFO step: Lambda=-5.54864006D-03 EMin= 2.29938761D-03 Quartic linear search produced a step of -0.28930. Iteration 1 RMS(Cart)= 0.13503447 RMS(Int)= 0.00253091 Iteration 2 RMS(Cart)= 0.00965556 RMS(Int)= 0.00022610 Iteration 3 RMS(Cart)= 0.00003208 RMS(Int)= 0.00022590 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74503 0.01342 0.02498 -0.00241 0.02257 2.76760 R2 2.87568 0.01397 0.00860 0.02192 0.03052 2.90620 R3 2.06185 0.00084 -0.00055 0.00244 0.00189 2.06374 R4 2.06479 0.00081 -0.00112 0.00314 0.00201 2.06681 R5 2.53264 0.02120 0.02483 0.00606 0.03093 2.56357 R6 2.53573 0.01294 0.02800 -0.01226 0.01568 2.55141 R7 2.58304 0.01368 0.01274 0.00947 0.02230 2.60534 R8 2.03007 0.00104 0.00424 -0.00284 0.00140 2.03148 R9 2.54603 0.01614 0.02246 0.00127 0.02374 2.56977 R10 2.75282 0.00858 0.02653 -0.01337 0.01316 2.76597 R11 2.40611 0.02888 0.05087 -0.01292 0.03788 2.44399 R12 2.63476 0.00535 0.00751 0.00093 0.00843 2.64320 R13 2.63476 0.00564 0.00687 0.00246 0.00933 2.64409 R14 2.61441 0.00527 0.01057 -0.00271 0.00785 2.62226 R15 2.04543 0.00114 0.00110 0.00146 0.00256 2.04800 R16 2.62081 0.00448 0.00948 -0.00274 0.00674 2.62754 R17 2.04647 0.00070 0.00164 -0.00037 0.00127 2.04774 R18 2.61918 0.00534 0.00954 -0.00127 0.00826 2.62744 R19 2.04615 0.00060 0.00176 -0.00076 0.00100 2.04715 R20 2.61633 0.00463 0.01036 -0.00359 0.00677 2.62309 R21 2.04623 0.00069 0.00169 -0.00046 0.00123 2.04746 R22 2.04407 0.00018 0.00214 -0.00208 0.00006 2.04413 R23 2.82572 0.00453 0.00916 0.00108 0.01024 2.83596 R24 2.25682 0.01787 0.02288 -0.00696 0.01592 2.27273 R25 2.63257 0.00548 0.00689 0.00227 0.00916 2.64172 R26 2.64123 0.00192 0.00622 -0.00331 0.00290 2.64414 R27 2.61059 0.00516 0.01113 -0.00347 0.00766 2.61824 R28 2.04250 0.00109 0.00242 -0.00061 0.00182 2.04431 R29 2.62282 0.00455 0.00963 -0.00289 0.00674 2.62955 R30 2.04552 0.00074 0.00178 -0.00047 0.00131 2.04683 R31 2.61793 0.00547 0.01008 -0.00179 0.00829 2.62622 R32 2.04620 0.00061 0.00172 -0.00068 0.00104 2.04724 R33 2.61637 0.00508 0.01008 -0.00244 0.00764 2.62401 R34 2.04556 0.00060 0.00186 -0.00088 0.00098 2.04654 R35 2.04254 0.00135 0.00257 -0.00034 0.00223 2.04478 A1 2.00803 0.02893 0.00241 0.09264 0.09432 2.10234 A2 1.87726 -0.00736 -0.00126 -0.00953 -0.01130 1.86596 A3 1.87851 -0.00620 0.00004 -0.00659 -0.00691 1.87159 A4 1.90322 -0.00820 -0.00262 -0.01663 -0.02027 1.88294 A5 1.88732 -0.00858 0.00079 -0.02456 -0.02480 1.86252 A6 1.90788 0.00073 0.00063 -0.04081 -0.04100 1.86689 A7 2.14507 -0.00395 -0.01858 0.01776 -0.00089 2.14418 A8 2.20277 0.01135 0.02572 -0.00516 0.02048 2.22325 A9 1.93535 -0.00740 -0.00714 -0.01264 -0.01983 1.91552 A10 1.81677 0.01015 0.01243 0.01125 0.02381 1.84058 A11 2.13682 -0.00449 -0.00862 0.00070 -0.00798 2.12883 A12 2.32960 -0.00565 -0.00381 -0.01195 -0.01582 2.31377 A13 1.87882 -0.00489 0.00178 -0.01775 -0.01587 1.86295 A14 2.26952 0.00236 -0.03281 0.05221 0.01935 2.28887 A15 2.13484 0.00252 0.03103 -0.03446 -0.00349 2.13136 A16 1.92737 -0.00015 -0.00593 0.00828 0.00228 1.92964 A17 1.86647 0.00228 -0.00114 0.01088 0.00959 1.87605 A18 2.12436 -0.00102 -0.00379 0.00186 -0.00194 2.12242 A19 2.08621 0.00253 -0.00025 0.00793 0.00768 2.09389 A20 2.07261 -0.00151 0.00404 -0.00978 -0.00574 2.06687 A21 2.10323 0.00141 -0.00203 0.00728 0.00526 2.10849 A22 2.10118 -0.00111 -0.00028 -0.00349 -0.00378 2.09741 A23 2.07877 -0.00030 0.00231 -0.00379 -0.00148 2.07729 A24 2.10083 -0.00046 -0.00088 -0.00044 -0.00132 2.09951 A25 2.08828 0.00026 0.00096 -0.00047 0.00049 2.08877 A26 2.09407 0.00021 -0.00008 0.00091 0.00083 2.09490 A27 2.08611 -0.00041 0.00155 -0.00363 -0.00209 2.08403 A28 2.09697 0.00019 -0.00044 0.00122 0.00078 2.09775 A29 2.10011 0.00022 -0.00111 0.00241 0.00130 2.10141 A30 2.09911 0.00068 -0.00094 0.00332 0.00238 2.10149 A31 2.09470 -0.00020 -0.00009 -0.00020 -0.00029 2.09441 A32 2.08937 -0.00047 0.00104 -0.00312 -0.00209 2.08728 A33 2.10447 0.00030 -0.00175 0.00325 0.00150 2.10597 A34 2.07595 -0.00041 0.00361 -0.00701 -0.00340 2.07255 A35 2.10276 0.00011 -0.00187 0.00377 0.00190 2.10466 A36 2.03272 -0.00792 0.00956 -0.03460 -0.02563 2.00709 A37 2.12012 0.01549 0.00225 0.03760 0.03920 2.15932 A38 2.13032 -0.00757 -0.01180 -0.00349 -0.01582 2.11450 A39 2.05022 0.00034 0.00824 -0.01015 -0.00192 2.04831 A40 2.15611 -0.00045 -0.01280 0.01678 0.00397 2.16008 A41 2.07685 0.00011 0.00457 -0.00665 -0.00208 2.07476 A42 2.10096 0.00061 -0.00230 0.00545 0.00315 2.10411 A43 2.06923 -0.00061 0.00529 -0.01043 -0.00514 2.06409 A44 2.11300 0.00000 -0.00299 0.00498 0.00199 2.11499 A45 2.09830 -0.00078 -0.00049 -0.00151 -0.00200 2.09630 A46 2.09107 0.00044 0.00025 0.00100 0.00125 2.09232 A47 2.09381 0.00034 0.00024 0.00051 0.00076 2.09457 A48 2.09440 -0.00040 0.00049 -0.00178 -0.00129 2.09311 A49 2.09510 0.00016 -0.00023 0.00067 0.00044 2.09554 A50 2.09368 0.00024 -0.00027 0.00112 0.00085 2.09453 A51 2.09251 0.00055 -0.00013 0.00199 0.00186 2.09437 A52 2.09579 -0.00000 -0.00001 0.00029 0.00028 2.09607 A53 2.09488 -0.00055 0.00014 -0.00228 -0.00215 2.09274 A54 2.10334 -0.00009 -0.00214 0.00250 0.00036 2.10370 A55 2.10847 0.00005 -0.00249 0.00428 0.00179 2.11027 A56 2.07137 0.00004 0.00463 -0.00679 -0.00216 2.06921 D1 3.13039 -0.00022 0.00282 -0.04358 -0.04061 3.08977 D2 -0.01377 -0.00059 0.00295 -0.06657 -0.06365 -0.07742 D3 -1.02844 0.00287 0.00009 -0.01085 -0.01045 -1.03889 D4 2.11059 0.00249 0.00022 -0.03384 -0.03348 2.07711 D5 1.02550 -0.00339 0.00019 -0.06716 -0.06716 0.95834 D6 -2.11866 -0.00377 0.00032 -0.09015 -0.09019 -2.20885 D7 3.05970 -0.00029 -0.00691 0.03964 0.03325 3.09295 D8 -0.09037 -0.00088 -0.00619 -0.02372 -0.03025 -0.12062 D9 0.94945 -0.00431 -0.00494 0.00130 -0.00290 0.94656 D10 -2.20061 -0.00490 -0.00423 -0.06206 -0.06640 -2.26701 D11 -1.12343 0.00436 -0.00467 0.07366 0.06902 -1.05441 D12 2.00969 0.00377 -0.00396 0.01030 0.00552 2.01520 D13 3.13785 -0.00010 0.00069 -0.01195 -0.01101 3.12683 D14 -0.00281 -0.00019 0.00040 -0.01411 -0.01351 -0.01632 D15 -0.00153 0.00020 0.00054 0.00791 0.00839 0.00685 D16 3.14099 0.00011 0.00025 0.00574 0.00589 -3.13631 D17 -3.13725 0.00014 -0.00067 0.01324 0.01269 -3.12456 D18 0.00204 -0.00019 -0.00057 -0.00739 -0.00785 -0.00581 D19 0.00049 -0.00014 -0.00031 -0.00551 -0.00579 -0.00530 D20 -3.14051 -0.00012 -0.00044 -0.00285 -0.00328 3.13939 D21 3.14100 -0.00004 0.00003 -0.00299 -0.00290 3.13810 D22 -0.00001 -0.00002 -0.00010 -0.00032 -0.00039 -0.00040 D23 0.00076 0.00003 -0.00003 0.00126 0.00118 0.00194 D24 -3.14137 0.00001 0.00007 -0.00112 -0.00104 3.14078 D25 -0.00038 -0.00001 0.00009 -0.00129 -0.00119 -0.00156 D26 3.14110 -0.00000 0.00013 -0.00115 -0.00101 3.14009 D27 -3.14131 0.00002 -0.00004 0.00171 0.00166 -3.13965 D28 0.00017 0.00002 -0.00000 0.00184 0.00183 0.00200 D29 -0.00168 0.00008 0.00036 0.00359 0.00399 0.00230 D30 3.14134 0.00000 0.00007 -0.00013 -0.00006 3.14128 D31 -0.00019 0.00000 0.00005 -0.00007 -0.00002 -0.00021 D32 -0.00015 -0.00000 0.00003 -0.00026 -0.00023 -0.00038 D33 3.14151 -0.00000 0.00002 -0.00021 -0.00019 3.14132 D34 -3.14146 -0.00000 -0.00003 0.00003 -0.00000 -3.14147 D35 0.00021 -0.00000 -0.00006 0.00019 0.00013 0.00034 D36 0.00002 0.00000 0.00000 0.00016 0.00017 0.00019 D37 -3.14150 0.00001 -0.00002 0.00032 0.00030 -3.14119 D38 0.00014 0.00000 -0.00004 0.00021 0.00017 0.00031 D39 -3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14151 D40 -3.14151 0.00000 -0.00002 0.00015 0.00013 -3.14138 D41 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D42 -0.00001 -0.00000 0.00001 -0.00005 -0.00004 -0.00005 D43 3.14151 -0.00000 0.00002 -0.00012 -0.00010 3.14141 D44 -3.14150 0.00000 -0.00002 0.00010 0.00008 -3.14142 D45 0.00002 0.00000 -0.00000 0.00003 0.00003 0.00005 D46 -0.00011 0.00000 0.00003 -0.00005 -0.00002 -0.00014 D47 3.14154 -0.00000 0.00001 -0.00012 -0.00010 3.14144 D48 3.14155 0.00000 0.00001 0.00002 0.00003 3.14159 D49 0.00002 -0.00000 -0.00001 -0.00004 -0.00005 -0.00003 D50 0.00011 -0.00000 -0.00003 -0.00001 -0.00004 0.00007 D51 -3.14156 -0.00001 -0.00001 -0.00017 -0.00018 3.14144 D52 -3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14151 D53 -0.00003 -0.00000 0.00001 -0.00011 -0.00010 -0.00013 D54 -3.14116 -0.00022 -0.00100 -0.01525 -0.01557 3.12645 D55 0.00523 -0.00021 -0.00221 -0.00893 -0.01046 -0.00523 D56 0.00896 0.00025 -0.00177 0.04830 0.04585 0.05481 D57 -3.12784 0.00027 -0.00298 0.05462 0.05096 -3.07687 D58 -3.13996 0.00004 -0.00037 0.00318 0.00282 -3.13714 D59 0.00293 0.00002 -0.00071 0.00390 0.00320 0.00614 D60 -0.00294 0.00002 0.00077 -0.00278 -0.00201 -0.00495 D61 3.13996 -0.00000 0.00043 -0.00206 -0.00163 3.13832 D62 3.13808 -0.00005 0.00081 -0.00561 -0.00479 3.13329 D63 -0.00186 -0.00003 0.00044 -0.00351 -0.00305 -0.00492 D64 0.00135 -0.00004 -0.00042 0.00082 0.00040 0.00175 D65 -3.13859 -0.00002 -0.00078 0.00292 0.00213 -3.13646 D66 0.00229 0.00000 -0.00057 0.00253 0.00196 0.00426 D67 -3.13981 -0.00001 -0.00045 0.00173 0.00128 -3.13853 D68 -3.14063 0.00002 -0.00022 0.00178 0.00157 -3.13907 D69 0.00045 0.00002 -0.00010 0.00098 0.00088 0.00133 D70 -0.00002 -0.00001 -0.00001 -0.00027 -0.00028 -0.00030 D71 3.14126 -0.00000 0.00007 -0.00047 -0.00040 3.14087 D72 -3.14111 -0.00000 -0.00012 0.00053 0.00041 -3.14069 D73 0.00018 0.00000 -0.00004 0.00033 0.00029 0.00047 D74 -0.00156 -0.00000 0.00036 -0.00169 -0.00132 -0.00288 D75 3.14071 0.00000 0.00023 -0.00096 -0.00073 3.13998 D76 3.14034 -0.00001 0.00028 -0.00149 -0.00120 3.13914 D77 -0.00058 -0.00000 0.00016 -0.00077 -0.00061 -0.00119 D78 0.00088 0.00003 -0.00015 0.00140 0.00126 0.00214 D79 3.14086 0.00001 0.00021 -0.00065 -0.00043 3.14043 D80 -3.14138 0.00002 -0.00002 0.00068 0.00066 -3.14072 D81 -0.00141 0.00000 0.00034 -0.00137 -0.00102 -0.00243 Item Value Threshold Converged? Maximum Force 0.028929 0.000450 NO RMS Force 0.005366 0.000300 NO Maximum Displacement 0.498192 0.001800 NO RMS Displacement 0.140256 0.001200 NO Predicted change in Energy=-5.612650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180702 0.093371 0.086886 2 7 0 0.096559 0.061633 1.524602 3 6 0 1.354792 0.034845 2.031014 4 6 0 1.199498 0.029861 3.400916 5 7 0 -0.138185 0.060725 3.643565 6 7 0 -0.800864 0.081522 2.533135 7 6 0 2.186031 0.002473 4.481838 8 6 0 3.559707 -0.026861 4.219979 9 6 0 4.480627 -0.052193 5.257675 10 6 0 4.048413 -0.049128 6.579225 11 6 0 2.685272 -0.020391 6.851595 12 6 0 1.762150 0.005209 5.815274 13 1 0 0.700967 0.027459 6.023811 14 1 0 2.337802 -0.017896 7.877834 15 1 0 4.768779 -0.069100 7.388066 16 1 0 5.540637 -0.074646 5.033856 17 1 0 3.919389 -0.029989 3.197660 18 1 0 2.223196 0.020617 1.397516 19 6 0 -1.629060 0.054209 -0.428724 20 6 0 -1.774845 0.158613 -1.918698 21 6 0 -3.070008 0.109443 -2.442504 22 6 0 -3.280759 0.194551 -3.809250 23 6 0 -2.199607 0.325151 -4.675463 24 6 0 -0.906483 0.370610 -4.168380 25 6 0 -0.694686 0.289185 -2.798478 26 1 0 0.321718 0.325822 -2.429138 27 1 0 -0.062940 0.470697 -4.840142 28 1 0 -2.365163 0.390961 -5.744066 29 1 0 -4.289112 0.158141 -4.203058 30 1 0 -3.897576 0.005263 -1.753610 31 8 0 -2.585159 -0.122857 0.279061 32 1 0 0.291561 0.995461 -0.307888 33 1 0 0.336064 -0.759811 -0.361698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464551 0.000000 3 C 2.478064 1.356584 0.000000 4 C 3.590513 2.176703 1.378685 0.000000 5 N 3.557083 2.131926 2.197719 1.359862 0.000000 6 N 2.523664 1.350150 2.213857 2.181092 1.293302 7 C 4.992524 3.621414 2.588155 1.463691 2.471452 8 C 5.575623 4.389337 3.107575 2.498933 3.743571 9 C 6.963206 5.759239 4.493301 3.770954 4.894029 10 C 7.749593 6.417057 5.286669 4.268981 5.114467 11 C 7.347655 5.923260 5.001122 3.757290 4.274336 12 C 6.049535 4.602960 3.806237 2.479175 2.886291 13 H 6.002397 4.539753 4.045982 2.669853 2.524056 14 H 8.188658 6.737436 5.929114 4.619611 4.905683 15 H 8.822188 7.498463 6.353276 5.352283 6.173851 16 H 7.565346 6.478535 5.152703 4.639279 5.848098 17 H 5.148095 4.173912 2.818230 2.728132 4.083009 18 H 2.738936 2.130825 1.075010 2.249813 3.259212 19 C 1.537897 2.606396 3.867048 4.761037 4.336621 20 C 2.562795 3.920188 5.040851 6.096031 5.798880 21 C 3.840073 5.076157 6.292598 7.237443 6.755605 22 C 4.980007 6.314580 7.458051 8.490366 8.089383 23 C 5.177805 6.616845 7.595714 8.767498 8.574707 24 C 4.325611 5.788921 6.607465 7.864192 7.855749 25 C 2.937320 4.400781 5.252527 6.487501 6.470070 26 H 2.576206 3.968949 4.587469 5.903188 6.095860 27 H 4.942858 6.379870 7.029418 8.348840 8.493940 28 H 6.233813 7.681281 8.626515 9.821808 9.653813 29 H 5.940273 7.214535 8.410262 9.378791 8.877453 30 H 4.148534 5.167491 6.473919 7.249131 6.577658 31 O 2.421797 2.962604 4.314791 4.908455 4.164285 32 H 1.092083 2.065933 2.742938 3.938523 4.083184 33 H 1.093707 2.071295 2.719257 3.940351 4.115862 6 7 8 9 10 6 N 0.000000 7 C 3.567245 0.000000 8 C 4.676726 1.398719 0.000000 9 C 5.944337 2.422825 1.387641 0.000000 10 C 6.316914 2.805381 2.409433 1.390436 0.000000 11 C 5.550912 2.421881 2.773099 2.401018 1.390383 12 C 4.165009 1.399190 2.403582 2.775668 2.411135 13 H 3.800426 2.140962 3.380703 3.857348 3.394075 14 H 6.198945 3.399447 3.856557 3.384983 2.147918 15 H 7.390127 3.888685 3.391226 2.149857 1.083305 16 H 6.818551 3.400596 2.142140 1.083615 2.148384 17 H 4.768105 2.157475 1.083752 2.135215 3.384080 18 H 3.230833 3.084600 3.123270 4.472374 5.494215 19 C 3.075591 6.218618 6.967088 8.347139 9.019741 20 C 4.557785 7.528598 8.134814 9.522379 10.303795 21 C 5.468709 8.693900 9.400020 10.785684 11.492983 22 C 6.810911 9.933017 10.550333 11.937719 12.715996 23 C 7.347090 10.158450 10.602948 11.976441 12.878115 24 C 6.708579 9.193772 9.511541 10.865092 11.842220 25 C 5.336712 7.834777 8.213311 9.581336 10.514407 26 H 5.093529 7.165320 7.404034 8.747944 9.755996 27 H 7.420324 9.600855 9.770207 11.085275 12.148061 28 H 8.429404 11.199706 11.600037 12.965320 13.899321 29 H 7.586174 10.834165 11.514588 12.901861 13.631394 30 H 5.288820 8.711549 9.554887 10.925003 11.514244 31 O 2.882070 6.359504 7.300645 8.643895 9.148867 32 H 3.178064 5.245619 5.676927 7.044242 7.914381 33 H 3.221880 5.240544 5.649854 7.018225 7.903355 11 12 13 14 15 11 C 0.000000 12 C 1.388082 0.000000 13 H 2.150577 1.081707 0.000000 14 H 1.083471 2.141510 2.473597 0.000000 15 H 2.152017 3.393968 4.291574 2.480352 0.000000 16 H 3.385296 3.859270 4.940936 4.283642 2.477519 17 H 3.856732 3.392171 4.283535 4.940202 4.275804 18 H 5.473771 4.441778 4.870302 6.481446 6.509588 19 C 8.462982 7.105646 6.860390 9.205438 10.101968 20 C 9.840870 8.505774 8.320475 10.626244 11.379224 21 C 10.932538 9.568255 9.268521 11.652039 12.574521 22 C 12.218565 10.867301 10.609955 12.969244 13.792914 23 C 12.524157 11.218442 11.089474 13.352566 13.937094 24 C 11.597130 10.340622 10.323876 12.481490 12.882290 25 C 10.229558 8.961775 8.935834 11.102879 11.564752 26 H 9.583228 8.375439 8.466712 10.507922 10.784703 27 H 12.020422 10.820606 10.899794 12.951803 13.159254 28 H 13.576700 12.280141 12.166192 14.416699 14.951846 29 H 13.072079 11.705047 11.380106 13.780237 14.712280 30 H 10.834393 9.450952 9.035229 11.473673 12.596883 31 O 8.425327 7.040252 6.619923 9.054717 10.228453 32 H 7.617086 6.374664 6.418338 8.498237 8.966966 33 H 7.622146 6.385449 6.444197 8.511597 8.954602 16 17 18 19 20 16 H 0.000000 17 H 2.449909 0.000000 18 H 4.923156 2.473894 0.000000 19 C 9.014485 6.628954 4.263350 0.000000 20 C 10.094984 7.657479 5.196215 1.500726 0.000000 21 C 11.404958 8.982347 6.540004 2.476831 1.397940 22 C 12.493599 10.049345 7.578534 3.765072 2.417282 23 C 12.423449 9.977690 7.518976 4.293452 2.794264 24 C 11.244766 8.815218 6.395043 3.821944 2.420757 25 C 10.017838 7.572663 5.117863 2.558125 1.399217 26 H 9.115579 6.688101 4.283929 2.807306 2.164275 27 H 11.366324 8.984202 6.658631 4.699661 3.400420 28 H 13.374680 10.937425 8.496610 5.376627 3.877615 29 H 13.490691 11.053755 8.590430 4.618688 3.397033 30 H 11.625659 9.253175 6.884306 2.627524 2.134656 31 O 9.414827 7.129936 4.938805 1.202679 2.359232 32 H 7.565194 5.147966 2.754984 2.142275 2.750465 33 H 7.527884 5.103125 2.695397 2.128106 2.779153 21 22 23 24 25 21 C 0.000000 22 C 1.385515 0.000000 23 C 2.406290 1.391500 0.000000 24 C 2.779873 2.407729 1.389737 0.000000 25 C 2.408564 2.778200 2.406066 1.388567 0.000000 26 H 3.398648 3.860024 3.376841 2.129659 1.082049 27 H 3.862853 3.390186 2.147941 1.082980 2.144864 28 H 3.387679 2.149513 1.083352 2.147312 3.387823 29 H 2.141993 1.083137 2.148742 3.389473 3.861336 30 H 1.081803 2.154518 3.394503 3.861506 3.380956 31 O 2.774159 4.159194 4.989656 4.779246 3.635232 32 H 4.079432 5.065813 5.072568 4.090128 2.770298 33 H 4.084934 5.087026 5.120092 4.160842 2.846179 26 27 28 29 30 26 H 0.000000 27 H 2.445790 0.000000 28 H 4.267590 2.474605 0.000000 29 H 4.943143 4.285335 2.475983 0.000000 30 H 4.285037 4.944466 4.291945 2.485250 0.000000 31 O 3.998199 5.737607 6.049005 4.803312 2.422933 32 H 2.224642 4.576284 6.080760 6.070916 4.540867 33 H 2.335191 4.661525 6.131133 6.082017 4.521777 31 32 33 31 O 0.000000 32 H 3.141761 0.000000 33 H 3.057749 1.756661 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234921 0.277418 0.027600 2 7 0 -0.144848 -0.213129 0.004987 3 6 0 -1.220281 0.612811 0.044816 4 6 0 -2.321471 -0.214680 -0.013595 5 7 0 -1.850783 -1.488073 -0.092005 6 7 0 -0.557533 -1.495629 -0.083275 7 6 0 -3.753837 0.086402 -0.005484 8 6 0 -4.226213 1.400587 0.073224 9 6 0 -5.587998 1.667144 0.079327 10 6 0 -6.506800 0.626027 0.007277 11 6 0 -6.048838 -0.684434 -0.070997 12 6 0 -4.687114 -0.953572 -0.077487 13 1 0 -4.327588 -1.971978 -0.138149 14 1 0 -6.756316 -1.503095 -0.127389 15 1 0 -7.569553 0.835980 0.012331 16 1 0 -5.933771 2.692269 0.140818 17 1 0 -3.528325 2.227751 0.130420 18 1 0 -1.115753 1.680713 0.110445 19 6 0 2.413255 -0.710615 0.048755 20 6 0 3.772979 -0.077061 0.004701 21 6 0 4.880384 -0.929476 0.040456 22 6 0 6.166500 -0.415139 0.008554 23 6 0 6.366824 0.960421 -0.054514 24 6 0 5.274771 1.819376 -0.085897 25 6 0 3.985492 1.304511 -0.057782 26 1 0 3.152328 1.994495 -0.082094 27 1 0 5.427514 2.890475 -0.133473 28 1 0 7.372764 1.361856 -0.078747 29 1 0 7.016656 -1.085793 0.033918 30 1 0 4.704682 -1.995679 0.091822 31 8 0 2.284839 -1.900404 0.168532 32 1 0 1.356063 0.925280 -0.843172 33 1 0 1.339291 0.910470 0.913347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4840697 0.1112077 0.1035772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1318.7707654621 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.13D-06 NBF= 618 NBsUse= 615 1.00D-06 EigRej= 9.75D-07 NBFU= 615 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002948 -0.000273 -0.001404 Ang= -0.38 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) = -857.203576429 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0040 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 0.000398804 0.002821958 0.002504816 2 7 0.002113793 -0.000801644 -0.000966408 3 6 0.003107623 -0.000910146 0.000805483 4 6 0.003127659 0.000321660 -0.004823784 5 7 -0.005096390 0.000255306 0.004605455 6 7 -0.007851253 0.000550660 -0.004041483 7 6 0.001310451 -0.000065577 0.000593410 8 6 0.000363348 0.000001652 -0.001023821 9 6 0.001169608 -0.000018447 -0.000216355 10 6 0.000638093 -0.000024228 0.000536271 11 6 -0.000472717 0.000018804 0.000390928 12 6 -0.001137369 0.000008392 0.000218299 13 1 -0.000182913 0.000001260 0.000205508 14 1 -0.000157511 0.000001158 0.000103198 15 1 -0.000005612 -0.000001882 0.000135928 16 1 0.000069515 0.000000087 -0.000098774 17 1 -0.000188490 -0.000002028 -0.000340480 18 1 0.000910672 -0.000158818 -0.000408742 19 6 0.004828333 -0.006389415 0.001216265 20 6 0.001036062 0.001923769 -0.001385154 21 6 -0.000708795 0.000265244 0.000679870 22 6 -0.001102396 -0.000202904 -0.000172245 23 6 0.000061577 0.000091904 -0.001033530 24 6 0.000260557 -0.000032106 -0.000677415 25 6 0.000614667 0.000243297 0.000838687 26 1 0.000150795 0.000206241 -0.000304382 27 1 0.000220774 -0.000030544 0.000018655 28 1 0.000024000 0.000018481 -0.000128039 29 1 -0.000142178 -0.000014328 0.000038936 30 1 -0.000345435 -0.000034031 0.000047994 31 8 -0.002671851 0.001559420 0.004068627 32 1 -0.000126168 0.000355371 -0.001016626 33 1 -0.000217247 0.000041435 -0.000371093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851253 RMS 0.001752037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009120609 RMS 0.001513825 Search for a local minimum. Step number 4 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.99D-03 DEPred=-5.61D-03 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.4270D+00 7.3467D-01 Trust test= 7.11D-01 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00237 0.00238 0.00275 Eigenvalues --- 0.00699 0.00993 0.01150 0.01281 0.01285 Eigenvalues --- 0.01505 0.01607 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03763 0.06105 Eigenvalues --- 0.10930 0.13880 0.15800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.19510 0.22000 Eigenvalues --- 0.22000 0.22001 0.22052 0.23460 0.23523 Eigenvalues --- 0.23929 0.24446 0.24982 0.24999 0.25000 Eigenvalues --- 0.25103 0.25394 0.28064 0.28423 0.29103 Eigenvalues --- 0.29818 0.34781 0.34799 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34879 0.36808 Eigenvalues --- 0.38181 0.38215 0.38240 0.38477 0.38493 Eigenvalues --- 0.39983 0.41722 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41894 Eigenvalues --- 0.49205 0.54108 0.75041 RFO step: Lambda=-2.40634512D-03 EMin= 2.22554952D-03 Quartic linear search produced a step of -0.16408. Iteration 1 RMS(Cart)= 0.14489119 RMS(Int)= 0.00751927 Iteration 2 RMS(Cart)= 0.03192920 RMS(Int)= 0.00253225 Iteration 3 RMS(Cart)= 0.00040768 RMS(Int)= 0.00252828 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00252828 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00252828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 -0.00466 -0.00370 -0.00319 -0.00689 2.76071 R2 2.90620 -0.00311 -0.00501 0.00535 0.00034 2.90655 R3 2.06374 0.00061 -0.00031 0.00209 0.00178 2.06552 R4 2.06681 0.00002 -0.00033 0.00094 0.00061 2.06741 R5 2.56357 0.00076 -0.00508 0.01039 0.00530 2.56888 R6 2.55141 0.00254 -0.00257 0.00834 0.00576 2.55718 R7 2.60534 -0.00166 -0.00366 0.00258 -0.00108 2.60425 R8 2.03148 0.00098 -0.00023 0.00177 0.00154 2.03301 R9 2.56977 0.00743 -0.00390 0.01995 0.01606 2.58583 R10 2.76597 0.00132 -0.00216 0.00556 0.00340 2.76937 R11 2.44399 0.00296 -0.00622 0.01669 0.01048 2.45447 R12 2.64320 0.00089 -0.00138 0.00336 0.00198 2.64517 R13 2.64409 0.00077 -0.00153 0.00332 0.00179 2.64588 R14 2.62226 0.00091 -0.00129 0.00259 0.00130 2.62357 R15 2.04800 0.00026 -0.00042 0.00092 0.00050 2.04849 R16 2.62754 0.00115 -0.00111 0.00265 0.00155 2.62909 R17 2.04774 0.00009 -0.00021 0.00025 0.00004 2.04777 R18 2.62744 0.00131 -0.00136 0.00348 0.00213 2.62957 R19 2.04715 0.00010 -0.00016 0.00016 -0.00000 2.04715 R20 2.62309 0.00055 -0.00111 0.00151 0.00040 2.62350 R21 2.04746 0.00015 -0.00020 0.00036 0.00015 2.04762 R22 2.04413 0.00022 -0.00001 -0.00003 -0.00004 2.04409 R23 2.83596 0.00222 -0.00168 0.00653 0.00485 2.84081 R24 2.27273 0.00429 -0.00261 0.00722 0.00461 2.27734 R25 2.64172 0.00131 -0.00150 0.00407 0.00256 2.64429 R26 2.64414 0.00073 -0.00048 0.00072 0.00024 2.64438 R27 2.61824 0.00086 -0.00126 0.00228 0.00102 2.61927 R28 2.04431 0.00030 -0.00030 0.00088 0.00058 2.04489 R29 2.62955 0.00115 -0.00111 0.00284 0.00174 2.63129 R30 2.04683 0.00012 -0.00021 0.00030 0.00009 2.04692 R31 2.62622 0.00094 -0.00136 0.00293 0.00157 2.62779 R32 2.04724 0.00012 -0.00017 0.00023 0.00006 2.04730 R33 2.62401 0.00116 -0.00125 0.00291 0.00166 2.62567 R34 2.04654 0.00016 -0.00016 0.00027 0.00011 2.04664 R35 2.04478 0.00004 -0.00037 0.00058 0.00021 2.04499 A1 2.10234 -0.00912 -0.01548 0.01645 0.00109 2.10343 A2 1.86596 0.00329 0.00185 0.00384 0.00577 1.87173 A3 1.87159 0.00305 0.00113 0.00183 0.00302 1.87461 A4 1.88294 0.00241 0.00333 -0.00300 0.00048 1.88342 A5 1.86252 0.00190 0.00407 -0.01094 -0.00670 1.85582 A6 1.86689 -0.00094 0.00673 -0.01141 -0.00456 1.86232 A7 2.14418 0.00262 0.00015 0.00524 0.00541 2.14959 A8 2.22325 -0.00701 -0.00336 -0.01065 -0.01399 2.20926 A9 1.91552 0.00439 0.00325 0.00541 0.00865 1.92417 A10 1.84058 -0.00206 -0.00391 0.00121 -0.00273 1.83785 A11 2.12883 0.00124 0.00131 0.00176 0.00308 2.13192 A12 2.31377 0.00082 0.00260 -0.00297 -0.00036 2.31342 A13 1.86295 0.00190 0.00260 -0.00080 0.00178 1.86474 A14 2.28887 -0.00251 -0.00318 0.00361 0.00043 2.28930 A15 2.13136 0.00060 0.00057 -0.00279 -0.00221 2.12914 A16 1.92964 -0.00140 -0.00037 -0.00027 -0.00064 1.92900 A17 1.87605 -0.00283 -0.00157 -0.00547 -0.00705 1.86900 A18 2.12242 -0.00090 0.00032 -0.00235 -0.00203 2.12040 A19 2.09389 0.00028 -0.00126 0.00335 0.00209 2.09598 A20 2.06687 0.00062 0.00094 -0.00100 -0.00006 2.06681 A21 2.10849 -0.00011 -0.00086 0.00197 0.00110 2.10959 A22 2.09741 -0.00024 0.00062 -0.00231 -0.00169 2.09572 A23 2.07729 0.00035 0.00024 0.00034 0.00059 2.07787 A24 2.09951 -0.00036 0.00022 -0.00142 -0.00120 2.09831 A25 2.08877 0.00010 -0.00008 0.00020 0.00012 2.08889 A26 2.09490 0.00026 -0.00014 0.00122 0.00108 2.09598 A27 2.08403 0.00016 0.00034 -0.00040 -0.00006 2.08397 A28 2.09775 0.00002 -0.00013 0.00053 0.00040 2.09816 A29 2.10141 -0.00018 -0.00021 -0.00013 -0.00034 2.10106 A30 2.10149 0.00018 -0.00039 0.00167 0.00128 2.10277 A31 2.09441 0.00003 0.00005 0.00009 0.00014 2.09455 A32 2.08728 -0.00021 0.00034 -0.00176 -0.00142 2.08586 A33 2.10597 -0.00049 -0.00025 -0.00082 -0.00107 2.10491 A34 2.07255 0.00042 0.00056 -0.00002 0.00054 2.07309 A35 2.10466 0.00008 -0.00031 0.00084 0.00053 2.10519 A36 2.00709 0.00198 0.00421 0.00073 -0.01387 1.99322 A37 2.15932 -0.00275 -0.00643 0.01930 -0.00641 2.15291 A38 2.11450 0.00090 0.00260 0.00224 -0.01417 2.10032 A39 2.04831 -0.00116 0.00031 -0.00494 -0.00463 2.04368 A40 2.16008 0.00117 -0.00065 0.00571 0.00506 2.16513 A41 2.07476 -0.00001 0.00034 -0.00073 -0.00040 2.07437 A42 2.10411 0.00017 -0.00052 0.00163 0.00111 2.10522 A43 2.06409 0.00010 0.00084 -0.00175 -0.00091 2.06318 A44 2.11499 -0.00027 -0.00033 0.00013 -0.00020 2.11479 A45 2.09630 -0.00013 0.00033 -0.00112 -0.00080 2.09551 A46 2.09232 -0.00002 -0.00020 0.00012 -0.00008 2.09223 A47 2.09457 0.00016 -0.00012 0.00100 0.00088 2.09545 A48 2.09311 -0.00011 0.00021 -0.00071 -0.00049 2.09262 A49 2.09554 0.00010 -0.00007 0.00055 0.00048 2.09602 A50 2.09453 0.00001 -0.00014 0.00015 0.00002 2.09455 A51 2.09437 0.00027 -0.00031 0.00147 0.00116 2.09554 A52 2.09607 0.00002 -0.00005 0.00049 0.00045 2.09652 A53 2.09274 -0.00029 0.00035 -0.00197 -0.00161 2.09113 A54 2.10370 -0.00019 -0.00006 -0.00052 -0.00058 2.10312 A55 2.11027 0.00046 -0.00029 0.00298 0.00269 2.11296 A56 2.06921 -0.00027 0.00035 -0.00246 -0.00211 2.06711 D1 3.08977 -0.00073 0.00666 -0.02841 -0.02177 3.06800 D2 -0.07742 -0.00073 0.01044 -0.02799 -0.01755 -0.09496 D3 -1.03889 -0.00129 0.00171 -0.01669 -0.01502 -1.05391 D4 2.07711 -0.00128 0.00549 -0.01627 -0.01079 2.06631 D5 0.95834 0.00066 0.01102 -0.02711 -0.01605 0.94229 D6 -2.20885 0.00066 0.01480 -0.02668 -0.01182 -2.22067 D7 3.09295 -0.00109 -0.00546 -0.22829 -0.23318 2.85977 D8 -0.12062 0.00097 0.00496 0.12233 0.12670 0.00608 D9 0.94656 -0.00086 0.00048 -0.24351 -0.24250 0.70405 D10 -2.26701 0.00119 0.01090 0.10711 0.11738 -2.14964 D11 -1.05441 -0.00187 -0.01132 -0.22351 -0.23419 -1.28860 D12 2.01520 0.00019 -0.00090 0.12711 0.12569 2.14089 D13 3.12683 -0.00033 0.00181 -0.01057 -0.00880 3.11804 D14 -0.01632 -0.00022 0.00222 -0.00635 -0.00416 -0.02048 D15 0.00685 -0.00018 -0.00138 -0.01071 -0.01212 -0.00526 D16 -3.13631 -0.00008 -0.00097 -0.00649 -0.00748 3.13940 D17 -3.12456 0.00018 -0.00208 0.01079 0.00869 -3.11587 D18 -0.00581 0.00018 0.00129 0.01120 0.01247 0.00666 D19 -0.00530 0.00013 0.00095 0.00634 0.00726 0.00196 D20 3.13939 0.00007 0.00054 0.00190 0.00242 -3.14138 D21 3.13810 0.00001 0.00048 0.00147 0.00192 3.14002 D22 -0.00040 -0.00005 0.00006 -0.00297 -0.00292 -0.00332 D23 0.00194 -0.00001 -0.00019 0.00036 0.00018 0.00212 D24 3.14078 0.00004 0.00017 0.00433 0.00448 -3.13793 D25 -0.00156 0.00004 0.00019 0.00282 0.00300 0.00144 D26 3.14009 0.00004 0.00017 0.00300 0.00316 -3.13994 D27 -3.13965 -0.00003 -0.00027 -0.00221 -0.00247 3.14106 D28 0.00200 -0.00003 -0.00030 -0.00202 -0.00231 -0.00031 D29 0.00230 -0.00011 -0.00065 -0.00701 -0.00763 -0.00533 D30 3.14128 0.00000 0.00001 0.00005 0.00006 3.14134 D31 -0.00021 -0.00000 0.00000 -0.00005 -0.00004 -0.00026 D32 -0.00038 -0.00000 0.00004 -0.00013 -0.00009 -0.00047 D33 3.14132 -0.00001 0.00003 -0.00023 -0.00020 3.14112 D34 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D35 0.00034 -0.00000 -0.00002 -0.00006 -0.00008 0.00026 D36 0.00019 0.00000 -0.00003 0.00017 0.00014 0.00033 D37 -3.14119 0.00000 -0.00005 0.00012 0.00007 -3.14112 D38 0.00031 0.00000 -0.00003 0.00008 0.00005 0.00037 D39 -3.14151 -0.00000 -0.00001 -0.00000 -0.00001 -3.14152 D40 -3.14138 0.00000 -0.00002 0.00018 0.00015 -3.14123 D41 -0.00002 0.00000 -0.00000 0.00010 0.00009 0.00008 D42 -0.00005 -0.00000 0.00001 -0.00006 -0.00005 -0.00011 D43 3.14141 -0.00000 0.00002 -0.00006 -0.00004 3.14137 D44 -3.14142 0.00000 -0.00001 0.00002 0.00001 -3.14141 D45 0.00005 0.00000 -0.00000 0.00003 0.00002 0.00007 D46 -0.00014 0.00000 0.00000 0.00009 0.00010 -0.00004 D47 3.14144 -0.00000 0.00002 -0.00004 -0.00002 3.14142 D48 3.14159 0.00000 -0.00001 0.00009 0.00009 -3.14151 D49 -0.00003 -0.00000 0.00001 -0.00004 -0.00003 -0.00006 D50 0.00007 -0.00000 0.00001 -0.00015 -0.00014 -0.00008 D51 3.14144 -0.00000 0.00003 -0.00010 -0.00007 3.14137 D52 -3.14151 -0.00000 -0.00001 -0.00002 -0.00003 -3.14153 D53 -0.00013 0.00000 0.00002 0.00003 0.00005 -0.00008 D54 3.12645 0.00084 0.00256 0.13449 0.13542 -3.02132 D55 -0.00523 0.00076 0.00172 0.13020 0.13028 0.12505 D56 0.05481 -0.00099 -0.00752 -0.20704 -0.21293 -0.15812 D57 -3.07687 -0.00107 -0.00836 -0.21133 -0.21806 2.98825 D58 -3.13714 0.00008 -0.00046 0.00262 0.00218 -3.13496 D59 0.00614 -0.00002 -0.00053 -0.00120 -0.00171 0.00442 D60 -0.00495 0.00016 0.00033 0.00673 0.00706 0.00211 D61 3.13832 0.00006 0.00027 0.00291 0.00317 3.14150 D62 3.13329 -0.00009 0.00079 -0.00243 -0.00163 3.13167 D63 -0.00492 -0.00007 0.00050 -0.00167 -0.00116 -0.00607 D64 0.00175 -0.00016 -0.00007 -0.00676 -0.00682 -0.00507 D65 -3.13646 -0.00014 -0.00035 -0.00600 -0.00635 3.14038 D66 0.00426 -0.00007 -0.00032 -0.00300 -0.00332 0.00094 D67 -3.13853 -0.00007 -0.00021 -0.00264 -0.00285 -3.14138 D68 -3.13907 0.00002 -0.00026 0.00094 0.00069 -3.13838 D69 0.00133 0.00003 -0.00014 0.00129 0.00115 0.00248 D70 -0.00030 -0.00002 0.00005 -0.00083 -0.00079 -0.00109 D71 3.14087 0.00001 0.00007 0.00033 0.00039 3.14126 D72 -3.14069 -0.00003 -0.00007 -0.00118 -0.00125 3.14124 D73 0.00047 -0.00000 -0.00005 -0.00002 -0.00007 0.00040 D74 -0.00288 0.00002 0.00022 0.00081 0.00102 -0.00186 D75 3.13998 0.00003 0.00012 0.00129 0.00141 3.14139 D76 3.13914 -0.00001 0.00020 -0.00035 -0.00016 3.13898 D77 -0.00119 0.00000 0.00010 0.00013 0.00023 -0.00095 D78 0.00214 0.00007 -0.00021 0.00304 0.00284 0.00498 D79 3.14043 0.00005 0.00007 0.00231 0.00239 -3.14037 D80 -3.14072 0.00006 -0.00011 0.00256 0.00245 -3.13827 D81 -0.00243 0.00005 0.00017 0.00183 0.00200 -0.00043 Item Value Threshold Converged? Maximum Force 0.009121 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.808572 0.001800 NO RMS Displacement 0.168417 0.001200 NO Predicted change in Energy=-1.382459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156993 -0.200938 0.058979 2 7 0 0.116026 -0.133643 1.492566 3 6 0 1.372596 -0.136943 2.011186 4 6 0 1.203497 -0.031336 3.374800 5 7 0 -0.144294 0.027244 3.603794 6 7 0 -0.799635 -0.037460 2.484262 7 6 0 2.179407 0.016919 4.467012 8 6 0 3.555977 -0.044435 4.220778 9 6 0 4.469285 0.002653 5.265342 10 6 0 4.025396 0.111731 6.579364 11 6 0 2.659146 0.173206 6.836033 12 6 0 1.743917 0.126474 5.793185 13 1 0 0.681372 0.173885 5.990156 14 1 0 2.302583 0.258064 7.855713 15 1 0 4.738167 0.148253 7.394333 16 1 0 5.530732 -0.046237 5.052727 17 1 0 3.922746 -0.129894 3.204279 18 1 0 2.248090 -0.208515 1.390068 19 6 0 -1.603044 -0.290577 -0.457345 20 6 0 -1.756756 0.028934 -1.918227 21 6 0 -3.060851 0.111315 -2.418808 22 6 0 -3.286929 0.393992 -3.756768 23 6 0 -2.211939 0.598165 -4.617899 24 6 0 -0.910937 0.519329 -4.133276 25 6 0 -0.683724 0.239461 -2.791410 26 1 0 0.339151 0.185422 -2.442303 27 1 0 -0.072115 0.677318 -4.799900 28 1 0 -2.388090 0.818839 -5.663839 29 1 0 -4.301427 0.455106 -4.131394 30 1 0 -3.882802 -0.053382 -1.734532 31 8 0 -2.565746 -0.303836 0.267456 32 1 0 0.310728 0.673186 -0.401289 33 1 0 0.364481 -1.079348 -0.332630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460903 0.000000 3 C 2.480896 1.359391 0.000000 4 C 3.588087 2.176204 1.378112 0.000000 5 N 3.552173 2.133292 2.205519 1.368361 0.000000 6 N 2.514301 1.353199 2.225373 2.192175 1.298849 7 C 4.993694 3.623195 2.589537 1.465488 2.478879 8 C 5.579535 4.391396 3.107734 2.500003 3.752042 9 C 6.967791 5.762228 4.494275 3.773682 4.903719 10 C 7.752778 6.420194 5.288425 4.272331 5.123229 11 C 7.348407 5.925728 5.003055 3.760437 4.281116 12 C 6.049940 4.605758 3.809303 2.483051 2.892857 13 H 6.001850 4.543402 4.050507 2.674849 2.529417 14 H 8.188361 6.739741 5.931224 4.622805 4.911141 15 H 8.825641 7.501633 6.355051 5.355631 6.182334 16 H 7.570447 6.480850 5.152601 4.641187 5.857536 17 H 5.151915 4.173858 2.815455 2.726372 4.089636 18 H 2.748869 2.135839 1.075825 2.249829 3.267976 19 C 1.538079 2.604224 3.869325 4.757017 4.326870 20 C 2.553708 3.894516 5.025996 6.064888 5.752630 21 C 3.830055 5.044938 6.272314 7.195200 6.692167 22 C 4.970952 6.278058 7.433865 8.438252 8.011774 23 C 5.170547 6.579722 7.571924 8.714626 8.496901 24 C 4.319979 5.755964 6.587839 7.819544 7.790515 25 C 2.931913 4.373929 5.237848 6.454230 6.421421 26 H 2.579117 3.954084 4.583174 5.884961 6.067456 27 H 4.938345 6.347297 7.010071 8.303921 8.429109 28 H 6.226427 7.641463 8.600133 9.763160 9.568190 29 H 5.930089 7.175614 8.383098 9.321146 8.791925 30 H 4.137645 5.139186 6.454192 7.209452 6.517719 31 O 2.419946 2.953263 4.310334 4.892549 4.135721 32 H 1.093025 2.067745 2.757518 3.943633 4.082276 33 H 1.094028 2.070611 2.719907 3.943009 4.120538 6 7 8 9 10 6 N 0.000000 7 C 3.578959 0.000000 8 C 4.689018 1.399765 0.000000 9 C 5.957980 2.425093 1.388331 0.000000 10 C 6.330327 2.806901 2.409911 1.391255 0.000000 11 C 5.562864 2.422155 2.773307 2.402657 1.391509 12 C 4.176781 1.400138 2.405252 2.778774 2.413181 13 H 3.811737 2.142128 3.382561 3.860436 3.396105 14 H 6.209958 3.399503 3.856846 3.386718 2.149085 15 H 7.403413 3.890206 3.392072 2.150837 1.083305 16 H 6.831590 3.402709 2.142848 1.083635 2.149793 17 H 4.777850 2.157610 1.084016 2.136411 3.385280 18 H 3.242707 3.085956 3.122564 4.471694 5.494558 19 C 3.059834 6.216975 6.968566 8.349150 9.019781 20 C 4.505818 7.500987 8.118983 9.506205 10.278579 21 C 5.401419 8.653539 9.375008 10.759224 11.453471 22 C 6.732254 9.881982 10.519450 11.904221 12.664336 23 C 7.269065 10.107293 10.573741 11.944531 12.826522 24 C 6.641853 9.152464 9.490066 10.841944 11.802295 25 C 5.284206 7.805879 8.199173 9.566652 10.488257 26 H 5.061378 7.152172 7.402529 8.746382 9.745989 27 H 7.355216 9.559349 9.749698 11.062937 12.107731 28 H 8.345537 11.141780 11.566453 12.928138 13.839394 29 H 7.501471 10.776168 11.478114 12.861910 13.571080 30 H 5.225361 8.672628 9.528968 10.897648 11.475528 31 O 2.846811 6.344732 7.291881 8.635071 9.135427 32 H 3.172433 5.255759 5.692989 7.060731 7.927390 33 H 3.221114 5.247126 5.655990 7.025485 7.911804 11 12 13 14 15 11 C 0.000000 12 C 1.388294 0.000000 13 H 2.151069 1.081687 0.000000 14 H 1.083553 2.140899 2.472998 0.000000 15 H 2.152823 3.395539 4.293012 2.481330 0.000000 16 H 3.387380 3.862392 4.944039 4.286056 2.479739 17 H 3.857226 3.393443 4.284845 4.940777 4.277713 18 H 5.474780 4.444530 4.874592 6.482688 6.509912 19 C 8.460184 7.102478 6.855986 9.201188 10.102097 20 C 9.806022 8.469362 8.276956 10.585870 11.354383 21 C 10.879994 9.514349 9.204282 11.591106 12.534902 22 C 12.149567 10.797341 10.526081 12.888400 13.740800 23 C 12.453940 11.147284 11.003730 13.269800 13.885247 24 C 11.540842 10.282860 10.253714 12.414944 12.842734 25 C 10.191508 8.921966 8.887277 11.058011 11.539262 26 H 9.563997 8.354645 8.439408 10.483772 10.775533 27 H 11.962811 10.761731 10.828042 12.883304 13.119376 28 H 13.495860 12.199027 12.068685 14.321145 14.891242 29 H 12.992825 11.625465 11.285085 13.687312 14.650965 30 H 10.784387 9.399938 8.975196 11.416164 12.557784 31 O 8.406739 7.020829 6.597066 9.033162 10.214886 32 H 7.625213 6.381570 6.421624 8.503993 8.980506 33 H 7.630473 6.393939 6.453576 8.520205 8.963375 16 17 18 19 20 16 H 0.000000 17 H 2.451403 0.000000 18 H 4.921091 2.470226 0.000000 19 C 9.017280 6.630811 4.272107 0.000000 20 C 10.085005 7.649969 5.199999 1.503294 0.000000 21 C 11.387007 8.969276 6.541764 2.476703 1.399297 22 C 12.472054 10.035439 7.582174 3.767001 2.419696 23 C 12.405047 9.967492 7.525839 4.297770 2.796327 24 C 11.233770 8.810544 6.404415 3.827196 2.421226 25 C 10.011572 7.569959 5.126497 2.563971 1.399345 26 H 9.120397 6.695182 4.299569 2.817579 2.166096 27 H 11.357362 8.982059 6.669614 4.705141 3.400361 28 H 13.352935 10.925670 8.503366 5.380956 3.879709 29 H 13.463683 11.035911 8.592037 4.619086 3.399277 30 H 11.605238 9.237115 6.882952 2.623884 2.135554 31 O 9.408407 7.124304 4.943922 1.205118 2.354233 32 H 7.583686 5.166404 2.782037 2.143479 2.643984 33 H 7.533893 5.106118 2.697040 2.123409 2.870897 21 22 23 24 25 21 C 0.000000 22 C 1.386058 0.000000 23 C 2.407006 1.392420 0.000000 24 C 2.779929 2.408901 1.390569 0.000000 25 C 2.409561 2.780732 2.408354 1.389444 0.000000 26 H 3.400891 3.862613 3.378112 2.129226 1.082160 27 H 3.862966 3.391670 2.149008 1.083038 2.144718 28 H 3.388721 2.150657 1.083383 2.148095 3.389896 29 H 2.142469 1.083183 2.150142 3.391098 3.863914 30 H 1.082110 2.155144 3.395600 3.861858 3.381841 31 O 2.762878 4.147463 4.980510 4.773095 3.632333 32 H 3.969084 4.927507 4.914191 3.929868 2.624830 33 H 4.183624 5.218069 5.274042 4.315943 2.980535 26 27 28 29 30 26 H 0.000000 27 H 2.443229 0.000000 28 H 4.268180 2.475916 0.000000 29 H 4.945778 4.287582 2.478215 0.000000 30 H 4.287523 4.944870 4.293528 2.485710 0.000000 31 O 4.002574 5.732274 6.039224 4.789412 2.409424 32 H 2.098680 4.415242 5.916018 5.935757 4.459948 33 H 2.459878 4.820061 6.292976 6.209335 4.588828 31 32 33 31 O 0.000000 32 H 3.110610 0.000000 33 H 3.089944 1.754702 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237666 0.287513 0.308777 2 7 0 -0.133797 -0.197728 0.175093 3 6 0 -1.219326 0.619330 0.219676 4 6 0 -2.304924 -0.207401 0.026839 5 7 0 -1.815393 -1.476645 -0.120773 6 7 0 -0.519775 -1.478516 -0.029234 7 6 0 -3.740394 0.082432 -0.028637 8 6 0 -4.229776 1.384908 0.124351 9 6 0 -5.592419 1.644963 0.069230 10 6 0 -6.495510 0.607492 -0.139748 11 6 0 -6.020355 -0.691384 -0.292871 12 6 0 -4.658204 -0.953930 -0.238312 13 1 0 -4.286406 -1.962772 -0.356848 14 1 0 -6.714991 -1.506845 -0.455936 15 1 0 -7.558754 0.810548 -0.182527 16 1 0 -5.950224 2.660658 0.190074 17 1 0 -3.543081 2.207481 0.288409 18 1 0 -1.131399 1.680099 0.375999 19 6 0 2.415668 -0.700724 0.346000 20 6 0 3.757916 -0.069113 0.102429 21 6 0 4.853716 -0.929981 -0.024695 22 6 0 6.126201 -0.425575 -0.242672 23 6 0 6.324949 0.949411 -0.336201 24 6 0 5.244531 1.815968 -0.211871 25 6 0 3.968166 1.310780 0.003145 26 1 0 3.146352 2.008843 0.094803 27 1 0 5.395007 2.886084 -0.283833 28 1 0 7.319401 1.344205 -0.506263 29 1 0 6.965865 -1.102984 -0.339448 30 1 0 4.679329 -1.995051 0.053896 31 8 0 2.281096 -1.895451 0.263375 32 1 0 1.413992 0.990079 -0.509767 33 1 0 1.291461 0.865344 1.236201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4569520 0.1118987 0.1044647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1319.5238701770 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.13D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.98D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000210 0.000040 -0.000686 Ang= -0.08 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) = -857.199287669 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0041 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 0.002911491 -0.010298579 -0.000279833 2 7 -0.000035764 -0.003179457 -0.000131007 3 6 -0.000530633 0.000302134 0.001300065 4 6 -0.002530731 -0.000072928 -0.002471306 5 7 -0.002188528 -0.000622746 0.000101769 6 7 0.001896322 0.001957485 0.000209986 7 6 0.001186774 -0.000022219 0.000208006 8 6 -0.000087222 -0.000044227 -0.000788475 9 6 0.000238353 -0.000023031 0.000053278 10 6 -0.000024884 0.000004771 -0.000005123 11 6 0.000026648 0.000021369 0.000217028 12 6 -0.000549952 -0.000028545 -0.000601837 13 1 -0.000176197 0.000017645 0.000191228 14 1 -0.000022228 0.000006928 0.000093282 15 1 -0.000015047 0.000010598 0.000108877 16 1 0.000028883 -0.000003993 -0.000037896 17 1 -0.000124977 0.000001055 -0.000125334 18 1 0.000122823 -0.000071757 -0.000319629 19 6 0.001659036 0.039824110 0.006654836 20 6 -0.000564943 -0.010447051 -0.004613254 21 6 -0.000015567 -0.001105137 0.000016825 22 6 -0.000262638 0.000545631 0.000175024 23 6 0.000249667 0.000007199 -0.000324809 24 6 -0.000360503 0.000858154 -0.000207292 25 6 0.000185424 -0.001555553 -0.000358665 26 1 -0.000051039 -0.000610516 -0.000526244 27 1 0.000117582 0.000166998 -0.000008594 28 1 0.000025597 -0.000079753 -0.000107737 29 1 -0.000079497 0.000074912 0.000011758 30 1 -0.000153621 0.000033068 -0.000160422 31 8 -0.000760478 -0.015124892 0.001571476 32 1 -0.002812618 -0.000483127 0.000332125 33 1 0.002698467 -0.000058543 -0.000178104 ------------------------------------------------------------------- Cartesian Forces: Max 0.039824110 RMS 0.004684235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008375863 RMS 0.001925280 Search for a local minimum. Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 4.29D-03 DEPred=-1.38D-03 R=-3.10D+00 Trust test=-3.10D+00 RLast= 5.88D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00239 0.00702 Eigenvalues --- 0.00993 0.01147 0.01281 0.01282 0.01502 Eigenvalues --- 0.01606 0.01750 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03573 0.04089 0.05869 Eigenvalues --- 0.10922 0.14014 0.15307 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16891 0.21602 Eigenvalues --- 0.22000 0.22000 0.22001 0.22386 0.23459 Eigenvalues --- 0.23523 0.23665 0.24578 0.24880 0.25000 Eigenvalues --- 0.25218 0.25230 0.27640 0.28320 0.28971 Eigenvalues --- 0.29468 0.30415 0.34783 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34865 0.34892 Eigenvalues --- 0.37497 0.38214 0.38241 0.38478 0.38488 Eigenvalues --- 0.39440 0.41074 0.41739 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41791 Eigenvalues --- 0.45376 0.53590 0.74433 RFO step: Lambda=-1.84039881D-03 EMin= 2.24058932D-03 Quartic linear search produced a step of -0.81780. Iteration 1 RMS(Cart)= 0.15962746 RMS(Int)= 0.00559671 Iteration 2 RMS(Cart)= 0.01881766 RMS(Int)= 0.00013222 Iteration 3 RMS(Cart)= 0.00008434 RMS(Int)= 0.00012574 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76071 -0.00256 0.00564 -0.01312 -0.00748 2.75323 R2 2.90655 -0.00144 -0.00028 -0.01020 -0.01048 2.89606 R3 2.06552 -0.00173 -0.00146 0.00098 -0.00048 2.06504 R4 2.06741 0.00140 -0.00050 0.00048 -0.00001 2.06740 R5 2.56888 -0.00256 -0.00434 0.00400 -0.00034 2.56854 R6 2.55718 -0.00042 -0.00471 0.01342 0.00871 2.56589 R7 2.60425 -0.00158 0.00089 -0.00692 -0.00605 2.59821 R8 2.03301 0.00029 -0.00126 0.00380 0.00254 2.03556 R9 2.58583 0.00018 -0.01313 0.02531 0.01217 2.59799 R10 2.76937 -0.00019 -0.00278 0.01023 0.00745 2.77682 R11 2.45447 -0.00221 -0.00857 0.01970 0.01113 2.46560 R12 2.64517 -0.00009 -0.00162 0.00261 0.00100 2.64617 R13 2.64588 -0.00013 -0.00146 0.00168 0.00022 2.64609 R14 2.62357 0.00025 -0.00107 0.00313 0.00207 2.62563 R15 2.04849 0.00008 -0.00041 0.00026 -0.00015 2.04834 R16 2.62909 0.00038 -0.00127 0.00366 0.00239 2.63148 R17 2.04777 0.00004 -0.00003 0.00020 0.00017 2.04795 R18 2.62957 0.00025 -0.00174 0.00393 0.00219 2.63176 R19 2.04715 0.00007 0.00000 0.00032 0.00032 2.04747 R20 2.62350 0.00022 -0.00033 0.00201 0.00168 2.62517 R21 2.04762 0.00010 -0.00013 0.00047 0.00034 2.04796 R22 2.04409 0.00021 0.00003 0.00089 0.00092 2.04501 R23 2.84081 0.00345 -0.00397 0.00980 0.00583 2.84664 R24 2.27734 0.00172 -0.00377 0.01021 0.00644 2.28378 R25 2.64429 0.00046 -0.00210 0.00334 0.00125 2.64554 R26 2.64438 0.00066 -0.00020 0.00200 0.00181 2.64619 R27 2.61927 0.00026 -0.00084 0.00298 0.00214 2.62141 R28 2.04489 0.00001 -0.00047 0.00116 0.00068 2.04557 R29 2.63129 0.00024 -0.00142 0.00393 0.00251 2.63380 R30 2.04692 0.00007 -0.00007 0.00035 0.00028 2.04720 R31 2.62779 -0.00013 -0.00129 0.00301 0.00172 2.62952 R32 2.04730 0.00008 -0.00005 0.00039 0.00035 2.04764 R33 2.62567 0.00055 -0.00136 0.00377 0.00241 2.62808 R34 2.04664 0.00012 -0.00009 0.00058 0.00049 2.04713 R35 2.04499 -0.00019 -0.00017 0.00030 0.00013 2.04512 A1 2.10343 -0.00838 -0.00089 -0.04413 -0.04509 2.05834 A2 1.87173 0.00388 -0.00472 0.01808 0.01324 1.88497 A3 1.87461 0.00095 -0.00247 0.01027 0.00770 1.88232 A4 1.88342 0.00050 -0.00039 0.00753 0.00709 1.89051 A5 1.85582 0.00440 0.00548 0.00608 0.01146 1.86728 A6 1.86232 -0.00077 0.00373 0.00699 0.01055 1.87287 A7 2.14959 0.00234 -0.00442 0.00424 -0.00021 2.14938 A8 2.20926 -0.00284 0.01144 -0.02449 -0.01307 2.19619 A9 1.92417 0.00050 -0.00707 0.02013 0.01306 1.93723 A10 1.83785 -0.00110 0.00223 -0.01069 -0.00846 1.82939 A11 2.13192 0.00035 -0.00252 0.00546 0.00294 2.13486 A12 2.31342 0.00074 0.00029 0.00522 0.00551 2.31893 A13 1.86474 0.00174 -0.00146 0.01169 0.01023 1.87497 A14 2.28930 -0.00221 -0.00035 -0.02181 -0.02217 2.26714 A15 2.12914 0.00047 0.00181 0.01011 0.01193 2.14107 A16 1.92900 -0.00212 0.00053 -0.00597 -0.00542 1.92358 A17 1.86900 0.00099 0.00577 -0.01522 -0.00941 1.85959 A18 2.12040 -0.00056 0.00166 -0.00450 -0.00284 2.11755 A19 2.09598 -0.00014 -0.00171 0.00008 -0.00163 2.09435 A20 2.06681 0.00070 0.00005 0.00442 0.00447 2.07129 A21 2.10959 -0.00035 -0.00090 -0.00145 -0.00235 2.10725 A22 2.09572 0.00001 0.00138 -0.00141 -0.00003 2.09569 A23 2.07787 0.00034 -0.00048 0.00285 0.00238 2.08025 A24 2.09831 -0.00012 0.00098 -0.00186 -0.00088 2.09743 A25 2.08889 0.00003 -0.00010 0.00037 0.00027 2.08916 A26 2.09598 0.00009 -0.00088 0.00150 0.00061 2.09660 A27 2.08397 0.00017 0.00005 0.00155 0.00160 2.08556 A28 2.09816 -0.00000 -0.00033 0.00018 -0.00015 2.09801 A29 2.10106 -0.00017 0.00028 -0.00173 -0.00145 2.09962 A30 2.10277 -0.00006 -0.00105 0.00072 -0.00033 2.10244 A31 2.09455 0.00002 -0.00012 0.00034 0.00023 2.09478 A32 2.08586 0.00004 0.00116 -0.00106 0.00010 2.08597 A33 2.10491 -0.00035 0.00087 -0.00338 -0.00251 2.10240 A34 2.07309 0.00033 -0.00044 0.00401 0.00357 2.07666 A35 2.10519 0.00001 -0.00043 -0.00063 -0.00106 2.10413 A36 1.99322 0.00708 0.01135 0.01684 0.02869 2.02191 A37 2.15291 -0.00402 0.00524 -0.00947 -0.00370 2.14921 A38 2.10032 0.00019 0.01159 -0.00077 0.01132 2.11164 A39 2.04368 -0.00090 0.00379 -0.00439 -0.00060 2.04308 A40 2.16513 0.00147 -0.00414 0.00293 -0.00121 2.16392 A41 2.07437 -0.00057 0.00032 0.00149 0.00182 2.07619 A42 2.10522 0.00033 -0.00090 -0.00006 -0.00096 2.10426 A43 2.06318 0.00007 0.00074 0.00276 0.00350 2.06668 A44 2.11479 -0.00039 0.00016 -0.00270 -0.00254 2.11225 A45 2.09551 0.00010 0.00065 -0.00062 0.00003 2.09554 A46 2.09223 -0.00007 0.00007 -0.00060 -0.00054 2.09170 A47 2.09545 -0.00002 -0.00072 0.00123 0.00051 2.09595 A48 2.09262 -0.00018 0.00040 -0.00029 0.00011 2.09273 A49 2.09602 0.00013 -0.00039 0.00066 0.00027 2.09629 A50 2.09455 0.00005 -0.00001 -0.00037 -0.00038 2.09416 A51 2.09554 0.00021 -0.00095 0.00129 0.00034 2.09587 A52 2.09652 -0.00006 -0.00037 0.00059 0.00022 2.09674 A53 2.09113 -0.00015 0.00132 -0.00188 -0.00056 2.09057 A54 2.10312 0.00012 0.00048 -0.00181 -0.00133 2.10179 A55 2.11296 0.00029 -0.00220 0.00313 0.00093 2.11388 A56 2.06711 -0.00041 0.00172 -0.00131 0.00041 2.06752 D1 3.06800 0.00067 0.01781 -0.10109 -0.08327 2.98473 D2 -0.09496 0.00033 0.01435 -0.10885 -0.09442 -0.18939 D3 -1.05391 -0.00151 0.01228 -0.10794 -0.09575 -1.14966 D4 2.06631 -0.00186 0.00883 -0.11570 -0.10690 1.95941 D5 0.94229 -0.00006 0.01313 -0.08615 -0.07304 0.86925 D6 -2.22067 -0.00041 0.00967 -0.09391 -0.08420 -2.30487 D7 2.85977 0.00712 0.19070 -0.03387 0.15653 3.01630 D8 0.00608 -0.00549 -0.10361 -0.05935 -0.16259 -0.15650 D9 0.70405 0.00775 0.19832 -0.03173 0.16624 0.87030 D10 -2.14964 -0.00486 -0.09599 -0.05721 -0.15287 -2.30251 D11 -1.28860 0.00627 0.19152 -0.04623 0.14492 -1.14369 D12 2.14089 -0.00633 -0.10279 -0.07172 -0.17420 1.96670 D13 3.11804 0.00004 0.00719 -0.01798 -0.01086 3.10718 D14 -0.02048 -0.00014 0.00340 -0.01319 -0.00986 -0.03034 D15 -0.00526 0.00038 0.00991 -0.01087 -0.00091 -0.00617 D16 3.13940 0.00020 0.00612 -0.00609 0.00009 3.13949 D17 -3.11587 -0.00019 -0.00711 0.01618 0.00904 -3.10683 D18 0.00666 -0.00047 -0.01020 0.00917 -0.00106 0.00560 D19 0.00196 -0.00013 -0.00594 0.00833 0.00241 0.00437 D20 -3.14138 -0.00015 -0.00198 0.00139 -0.00056 3.14125 D21 3.14002 0.00007 -0.00157 0.00283 0.00124 3.14126 D22 -0.00332 0.00005 0.00239 -0.00412 -0.00172 -0.00504 D23 0.00212 -0.00016 -0.00015 -0.00309 -0.00325 -0.00113 D24 -3.13793 -0.00014 -0.00367 0.00312 -0.00050 -3.13843 D25 0.00144 0.00001 -0.00245 0.00472 0.00227 0.00371 D26 -3.13994 0.00001 -0.00258 0.00499 0.00241 -3.13753 D27 3.14106 -0.00001 0.00202 -0.00312 -0.00110 3.13997 D28 -0.00031 -0.00001 0.00189 -0.00285 -0.00096 -0.00127 D29 -0.00533 0.00039 0.00624 -0.00352 0.00269 -0.00264 D30 3.14134 0.00000 -0.00005 0.00018 0.00013 3.14147 D31 -0.00026 0.00000 0.00004 -0.00001 0.00002 -0.00023 D32 -0.00047 0.00000 0.00008 -0.00008 -0.00000 -0.00047 D33 3.14112 0.00000 0.00016 -0.00027 -0.00011 3.14101 D34 -3.14148 0.00000 0.00001 -0.00003 -0.00002 -3.14150 D35 0.00026 0.00000 0.00007 -0.00018 -0.00011 0.00015 D36 0.00033 0.00000 -0.00011 0.00023 0.00011 0.00044 D37 -3.14112 0.00000 -0.00006 0.00008 0.00002 -3.14110 D38 0.00037 -0.00001 -0.00004 -0.00002 -0.00006 0.00030 D39 -3.14152 -0.00000 0.00001 -0.00004 -0.00003 -3.14155 D40 -3.14123 -0.00001 -0.00013 0.00017 0.00005 -3.14118 D41 0.00008 -0.00000 -0.00008 0.00015 0.00007 0.00015 D42 -0.00011 0.00000 0.00004 -0.00003 0.00001 -0.00009 D43 3.14137 0.00000 0.00003 -0.00000 0.00003 3.14140 D44 -3.14141 -0.00000 -0.00001 -0.00001 -0.00002 -3.14142 D45 0.00007 -0.00000 -0.00002 0.00002 0.00000 0.00007 D46 -0.00004 0.00000 -0.00008 0.00018 0.00010 0.00006 D47 3.14142 -0.00000 0.00002 -0.00003 -0.00002 3.14140 D48 -3.14151 0.00000 -0.00007 0.00015 0.00008 -3.14143 D49 -0.00006 -0.00000 0.00003 -0.00006 -0.00004 -0.00010 D50 -0.00008 -0.00000 0.00012 -0.00028 -0.00016 -0.00024 D51 3.14137 -0.00000 0.00006 -0.00013 -0.00007 3.14130 D52 -3.14153 -0.00000 0.00002 -0.00007 -0.00005 -3.14158 D53 -0.00008 -0.00000 -0.00004 0.00008 0.00005 -0.00004 D54 -3.02132 -0.00492 -0.11074 -0.01156 -0.12284 3.13903 D55 0.12505 -0.00480 -0.10655 -0.01869 -0.12576 -0.00071 D56 -0.15812 0.00646 0.17414 0.01138 0.18604 0.02792 D57 2.98825 0.00659 0.17833 0.00425 0.18311 -3.11182 D58 -3.13496 -0.00054 -0.00178 -0.00167 -0.00346 -3.13843 D59 0.00442 -0.00011 0.00140 -0.00387 -0.00248 0.00195 D60 0.00211 -0.00065 -0.00578 0.00508 -0.00070 0.00141 D61 3.14150 -0.00022 -0.00260 0.00288 0.00029 -3.14140 D62 3.13167 0.00058 0.00133 0.00345 0.00477 3.13643 D63 -0.00607 0.00040 0.00094 0.00202 0.00295 -0.00312 D64 -0.00507 0.00071 0.00558 -0.00378 0.00179 -0.00328 D65 3.14038 0.00053 0.00519 -0.00521 -0.00002 3.14036 D66 0.00094 0.00027 0.00271 -0.00295 -0.00024 0.00070 D67 -3.14138 0.00028 0.00233 -0.00199 0.00034 -3.14104 D68 -3.13838 -0.00017 -0.00056 -0.00069 -0.00126 -3.13964 D69 0.00248 -0.00015 -0.00094 0.00026 -0.00068 0.00180 D70 -0.00109 0.00006 0.00064 -0.00054 0.00010 -0.00098 D71 3.14126 -0.00004 -0.00032 0.00031 -0.00001 3.14125 D72 3.14124 0.00004 0.00102 -0.00150 -0.00048 3.14076 D73 0.00040 -0.00005 0.00006 -0.00064 -0.00059 -0.00019 D74 -0.00186 -0.00000 -0.00084 0.00182 0.00099 -0.00087 D75 3.14139 -0.00010 -0.00115 0.00126 0.00010 3.14150 D76 3.13898 0.00010 0.00013 0.00097 0.00110 3.14007 D77 -0.00095 -0.00001 -0.00019 0.00040 0.00021 -0.00074 D78 0.00498 -0.00039 -0.00232 0.00037 -0.00195 0.00303 D79 -3.14037 -0.00021 -0.00195 0.00178 -0.00018 -3.14055 D80 -3.13827 -0.00029 -0.00201 0.00093 -0.00107 -3.13934 D81 -0.00043 -0.00011 -0.00164 0.00234 0.00070 0.00026 Item Value Threshold Converged? Maximum Force 0.008376 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.693634 0.001800 NO RMS Displacement 0.156109 0.001200 NO Predicted change in Energy=-1.328619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072254 0.054440 0.041032 2 7 0 0.168271 0.059454 1.477977 3 6 0 1.409684 -0.030478 2.024112 4 6 0 1.203935 0.054709 3.380871 5 7 0 -0.149338 0.185795 3.584687 6 7 0 -0.779255 0.187290 2.442082 7 6 0 2.172530 0.017092 4.485241 8 6 0 3.545343 -0.119335 4.245259 9 6 0 4.450477 -0.153344 5.298861 10 6 0 3.999624 -0.051907 6.612465 11 6 0 2.636017 0.083812 6.860819 12 6 0 1.728690 0.118162 5.809438 13 1 0 0.668744 0.223300 6.000641 14 1 0 2.275736 0.163279 7.879818 15 1 0 4.704965 -0.078544 7.434479 16 1 0 5.509336 -0.259449 5.093868 17 1 0 3.913742 -0.199986 3.229041 18 1 0 2.296828 -0.139166 1.422898 19 6 0 -1.522305 -0.050157 -0.443802 20 6 0 -1.732914 0.117391 -1.925944 21 6 0 -3.047885 0.023361 -2.396999 22 6 0 -3.324430 0.162422 -3.749213 23 6 0 -2.289719 0.397090 -4.653003 24 6 0 -0.978609 0.492912 -4.196904 25 6 0 -0.700325 0.355883 -2.841217 26 1 0 0.328526 0.436074 -2.515248 27 1 0 -0.171502 0.675143 -4.896119 28 1 0 -2.504902 0.505512 -5.709438 29 1 0 -4.346370 0.088050 -4.100938 30 1 0 -3.839242 -0.160991 -1.681800 31 8 0 -2.450322 -0.284808 0.293936 32 1 0 0.365149 0.964081 -0.377757 33 1 0 0.469789 -0.794141 -0.386730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456944 0.000000 3 C 2.477086 1.359212 0.000000 4 C 3.575357 2.166478 1.374912 0.000000 5 N 3.546926 2.134260 2.216465 1.374799 0.000000 6 N 2.506500 1.357809 2.239102 2.198169 1.304739 7 C 4.979100 3.614206 2.577082 1.469430 2.496102 8 C 5.549120 4.369718 3.082601 2.501929 3.765651 9 C 6.938518 5.742972 4.470514 3.776507 4.920539 10 C 7.731444 6.407390 5.268893 4.274394 5.141773 11 C 7.337921 5.921601 4.991061 3.763209 4.301354 12 C 6.043340 4.604336 3.801651 2.485424 2.912229 13 H 6.007873 4.553220 4.052923 2.679189 2.550980 14 H 8.183610 6.740605 5.922574 4.626129 4.932509 15 H 8.803554 7.488695 6.335081 5.357864 6.201212 16 H 7.535505 6.457813 5.126693 4.644301 5.873369 17 H 5.110411 4.142715 2.784043 2.725981 4.096819 18 H 2.749470 2.138514 1.077170 2.250702 3.280649 19 C 1.532531 2.561893 3.832433 4.698032 4.262562 20 C 2.575024 3.899300 5.049825 6.065583 5.734060 21 C 3.846991 5.035911 6.278458 7.173753 6.648949 22 C 4.995424 6.287533 7.468622 8.447235 7.991735 23 C 5.202742 6.613972 7.645408 8.767324 8.513837 24 C 4.355897 5.805815 6.684229 7.897987 7.831677 25 C 2.965249 4.415628 5.317222 6.513931 6.451726 26 H 2.615500 4.014146 4.689602 5.972939 6.123741 27 H 4.977005 6.412770 7.133558 8.413401 8.494941 28 H 6.260124 7.681390 8.684415 9.828144 9.593313 29 H 5.951900 7.176843 8.406095 9.315817 8.757480 30 H 4.147862 5.108125 6.426666 7.149181 6.439840 31 O 2.415421 2.894390 4.237669 4.795626 4.042899 32 H 1.092772 2.073851 2.801638 3.956994 4.070797 33 H 1.094021 2.072841 2.697914 3.931200 4.137118 6 7 8 9 10 6 N 0.000000 7 C 3.593953 0.000000 8 C 4.695489 1.400293 0.000000 9 C 5.968862 2.424885 1.389424 0.000000 10 C 6.347204 2.805017 2.411345 1.392520 0.000000 11 C 5.585698 2.421290 2.776562 2.405872 1.392668 12 C 4.199244 1.400252 2.409002 2.782540 2.414730 13 H 3.842049 2.144839 3.387269 3.864694 3.397769 14 H 6.237188 3.399291 3.860284 3.389850 2.150414 15 H 7.421008 3.888493 3.393746 2.152027 1.083477 16 H 6.839439 3.403113 2.144070 1.083727 2.151381 17 H 4.774255 2.158004 1.083937 2.138788 3.387751 18 H 3.256931 3.068845 3.086245 4.434128 5.462484 19 C 2.989454 6.160502 6.904574 8.286311 8.960056 20 C 4.471466 7.507719 8.124025 9.513434 10.285674 21 C 5.346986 8.638171 9.360054 10.746298 11.438684 22 C 6.694077 9.901712 10.544417 11.933839 12.690629 23 C 7.257118 10.176618 10.653343 12.032157 12.910004 24 C 6.649007 9.248552 9.597453 10.957289 11.913106 25 C 5.286578 7.876869 8.274641 9.646292 10.565412 26 H 5.085686 7.251396 7.507386 8.854276 9.850393 27 H 7.379469 9.692132 9.900047 11.224379 12.262724 28 H 8.338250 11.227128 11.665843 13.038176 13.944493 29 H 7.452870 10.780702 11.488304 12.876296 13.581318 30 H 5.146962 8.614261 9.469100 10.837394 11.412912 31 O 2.762222 6.247314 7.182502 8.525701 9.032157 32 H 3.140790 5.273724 5.714867 7.082552 7.943856 33 H 3.244302 5.224320 5.600868 6.970110 7.873969 11 12 13 14 15 11 C 0.000000 12 C 1.389182 0.000000 13 H 2.151634 1.082173 0.000000 14 H 1.083733 2.141908 2.473324 0.000000 15 H 2.153135 3.396714 4.293959 2.481524 0.000000 16 H 3.390561 3.866254 4.948396 4.289101 2.481571 17 H 3.860431 3.396191 4.288467 4.944163 4.280944 18 H 5.453050 4.430658 4.872143 6.464034 6.476257 19 C 8.406371 7.049844 6.812219 9.151684 10.042261 20 C 9.813047 8.474599 8.283111 10.593600 11.362315 21 C 10.863590 9.495802 9.185514 11.574692 12.520983 22 C 12.169876 10.812204 10.536071 12.907215 13.769684 23 C 12.527135 11.211069 11.058157 13.340527 13.973512 24 C 11.640710 10.372887 10.333266 12.511860 12.958343 25 C 10.263270 8.988351 8.948206 11.128101 11.618770 26 H 9.662259 8.447599 8.525338 10.579388 10.881871 27 H 12.101959 10.887144 10.938444 13.018277 13.281250 28 H 13.587430 12.278348 12.135800 14.409702 15.002862 29 H 12.996686 11.624233 11.278810 13.689282 14.663569 30 H 10.722185 9.338010 8.915689 11.354411 12.494671 31 O 8.314486 6.931614 6.523283 8.948855 10.110787 32 H 7.637323 6.391886 6.428444 8.513470 8.997339 33 H 7.615137 6.388241 6.470957 8.515510 8.923010 16 17 18 19 20 16 H 0.000000 17 H 2.455002 0.000000 18 H 4.879621 2.424926 0.000000 19 C 8.952853 6.562228 4.251855 0.000000 20 C 10.093065 7.652407 5.245892 1.506378 0.000000 21 C 11.376252 8.953573 6.571452 2.479471 1.399958 22 C 12.506537 10.060740 7.644620 3.770753 2.420590 23 C 12.500312 10.048186 7.631550 4.301898 2.797341 24 C 11.356845 8.919634 6.535303 3.830967 2.422241 25 C 10.094757 7.645041 5.235521 2.566733 1.400301 26 H 9.231642 6.801118 4.440057 2.820086 2.167573 27 H 11.530188 9.136372 6.832695 4.708912 3.401623 28 H 13.473107 11.026928 8.622206 5.385275 3.880906 29 H 13.483329 11.047217 8.642712 4.622671 3.400236 30 H 11.546224 9.177507 6.876844 2.629281 2.138625 31 O 9.294953 7.008805 4.881721 1.208526 2.367342 32 H 7.609098 5.191971 2.861974 2.143717 2.741466 33 H 7.464576 5.028681 2.653642 2.127253 2.837600 21 22 23 24 25 21 C 0.000000 22 C 1.387190 0.000000 23 C 2.409158 1.393748 0.000000 24 C 2.782452 2.410918 1.391480 0.000000 25 C 2.412247 2.783488 2.410485 1.390721 0.000000 26 H 3.403596 3.865441 3.380343 2.130680 1.082230 27 H 3.865747 3.393999 2.150177 1.083297 2.145740 28 H 3.391099 2.152167 1.083566 2.148834 3.391987 29 H 2.143281 1.083330 2.151766 3.393366 3.866816 30 H 1.082470 2.154953 3.397135 3.864785 3.385883 31 O 2.773659 4.160665 4.996298 4.789409 3.647213 32 H 4.075670 5.061853 5.064339 4.075974 2.752049 33 H 4.133221 5.159205 5.218716 4.274551 2.952327 26 27 28 29 30 26 H 0.000000 27 H 2.444530 0.000000 28 H 4.270361 2.476897 0.000000 29 H 4.948755 4.290281 2.480434 0.000000 30 H 4.292017 4.948059 4.294946 2.484236 0.000000 31 O 4.016613 5.749018 6.055419 4.800931 2.418256 32 H 2.202044 4.559284 6.072421 6.068600 4.543480 33 H 2.462514 4.785879 6.234510 6.145648 4.543769 31 32 33 31 O 0.000000 32 H 3.152423 0.000000 33 H 3.041344 1.761356 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218950 0.380073 0.068215 2 7 0 -0.141880 -0.137228 0.011401 3 6 0 -1.242575 0.654035 0.110553 4 6 0 -2.306836 -0.204294 -0.034372 5 7 0 -1.795489 -1.468639 -0.207658 6 7 0 -0.491489 -1.435364 -0.179023 7 6 0 -3.749899 0.072270 -0.016842 8 6 0 -4.240052 1.371487 0.163728 9 6 0 -5.607162 1.619086 0.178098 10 6 0 -6.509915 0.571840 0.012496 11 6 0 -6.031653 -0.723691 -0.167472 12 6 0 -4.665342 -0.974289 -0.182327 13 1 0 -4.292001 -1.980404 -0.321786 14 1 0 -6.726596 -1.545128 -0.296978 15 1 0 -7.576103 0.764288 0.023790 16 1 0 -5.968082 2.631180 0.319051 17 1 0 -3.551639 2.198471 0.294510 18 1 0 -1.174999 1.717828 0.265712 19 6 0 2.367987 -0.630236 0.155641 20 6 0 3.756470 -0.057067 0.042663 21 6 0 4.825555 -0.957391 0.122387 22 6 0 6.134690 -0.507832 0.030967 23 6 0 6.396173 0.850333 -0.140933 24 6 0 5.341979 1.754948 -0.221941 25 6 0 4.029014 1.305222 -0.132648 26 1 0 3.229426 2.031414 -0.199922 27 1 0 5.540950 2.811414 -0.355445 28 1 0 7.418508 1.202299 -0.212113 29 1 0 6.953125 -1.214825 0.093640 30 1 0 4.604788 -2.008427 0.257761 31 8 0 2.195772 -1.812616 0.336903 32 1 0 1.379000 1.006877 -0.812496 33 1 0 1.295139 1.027584 0.946740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5268312 0.1112911 0.1040884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1319.4938823297 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.08D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 6.82D-07 NBFU= 616 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001866 0.000287 0.000632 Ang= 0.23 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.005503 0.000291 0.001306 Ang= 0.65 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) = -857.204602792 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0042 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 -0.002042319 0.002233658 0.000616265 2 7 -0.000814716 -0.003734534 -0.002464259 3 6 -0.005460562 0.000748906 0.001010909 4 6 -0.001861740 -0.000329975 0.003153505 5 7 0.001460792 -0.000337269 -0.004624227 6 7 0.012256764 0.002535113 0.004396844 7 6 -0.002355607 0.000104244 -0.000547479 8 6 -0.000311501 0.000114830 0.000755081 9 6 -0.000838172 0.000067997 0.000191216 10 6 -0.000476540 0.000033481 -0.000431616 11 6 0.000481738 -0.000064840 -0.000422307 12 6 0.000771981 -0.000041047 -0.000090413 13 1 0.000085578 -0.000034101 -0.000174356 14 1 0.000110839 -0.000014518 -0.000000965 15 1 -0.000033225 0.000001605 -0.000034189 16 1 -0.000049292 0.000001099 0.000046492 17 1 0.000056651 0.000004821 0.000069119 18 1 -0.000917562 0.000078888 0.000300529 19 6 -0.004625650 -0.002019617 0.000899103 20 6 0.000242360 0.000887369 0.001092926 21 6 0.000133562 -0.000166127 -0.000788723 22 6 0.000742621 0.000068631 0.000299355 23 6 0.000261972 -0.000021103 0.000660368 24 6 -0.000588393 -0.000276903 0.000229506 25 6 -0.000931763 -0.000180076 0.000110791 26 1 0.000106847 -0.000029509 0.000226606 27 1 -0.000062090 0.000006356 0.000026094 28 1 0.000015966 0.000007559 0.000054536 29 1 0.000059212 0.000038205 -0.000027591 30 1 0.000329959 0.000058198 -0.000004504 31 8 0.003990035 -0.000073969 -0.003624815 32 1 -0.000181639 -0.000003497 -0.000463680 33 1 0.000443893 0.000336126 -0.000440120 ------------------------------------------------------------------- Cartesian Forces: Max 0.012256764 RMS 0.001869540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744512 RMS 0.001294415 Search for a local minimum. Step number 6 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 DE= -1.03D-03 DEPred=-1.33D-03 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 7.1352D-01 9.6330D-01 Trust test= 7.73D-01 RLast= 3.21D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00232 0.00237 0.00237 0.00702 Eigenvalues --- 0.00992 0.01164 0.01283 0.01287 0.01515 Eigenvalues --- 0.01607 0.01746 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03589 0.04253 0.06054 Eigenvalues --- 0.10378 0.13841 0.15578 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16015 0.18287 0.21999 Eigenvalues --- 0.22000 0.22001 0.22042 0.23391 0.23476 Eigenvalues --- 0.23990 0.24139 0.24530 0.24999 0.25054 Eigenvalues --- 0.25240 0.27104 0.28008 0.28514 0.29314 Eigenvalues --- 0.29685 0.34759 0.34779 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34865 0.34883 0.36612 Eigenvalues --- 0.38226 0.38231 0.38395 0.38481 0.39077 Eigenvalues --- 0.39914 0.41705 0.41766 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.44987 Eigenvalues --- 0.47904 0.61117 0.84727 RFO step: Lambda=-2.27966984D-03 EMin= 7.70832995D-04 Quartic linear search produced a step of -0.09416. Iteration 1 RMS(Cart)= 0.15827314 RMS(Int)= 0.01873606 Iteration 2 RMS(Cart)= 0.05707406 RMS(Int)= 0.00088299 Iteration 3 RMS(Cart)= 0.00179523 RMS(Int)= 0.00019309 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00019309 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75323 0.00146 0.00135 -0.01479 -0.01343 2.73979 R2 2.89606 0.00069 0.00095 -0.00267 -0.00171 2.89435 R3 2.06504 0.00010 -0.00012 0.00264 0.00252 2.06756 R4 2.06740 0.00013 -0.00006 0.00224 0.00218 2.06958 R5 2.56854 -0.00245 -0.00047 0.00598 0.00562 2.57415 R6 2.56589 -0.00437 -0.00136 0.00671 0.00544 2.57133 R7 2.59821 0.00150 0.00067 -0.00097 -0.00034 2.59786 R8 2.03556 -0.00093 -0.00038 0.00244 0.00205 2.03761 R9 2.59799 -0.00674 -0.00266 0.02504 0.02226 2.62026 R10 2.77682 -0.00217 -0.00102 0.00434 0.00332 2.78014 R11 2.46560 -0.00606 -0.00203 0.01275 0.01068 2.47628 R12 2.64617 -0.00076 -0.00028 0.00341 0.00313 2.64930 R13 2.64609 -0.00059 -0.00019 0.00318 0.00299 2.64908 R14 2.62563 -0.00064 -0.00032 0.00291 0.00260 2.62823 R15 2.04834 -0.00005 -0.00003 0.00119 0.00115 2.04950 R16 2.63148 -0.00081 -0.00037 0.00329 0.00292 2.63440 R17 2.04795 -0.00006 -0.00002 0.00020 0.00018 2.04812 R18 2.63176 -0.00098 -0.00041 0.00406 0.00366 2.63542 R19 2.04747 -0.00005 -0.00003 0.00020 0.00017 2.04764 R20 2.62517 -0.00038 -0.00020 0.00143 0.00123 2.62641 R21 2.04796 -0.00004 -0.00005 0.00055 0.00050 2.04846 R22 2.04501 -0.00012 -0.00008 0.00026 0.00018 2.04519 R23 2.84664 -0.00185 -0.00101 0.01073 0.00972 2.85636 R24 2.28378 -0.00526 -0.00104 0.00725 0.00621 2.28999 R25 2.64554 -0.00064 -0.00036 0.00530 0.00494 2.65048 R26 2.64619 -0.00115 -0.00019 0.00004 -0.00015 2.64604 R27 2.62141 -0.00071 -0.00030 0.00232 0.00203 2.62344 R28 2.04557 -0.00025 -0.00012 0.00101 0.00090 2.04647 R29 2.63380 -0.00067 -0.00040 0.00377 0.00337 2.63718 R30 2.04720 -0.00005 -0.00003 0.00037 0.00034 2.04753 R31 2.62952 -0.00087 -0.00031 0.00275 0.00244 2.63196 R32 2.04764 -0.00006 -0.00004 0.00032 0.00028 2.04792 R33 2.62808 -0.00060 -0.00038 0.00396 0.00358 2.63166 R34 2.04713 -0.00006 -0.00006 0.00047 0.00041 2.04755 R35 2.04512 0.00017 -0.00003 0.00079 0.00076 2.04588 A1 2.05834 0.00312 0.00414 -0.01308 -0.00895 2.04939 A2 1.88497 -0.00099 -0.00179 0.02135 0.01954 1.90451 A3 1.88232 -0.00029 -0.00101 0.01033 0.00925 1.89156 A4 1.89051 -0.00027 -0.00071 0.00586 0.00513 1.89565 A5 1.86728 -0.00180 -0.00045 -0.01260 -0.01305 1.85423 A6 1.87287 0.00001 -0.00056 -0.01296 -0.01358 1.85929 A7 2.14938 0.00338 -0.00049 0.02278 0.02130 2.17068 A8 2.19619 0.00196 0.00255 -0.03108 -0.02931 2.16689 A9 1.93723 -0.00537 -0.00204 0.00637 0.00374 1.94096 A10 1.82939 0.00189 0.00105 -0.00177 -0.00061 1.82878 A11 2.13486 -0.00121 -0.00057 0.00276 0.00211 2.13697 A12 2.31893 -0.00067 -0.00049 -0.00094 -0.00151 2.31742 A13 1.87497 -0.00134 -0.00113 0.00461 0.00339 1.87836 A14 2.26714 0.00288 0.00205 -0.00033 0.00176 2.26889 A15 2.14107 -0.00154 -0.00091 -0.00427 -0.00514 2.13593 A16 1.92358 -0.00087 0.00057 -0.00861 -0.00815 1.91543 A17 1.85959 0.00569 0.00155 -0.00040 0.00131 1.86089 A18 2.11755 0.00028 0.00046 -0.00500 -0.00454 2.11301 A19 2.09435 0.00004 -0.00004 0.00400 0.00396 2.09830 A20 2.07129 -0.00033 -0.00042 0.00100 0.00058 2.07187 A21 2.10725 0.00007 0.00012 0.00137 0.00149 2.10873 A22 2.09569 0.00005 0.00016 -0.00342 -0.00326 2.09244 A23 2.08025 -0.00011 -0.00028 0.00205 0.00177 2.08201 A24 2.09743 0.00020 0.00020 -0.00225 -0.00205 2.09538 A25 2.08916 -0.00007 -0.00004 0.00025 0.00021 2.08937 A26 2.09660 -0.00014 -0.00016 0.00200 0.00184 2.09843 A27 2.08556 -0.00010 -0.00014 0.00021 0.00007 2.08563 A28 2.09801 0.00005 -0.00002 0.00094 0.00091 2.09892 A29 2.09962 0.00005 0.00017 -0.00115 -0.00098 2.09864 A30 2.10244 -0.00007 -0.00009 0.00218 0.00209 2.10453 A31 2.09478 -0.00007 -0.00003 0.00002 -0.00001 2.09476 A32 2.08597 0.00014 0.00012 -0.00220 -0.00208 2.08389 A33 2.10240 0.00023 0.00034 -0.00252 -0.00218 2.10022 A34 2.07666 -0.00027 -0.00039 0.00145 0.00106 2.07772 A35 2.10413 0.00005 0.00005 0.00107 0.00112 2.10525 A36 2.02191 -0.00164 -0.00140 0.00061 -0.00099 2.02092 A37 2.14921 0.00117 0.00095 0.00244 0.00317 2.15238 A38 2.11164 0.00046 0.00027 -0.00404 -0.00398 2.10766 A39 2.04308 0.00085 0.00049 -0.00765 -0.00716 2.03592 A40 2.16392 -0.00091 -0.00036 0.00845 0.00809 2.17201 A41 2.07619 0.00005 -0.00013 -0.00080 -0.00093 2.07525 A42 2.10426 -0.00010 -0.00001 0.00211 0.00209 2.10635 A43 2.06668 -0.00017 -0.00024 -0.00147 -0.00171 2.06497 A44 2.11225 0.00027 0.00026 -0.00064 -0.00038 2.11187 A45 2.09554 0.00003 0.00007 -0.00143 -0.00136 2.09418 A46 2.09170 0.00004 0.00006 -0.00013 -0.00008 2.09162 A47 2.09595 -0.00007 -0.00013 0.00156 0.00143 2.09738 A48 2.09273 -0.00001 0.00004 -0.00125 -0.00121 2.09152 A49 2.09629 0.00001 -0.00007 0.00121 0.00114 2.09743 A50 2.09416 -0.00000 0.00003 0.00004 0.00007 2.09423 A51 2.09587 -0.00006 -0.00014 0.00248 0.00234 2.09822 A52 2.09674 0.00001 -0.00006 0.00088 0.00082 2.09756 A53 2.09057 0.00005 0.00020 -0.00337 -0.00316 2.08741 A54 2.10179 0.00009 0.00018 -0.00112 -0.00094 2.10084 A55 2.11388 -0.00024 -0.00034 0.00496 0.00462 2.11851 A56 2.06752 0.00015 0.00016 -0.00384 -0.00368 2.06384 D1 2.98473 -0.00130 0.00989 -0.26263 -0.25297 2.73176 D2 -0.18939 -0.00225 0.01054 -0.34391 -0.33320 -0.52259 D3 -1.14966 -0.00021 0.01043 -0.24628 -0.23607 -1.38573 D4 1.95941 -0.00115 0.01108 -0.32757 -0.31630 1.64311 D5 0.86925 -0.00085 0.00839 -0.24516 -0.23693 0.63232 D6 -2.30487 -0.00180 0.00904 -0.32644 -0.31715 -2.62202 D7 3.01630 -0.00025 0.00722 -0.08586 -0.07865 2.93765 D8 -0.15650 -0.00049 0.00338 -0.12200 -0.11869 -0.27519 D9 0.87030 -0.00099 0.00718 -0.11002 -0.10280 0.76750 D10 -2.30251 -0.00123 0.00334 -0.14616 -0.14284 -2.44534 D11 -1.14369 0.00005 0.00841 -0.09139 -0.08293 -1.22662 D12 1.96670 -0.00019 0.00457 -0.12753 -0.12297 1.84373 D13 3.10718 -0.00005 0.00185 -0.04259 -0.04179 3.06539 D14 -0.03034 -0.00039 0.00132 -0.05255 -0.05210 -0.08244 D15 -0.00617 0.00067 0.00123 0.02869 0.03001 0.02384 D16 3.13949 0.00034 0.00070 0.01874 0.01970 -3.12399 D17 -3.10683 0.00013 -0.00167 0.04283 0.03984 -3.06699 D18 0.00560 -0.00059 -0.00107 -0.02970 -0.03077 -0.02517 D19 0.00437 -0.00046 -0.00091 -0.01681 -0.01783 -0.01346 D20 3.14125 -0.00032 -0.00018 -0.01275 -0.01287 3.12838 D21 3.14126 -0.00008 -0.00030 -0.00532 -0.00596 3.13530 D22 -0.00504 0.00007 0.00044 -0.00126 -0.00101 -0.00604 D23 -0.00113 0.00013 0.00029 -0.00078 -0.00028 -0.00141 D24 -3.13843 -0.00002 -0.00037 -0.00449 -0.00480 3.13996 D25 0.00371 -0.00006 -0.00050 0.00181 0.00123 0.00494 D26 -3.13753 -0.00007 -0.00052 0.00160 0.00100 -3.13653 D27 3.13997 0.00011 0.00034 0.00643 0.00685 -3.13637 D28 -0.00127 0.00010 0.00031 0.00622 0.00661 0.00534 D29 -0.00264 0.00026 0.00047 0.01819 0.01845 0.01580 D30 3.14147 0.00000 -0.00002 0.00013 0.00011 3.14158 D31 -0.00023 -0.00000 0.00000 -0.00030 -0.00030 -0.00053 D32 -0.00047 0.00001 0.00001 0.00033 0.00034 -0.00013 D33 3.14101 0.00001 0.00003 -0.00010 -0.00007 3.14094 D34 -3.14150 0.00000 0.00000 0.00014 0.00014 -3.14135 D35 0.00015 0.00001 0.00002 0.00045 0.00047 0.00061 D36 0.00044 -0.00001 -0.00002 -0.00006 -0.00008 0.00036 D37 -3.14110 0.00000 -0.00001 0.00025 0.00024 -3.14086 D38 0.00030 -0.00001 0.00000 -0.00034 -0.00034 -0.00003 D39 -3.14155 -0.00001 0.00000 -0.00033 -0.00033 3.14131 D40 -3.14118 -0.00001 -0.00002 0.00009 0.00007 -3.14111 D41 0.00015 -0.00000 -0.00002 0.00009 0.00008 0.00023 D42 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D43 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D44 -3.14142 0.00000 0.00000 0.00006 0.00006 -3.14137 D45 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D46 0.00006 -0.00000 -0.00002 0.00021 0.00019 0.00026 D47 3.14140 -0.00000 0.00000 -0.00020 -0.00019 3.14121 D48 -3.14143 0.00000 -0.00002 0.00027 0.00025 -3.14118 D49 -0.00010 -0.00000 0.00001 -0.00014 -0.00013 -0.00023 D50 -0.00024 0.00000 0.00003 -0.00021 -0.00018 -0.00042 D51 3.14130 -0.00001 0.00001 -0.00053 -0.00051 3.14079 D52 -3.14158 0.00001 0.00001 0.00019 0.00020 -3.14138 D53 -0.00004 -0.00001 -0.00001 -0.00012 -0.00013 -0.00017 D54 3.13903 -0.00017 -0.00118 -0.01377 -0.01491 3.12413 D55 -0.00071 -0.00002 -0.00043 -0.01291 -0.01329 -0.01400 D56 0.02792 0.00006 0.00253 0.02141 0.02389 0.05181 D57 -3.11182 0.00021 0.00329 0.02226 0.02551 -3.08632 D58 -3.13843 0.00006 0.00012 0.00248 0.00259 -3.13583 D59 0.00195 0.00010 0.00039 0.00154 0.00193 0.00387 D60 0.00141 -0.00008 -0.00060 0.00168 0.00108 0.00250 D61 -3.14140 -0.00004 -0.00033 0.00074 0.00041 -3.14099 D62 3.13643 -0.00012 -0.00030 -0.00358 -0.00389 3.13255 D63 -0.00312 -0.00008 -0.00017 -0.00320 -0.00337 -0.00649 D64 -0.00328 0.00003 0.00047 -0.00271 -0.00223 -0.00551 D65 3.14036 0.00007 0.00060 -0.00232 -0.00171 3.13864 D66 0.00070 0.00007 0.00033 -0.00007 0.00026 0.00097 D67 -3.14104 0.00005 0.00024 0.00026 0.00050 -3.14055 D68 -3.13964 0.00002 0.00005 0.00090 0.00095 -3.13869 D69 0.00180 0.00001 -0.00004 0.00123 0.00118 0.00299 D70 -0.00098 0.00000 0.00006 -0.00054 -0.00047 -0.00146 D71 3.14125 -0.00001 -0.00004 -0.00031 -0.00034 3.14091 D72 3.14076 0.00002 0.00016 -0.00087 -0.00071 3.14005 D73 -0.00019 -0.00000 0.00006 -0.00064 -0.00057 -0.00076 D74 -0.00087 -0.00005 -0.00019 -0.00049 -0.00068 -0.00155 D75 3.14150 -0.00001 -0.00014 0.00038 0.00024 -3.14145 D76 3.14007 -0.00004 -0.00009 -0.00072 -0.00081 3.13926 D77 -0.00074 0.00000 -0.00004 0.00015 0.00011 -0.00063 D78 0.00303 0.00004 -0.00008 0.00214 0.00205 0.00508 D79 -3.14055 0.00000 -0.00021 0.00177 0.00156 -3.13899 D80 -3.13934 -0.00000 -0.00013 0.00127 0.00114 -3.13820 D81 0.00026 -0.00004 -0.00025 0.00090 0.00065 0.00091 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.799455 0.001800 NO RMS Displacement 0.210159 0.001200 NO Predicted change in Energy=-1.854464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000636 0.107006 0.002618 2 7 0 0.237914 0.137863 1.432362 3 6 0 1.450035 -0.079543 2.014635 4 6 0 1.240100 0.142291 3.355008 5 7 0 -0.089186 0.501569 3.517880 6 7 0 -0.691144 0.510646 2.353969 7 6 0 2.174746 0.046519 4.487108 8 6 0 3.515300 -0.313414 4.290059 9 6 0 4.394508 -0.402388 5.364022 10 6 0 3.947484 -0.132346 6.656562 11 6 0 2.615516 0.226482 6.861564 12 6 0 1.734437 0.315988 5.790431 13 1 0 0.700463 0.593672 5.948847 14 1 0 2.258781 0.437945 7.863101 15 1 0 4.629604 -0.200832 7.495690 16 1 0 5.427130 -0.682502 5.191118 17 1 0 3.876210 -0.526618 3.289793 18 1 0 2.320765 -0.367515 1.447590 19 6 0 -1.429925 -0.178499 -0.468017 20 6 0 -1.700440 0.065920 -1.934911 21 6 0 -2.998059 -0.210455 -2.389898 22 6 0 -3.336386 -0.022459 -3.723114 23 6 0 -2.380522 0.444979 -4.626074 24 6 0 -1.088904 0.723363 -4.185575 25 6 0 -0.749552 0.538510 -2.847651 26 1 0 0.262788 0.767162 -2.539470 27 1 0 -0.342380 1.086662 -4.881792 28 1 0 -2.641173 0.592219 -5.667619 29 1 0 -4.343212 -0.239393 -4.059613 30 1 0 -3.726008 -0.574966 -1.675761 31 8 0 -2.287369 -0.643054 0.251335 32 1 0 0.329008 1.053480 -0.436225 33 1 0 0.628124 -0.675342 -0.435562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449836 0.000000 3 C 2.487461 1.362184 0.000000 4 C 3.574800 2.168171 1.374730 0.000000 5 N 3.538445 2.142117 2.228595 1.386581 0.000000 6 N 2.483662 1.360690 2.246802 2.206234 1.310391 7 C 4.984636 3.618168 2.579577 1.471185 2.504368 8 C 5.560640 4.371652 3.081812 2.501704 3.775284 9 C 6.951362 5.746921 4.471302 3.779299 4.932432 10 C 7.740796 6.412971 5.271388 4.278506 5.152463 11 C 7.341912 5.927654 4.994469 3.767598 4.309444 12 C 6.045902 4.611299 3.807093 2.491149 2.919679 13 H 6.007165 4.562933 4.061170 2.687555 2.557661 14 H 8.185455 6.747471 5.926754 4.631201 4.939427 15 H 8.813627 7.494372 6.337692 5.362063 6.211547 16 H 7.550132 6.459815 5.125513 4.645729 5.884852 17 H 5.122200 4.138693 2.777090 2.720435 4.102871 18 H 2.775251 2.143340 1.078258 2.250775 3.293823 19 C 1.531625 2.548178 3.803620 4.674127 4.259982 20 C 2.577798 3.885990 5.054263 6.052756 5.702532 21 C 3.848306 5.020211 6.261197 7.147753 6.623471 22 C 5.002506 6.275368 7.472272 8.430372 7.953044 23 C 5.215637 6.607206 7.684225 8.769162 8.460344 24 C 4.370948 5.802109 6.747850 7.913426 7.771220 25 C 2.978439 4.410682 5.372336 6.526001 6.399799 26 H 2.639585 4.021452 4.781876 6.007535 6.073377 27 H 4.993393 6.411357 7.220353 8.440436 8.423831 28 H 6.273711 7.674979 8.729620 9.832320 9.533848 29 H 5.956482 7.161761 8.395460 9.289546 8.721478 30 H 4.142516 5.087360 6.376198 7.105303 6.431121 31 O 2.419421 2.895118 4.170727 4.763674 4.100304 32 H 1.094103 2.082851 2.923552 4.004223 4.014280 33 H 1.095176 2.074296 2.652165 3.925744 4.186808 6 7 8 9 10 6 N 0.000000 7 C 3.602641 0.000000 8 C 4.703370 1.401950 0.000000 9 C 5.979792 2.428547 1.390799 0.000000 10 C 6.359451 2.807334 2.412448 1.394064 0.000000 11 C 5.597603 2.421716 2.777361 2.408925 1.394604 12 C 4.210772 1.401833 2.412205 2.788165 2.418422 13 H 3.855724 2.146990 3.390824 3.870416 3.401633 14 H 6.249630 3.399648 3.861348 3.393064 2.152367 15 H 7.433294 3.890897 3.395647 2.154044 1.083565 16 H 6.848816 3.406626 2.145513 1.083820 2.153962 17 H 4.776233 2.158015 1.084548 2.141610 3.390526 18 H 3.265622 3.071061 3.083744 4.431712 5.462135 19 C 2.997386 6.131684 6.863872 8.245412 8.926269 20 C 4.428426 7.500652 8.130073 9.520617 10.283568 21 C 5.324107 8.609132 9.330395 10.714951 11.405486 22 C 6.649244 9.888634 10.547094 11.936796 12.680872 23 C 7.181874 10.196044 10.716030 12.100458 12.948932 24 C 6.555082 9.291123 9.701030 11.069324 11.985382 25 C 5.202022 7.911527 8.358327 9.735411 10.622724 26 H 4.992147 7.317629 7.641266 8.994673 9.947517 27 H 7.267026 9.756747 10.048122 11.385609 12.370228 28 H 8.255613 11.252081 11.742132 13.122010 13.993600 29 H 7.418504 10.752300 11.466417 12.852207 13.549299 30 H 5.160202 8.554888 9.385945 10.748541 11.336049 31 O 2.880977 6.190941 7.077494 8.416946 8.953276 32 H 3.020027 5.353497 5.861622 7.231232 8.050291 33 H 3.305831 5.210163 5.549619 6.920645 7.849282 11 12 13 14 15 11 C 0.000000 12 C 1.389834 0.000000 13 H 2.152977 1.082269 0.000000 14 H 1.083999 2.141442 2.473251 0.000000 15 H 2.154359 3.399560 4.296756 2.482706 0.000000 16 H 3.394379 3.871968 4.954205 4.293405 2.485781 17 H 3.861872 3.398583 4.290802 4.945867 4.285243 18 H 5.454432 4.435226 4.879608 6.466173 6.475959 19 C 8.381668 7.030353 6.805214 9.132036 10.006949 20 C 9.799553 8.458240 8.258118 10.574255 11.361200 21 C 10.830175 9.465275 9.157530 11.540311 12.486240 22 C 12.145885 10.785885 10.498695 12.874713 13.760464 23 C 12.528925 11.200585 11.015604 13.323013 14.017707 24 C 11.662286 10.375833 10.291996 12.508359 13.038690 25 C 10.280559 8.990894 8.915378 11.125663 11.681894 26 H 9.706034 8.470924 8.501363 10.597445 10.986834 27 H 12.140653 10.899699 10.891892 13.023792 13.400758 28 H 13.592166 12.268218 12.087548 14.391446 15.058746 29 H 12.958127 11.587477 11.238413 13.645373 14.630036 30 H 10.665045 9.292701 8.893482 11.306352 12.412565 31 O 8.275839 6.912038 6.551204 8.931686 10.026004 32 H 7.692189 6.425758 6.412375 8.542934 9.109539 33 H 7.616499 6.400754 6.509709 8.530314 8.896166 16 17 18 19 20 16 H 0.000000 17 H 2.458595 0.000000 18 H 4.874702 2.416286 0.000000 19 C 8.905000 6.511327 4.215797 0.000000 20 C 10.106566 7.664702 5.272501 1.511522 0.000000 21 C 11.343652 8.922691 6.560554 2.480664 1.402573 22 C 12.517923 10.072565 7.671935 3.775526 2.425242 23 C 12.593962 10.136648 7.723447 4.310661 2.801527 24 C 11.504674 9.060681 6.674459 3.840558 2.423158 25 C 10.210978 7.758891 5.356941 2.576755 1.400222 26 H 9.409247 6.979326 4.628110 2.837334 2.170598 27 H 11.742261 9.336700 7.019119 4.718559 3.401521 28 H 13.588031 11.133881 8.727434 5.394162 3.885238 29 H 13.462241 11.029740 8.646056 4.624988 3.404675 30 H 11.443143 9.080352 6.808952 2.624468 2.140285 31 O 9.160595 6.872808 4.768841 1.211813 2.372088 32 H 7.789189 5.381687 3.087892 2.147703 2.709243 33 H 7.395271 4.944739 2.550696 2.117421 2.867007 21 22 23 24 25 21 C 0.000000 22 C 1.388262 0.000000 23 C 2.410691 1.395533 0.000000 24 C 2.782327 2.412736 1.392771 0.000000 25 C 2.413767 2.787980 2.414870 1.392613 0.000000 26 H 3.407526 3.870216 3.383017 2.130412 1.082631 27 H 3.865835 3.396581 2.152016 1.083514 2.145691 28 H 3.393392 2.154588 1.083713 2.150160 3.396076 29 H 2.144346 1.083508 2.154389 3.396068 3.871482 30 H 1.082944 2.156089 3.399260 3.865118 3.387100 31 O 2.769175 4.157140 4.998161 4.794745 3.655774 32 H 4.060018 5.039484 5.026595 4.022074 2.691368 33 H 4.145450 5.191492 5.278964 4.355130 3.031435 26 27 28 29 30 26 H 0.000000 27 H 2.440242 0.000000 28 H 4.271874 2.479203 0.000000 29 H 4.953708 4.294305 2.484792 0.000000 30 H 4.296254 4.948594 4.298152 2.485216 0.000000 31 O 4.034923 5.755336 6.056821 4.793089 2.405830 32 H 2.123676 4.496101 6.033425 6.052281 4.542185 33 H 2.576958 4.880112 6.298367 6.167494 4.528426 31 32 33 31 O 0.000000 32 H 3.193180 0.000000 33 H 2.995492 1.754507 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218416 0.445673 0.017371 2 7 0 -0.135468 -0.067595 -0.057328 3 6 0 -1.253818 0.677836 0.164417 4 6 0 -2.300604 -0.170939 -0.107069 5 7 0 -1.763599 -1.387978 -0.498284 6 7 0 -0.455055 -1.320925 -0.479826 7 6 0 -3.751212 0.062206 -0.031141 8 6 0 -4.264414 1.306166 0.362116 9 6 0 -5.636738 1.520980 0.432117 10 6 0 -6.521687 0.493319 0.109331 11 6 0 -6.019704 -0.747274 -0.282922 12 6 0 -4.648867 -0.965110 -0.353588 13 1 0 -4.258584 -1.927819 -0.657194 14 1 0 -6.700148 -1.552429 -0.535460 15 1 0 -7.591475 0.657020 0.162896 16 1 0 -6.013881 2.489736 0.738618 17 1 0 -3.587206 2.114223 0.616435 18 1 0 -1.209218 1.705133 0.488933 19 6 0 2.340282 -0.560792 0.289988 20 6 0 3.747664 -0.046905 0.090249 21 6 0 4.789767 -0.947287 0.355853 22 6 0 6.114887 -0.561219 0.206583 23 6 0 6.421039 0.734835 -0.210581 24 6 0 5.394508 1.637404 -0.477820 25 6 0 4.064867 1.249958 -0.331831 26 1 0 3.292497 1.976406 -0.550477 27 1 0 5.625817 2.645025 -0.802162 28 1 0 7.454420 1.039613 -0.327493 29 1 0 6.909144 -1.268238 0.414594 30 1 0 4.533595 -1.947943 0.681169 31 8 0 2.143015 -1.679301 0.712495 32 1 0 1.449130 0.983922 -0.906815 33 1 0 1.264339 1.182145 0.826636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586607 0.1105304 0.1046922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1318.2971226446 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.24D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.11D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002819 0.000460 0.000347 Ang= 0.33 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) = -857.207598061 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0043 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 -0.001354809 0.005234607 -0.002980274 2 7 -0.000563207 -0.001987044 0.000868849 3 6 -0.008907327 -0.000357287 0.001240396 4 6 -0.008033172 0.002975437 0.005679816 5 7 0.006271565 -0.001705695 -0.012380753 6 7 0.017035900 -0.002403702 0.006253186 7 6 -0.001796838 0.000262372 -0.001048370 8 6 -0.000813082 0.000347130 0.001373046 9 6 -0.002398452 0.000708857 0.000435673 10 6 -0.001504591 0.000219063 -0.001436275 11 6 0.001165496 -0.000403175 -0.000767237 12 6 0.001895083 -0.000590054 -0.001202639 13 1 0.000199597 -0.000084359 -0.000146012 14 1 0.000328525 -0.000097960 -0.000098276 15 1 -0.000059080 -0.000012620 -0.000151750 16 1 -0.000159762 0.000052645 0.000156993 17 1 0.000168483 0.000007306 0.000601840 18 1 -0.001897315 0.000077347 0.000572588 19 6 -0.007299912 -0.006587677 -0.001543153 20 6 -0.002601739 0.000678292 0.003313287 21 6 0.001046608 0.000178275 -0.001397558 22 6 0.002109019 0.000485285 0.000735244 23 6 0.000722239 -0.000230111 0.002070704 24 6 -0.001138465 -0.000756091 0.000845275 25 6 -0.001158783 -0.000277265 -0.000890944 26 1 -0.000286055 -0.000174880 0.000386837 27 1 -0.000303891 -0.000058055 -0.000005666 28 1 0.000013893 0.000002881 0.000203842 29 1 0.000220600 0.000111386 -0.000048298 30 1 0.000524556 0.000277520 -0.000317077 31 8 0.008987657 0.003643179 -0.003222368 32 1 -0.000729746 0.000001216 0.001345657 33 1 0.000317003 0.000463174 0.001553417 ------------------------------------------------------------------- Cartesian Forces: Max 0.017035900 RMS 0.003234996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014014527 RMS 0.002314691 Search for a local minimum. Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.00D-03 DEPred=-1.85D-03 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-01 DXNew= 1.2000D+00 2.2758D+00 Trust test= 1.62D+00 RLast= 7.59D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.24534 0.00044 0.00236 0.00237 0.00266 Eigenvalues --- 0.00767 0.01006 0.01282 0.01283 0.01418 Eigenvalues --- 0.01604 0.01741 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.02269 0.03622 0.04515 Eigenvalues --- 0.07174 0.11396 0.13772 0.15676 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16052 0.17520 Eigenvalues --- 0.21999 0.22000 0.22001 0.22040 0.23303 Eigenvalues --- 0.23488 0.23857 0.24069 0.24846 0.25031 Eigenvalues --- 0.25162 0.25426 0.25901 0.28410 0.29149 Eigenvalues --- 0.29435 0.31712 0.34661 0.34789 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34827 0.34861 0.34937 Eigenvalues --- 0.35852 0.37989 0.38235 0.38251 0.38511 Eigenvalues --- 0.38533 0.40783 0.41709 0.41769 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41826 Eigenvalues --- 0.43596 0.47330 0.73895 RFO step: Lambda=-2.47323450D-01 EMin=-2.45338747D-01 I= 1 Eig= -2.45D-01 Dot1= 1.33D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.33D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.81D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.37395634 RMS(Int)= 0.02251159 Iteration 2 RMS(Cart)= 0.14106696 RMS(Int)= 0.00245766 Iteration 3 RMS(Cart)= 0.00555651 RMS(Int)= 0.00179085 Iteration 4 RMS(Cart)= 0.00001677 RMS(Int)= 0.00179085 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00179085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73979 0.00004 0.00000 -0.01088 -0.01088 2.72891 R2 2.89435 -0.00032 0.00000 -0.00522 -0.00522 2.88914 R3 2.06756 -0.00076 0.00000 -0.02764 -0.02764 2.03992 R4 2.06958 -0.00077 0.00000 -0.02777 -0.02777 2.04181 R5 2.57415 -0.00625 0.00000 -0.06851 -0.06946 2.50470 R6 2.57133 -0.00946 0.00000 -0.11272 -0.11283 2.45851 R7 2.59786 0.00057 0.00000 -0.00713 -0.00764 2.59023 R8 2.03761 -0.00185 0.00000 -0.02591 -0.02591 2.01170 R9 2.62026 -0.01401 0.00000 -0.17827 -0.17757 2.44269 R10 2.78014 -0.00367 0.00000 -0.02463 -0.02463 2.75551 R11 2.47628 -0.01212 0.00000 -0.11215 -0.11121 2.36508 R12 2.64930 -0.00223 0.00000 -0.03346 -0.03347 2.61583 R13 2.64908 -0.00209 0.00000 -0.03464 -0.03466 2.61442 R14 2.62823 -0.00197 0.00000 -0.02900 -0.02899 2.59923 R15 2.04950 -0.00050 0.00000 -0.01330 -0.01330 2.03619 R16 2.63440 -0.00227 0.00000 -0.03408 -0.03406 2.60033 R17 2.04812 -0.00019 0.00000 -0.00293 -0.00293 2.04520 R18 2.63542 -0.00281 0.00000 -0.04319 -0.04318 2.59224 R19 2.04764 -0.00015 0.00000 -0.00212 -0.00212 2.04552 R20 2.62641 -0.00116 0.00000 -0.01399 -0.01400 2.61240 R21 2.04846 -0.00022 0.00000 -0.00441 -0.00441 2.04405 R22 2.04519 -0.00023 0.00000 -0.00282 -0.00282 2.04237 R23 2.85636 -0.00456 0.00000 -0.08519 -0.08519 2.77117 R24 2.28999 -0.00967 0.00000 -0.06433 -0.06433 2.22567 R25 2.65048 -0.00240 0.00000 -0.04268 -0.04268 2.60780 R26 2.64604 -0.00162 0.00000 -0.00892 -0.00893 2.63710 R27 2.62344 -0.00209 0.00000 -0.03007 -0.03006 2.59337 R28 2.04647 -0.00066 0.00000 -0.01034 -0.01034 2.03613 R29 2.63718 -0.00205 0.00000 -0.03155 -0.03154 2.60564 R30 2.04753 -0.00021 0.00000 -0.00377 -0.00377 2.04376 R31 2.63196 -0.00246 0.00000 -0.03595 -0.03594 2.59601 R32 2.04792 -0.00020 0.00000 -0.00332 -0.00332 2.04460 R33 2.63166 -0.00202 0.00000 -0.03198 -0.03199 2.59967 R34 2.04755 -0.00023 0.00000 -0.00389 -0.00389 2.04365 R35 2.04588 -0.00019 0.00000 -0.00897 -0.00897 2.03691 A1 2.04939 -0.00456 0.00000 -0.24811 -0.24760 1.80178 A2 1.90451 0.00040 0.00000 0.02750 0.03367 1.93818 A3 1.89156 0.00048 0.00000 -0.00892 -0.00811 1.88346 A4 1.89565 0.00310 0.00000 0.12710 0.12140 2.01705 A5 1.85423 0.00081 0.00000 0.09056 0.07840 1.93264 A6 1.85929 0.00013 0.00000 0.03560 0.02705 1.88634 A7 2.17068 0.00730 0.00000 0.11713 0.11786 2.28854 A8 2.16689 -0.00166 0.00000 -0.09464 -0.09416 2.07273 A9 1.94096 -0.00565 0.00000 -0.01889 -0.02083 1.92013 A10 1.82878 0.00107 0.00000 -0.00022 -0.00266 1.82612 A11 2.13697 -0.00109 0.00000 -0.01317 -0.01239 2.12457 A12 2.31742 0.00002 0.00000 0.01366 0.01449 2.33191 A13 1.87836 -0.00222 0.00000 -0.03757 -0.03830 1.84006 A14 2.26889 0.00319 0.00000 -0.00621 -0.00586 2.26304 A15 2.13593 -0.00097 0.00000 0.04378 0.04412 2.18005 A16 1.91543 0.00075 0.00000 0.05505 0.05571 1.97114 A17 1.86089 0.00606 0.00000 0.00418 0.00389 1.86478 A18 2.11301 0.00110 0.00000 0.02823 0.02825 2.14126 A19 2.09830 -0.00067 0.00000 -0.02417 -0.02415 2.07415 A20 2.07187 -0.00043 0.00000 -0.00407 -0.00410 2.06777 A21 2.10873 -0.00021 0.00000 -0.01028 -0.01028 2.09845 A22 2.09244 0.00049 0.00000 0.01785 0.01785 2.11028 A23 2.08201 -0.00028 0.00000 -0.00757 -0.00757 2.07445 A24 2.09538 0.00061 0.00000 0.01450 0.01453 2.10992 A25 2.08937 -0.00017 0.00000 -0.00244 -0.00245 2.08692 A26 2.09843 -0.00044 0.00000 -0.01207 -0.01208 2.08635 A27 2.08563 -0.00010 0.00000 -0.00004 -0.00001 2.08562 A28 2.09892 -0.00000 0.00000 -0.00263 -0.00265 2.09627 A29 2.09864 0.00011 0.00000 0.00267 0.00266 2.10129 A30 2.10453 -0.00042 0.00000 -0.01344 -0.01344 2.09109 A31 2.09476 -0.00008 0.00000 -0.00169 -0.00169 2.09307 A32 2.08389 0.00050 0.00000 0.01513 0.01513 2.09902 A33 2.10022 0.00055 0.00000 0.01333 0.01330 2.11352 A34 2.07772 -0.00039 0.00000 -0.00342 -0.00341 2.07431 A35 2.10525 -0.00016 0.00000 -0.00991 -0.00989 2.09536 A36 2.02092 0.00249 0.00000 0.14850 0.14809 2.16901 A37 2.15238 -0.00503 0.00000 -0.20186 -0.20231 1.95007 A38 2.10766 0.00258 0.00000 0.05660 0.05626 2.16393 A39 2.03592 0.00194 0.00000 0.04574 0.04575 2.08167 A40 2.17201 -0.00202 0.00000 -0.05033 -0.05032 2.12169 A41 2.07525 0.00008 0.00000 0.00457 0.00455 2.07980 A42 2.10635 -0.00039 0.00000 -0.01214 -0.01213 2.09422 A43 2.06497 0.00005 0.00000 0.01180 0.01180 2.07676 A44 2.11187 0.00034 0.00000 0.00034 0.00034 2.11221 A45 2.09418 0.00030 0.00000 0.00879 0.00882 2.10300 A46 2.09162 -0.00002 0.00000 -0.00045 -0.00046 2.09116 A47 2.09738 -0.00029 0.00000 -0.00834 -0.00836 2.08903 A48 2.09152 0.00020 0.00000 0.00786 0.00789 2.09940 A49 2.09743 -0.00013 0.00000 -0.00555 -0.00556 2.09187 A50 2.09423 -0.00008 0.00000 -0.00232 -0.00233 2.09191 A51 2.09822 -0.00040 0.00000 -0.01290 -0.01290 2.08531 A52 2.09756 -0.00002 0.00000 -0.00216 -0.00216 2.09540 A53 2.08741 0.00042 0.00000 0.01506 0.01506 2.10247 A54 2.10084 0.00020 0.00000 0.00381 0.00379 2.10463 A55 2.11851 -0.00059 0.00000 -0.01779 -0.01778 2.10073 A56 2.06384 0.00038 0.00000 0.01398 0.01399 2.07783 D1 2.73176 -0.00255 0.00000 -0.08311 -0.08087 2.65089 D2 -0.52259 -0.00303 0.00000 -0.04086 -0.03947 -0.56205 D3 -1.38573 -0.00149 0.00000 -0.07697 -0.07464 -1.46037 D4 1.64311 -0.00198 0.00000 -0.03473 -0.03323 1.60988 D5 0.63232 -0.00086 0.00000 -0.02490 -0.02821 0.60411 D6 -2.62202 -0.00134 0.00000 0.01735 0.01320 -2.60883 D7 2.93765 -0.00034 0.00000 -0.00343 -0.00313 2.93452 D8 -0.27519 0.00037 0.00000 0.05190 0.04845 -0.22674 D9 0.76750 -0.00006 0.00000 0.03920 0.04755 0.81505 D10 -2.44534 0.00065 0.00000 0.09452 0.09914 -2.34620 D11 -1.22662 -0.00208 0.00000 -0.10717 -0.11022 -1.33684 D12 1.84373 -0.00137 0.00000 -0.05185 -0.05863 1.78510 D13 3.06539 -0.00094 0.00000 -0.05406 -0.05196 3.01343 D14 -0.08244 -0.00069 0.00000 -0.01513 -0.01373 -0.09617 D15 0.02384 -0.00062 0.00000 -0.08580 -0.08544 -0.06160 D16 -3.12399 -0.00037 0.00000 -0.04686 -0.04721 3.11198 D17 -3.06699 0.00048 0.00000 0.04900 0.05152 -3.01547 D18 -0.02517 0.00077 0.00000 0.09510 0.09411 0.06894 D19 -0.01346 0.00011 0.00000 0.04411 0.04481 0.03135 D20 3.12838 0.00019 0.00000 0.03572 0.03616 -3.11864 D21 3.13530 -0.00017 0.00000 -0.00051 0.00006 3.13536 D22 -0.00604 -0.00009 0.00000 -0.00889 -0.00859 -0.01464 D23 -0.00141 0.00035 0.00000 0.01232 0.01169 0.01029 D24 3.13996 0.00028 0.00000 0.01992 0.01981 -3.12342 D25 0.00494 -0.00004 0.00000 0.00293 0.00329 0.00822 D26 -3.13653 -0.00005 0.00000 0.00308 0.00343 -3.13310 D27 -3.13637 0.00005 0.00000 -0.00652 -0.00688 3.13994 D28 0.00534 0.00004 0.00000 -0.00637 -0.00673 -0.00138 D29 0.01580 -0.00061 0.00000 -0.06354 -0.06450 -0.04870 D30 3.14158 -0.00003 0.00000 -0.00212 -0.00212 3.13946 D31 -0.00053 -0.00002 0.00000 -0.00119 -0.00118 -0.00171 D32 -0.00013 -0.00002 0.00000 -0.00228 -0.00227 -0.00240 D33 3.14094 -0.00001 0.00000 -0.00134 -0.00133 3.13962 D34 -3.14135 0.00001 0.00000 0.00078 0.00079 -3.14056 D35 0.00061 0.00002 0.00000 0.00044 0.00045 0.00106 D36 0.00036 0.00000 0.00000 0.00092 0.00093 0.00129 D37 -3.14086 0.00001 0.00000 0.00059 0.00059 -3.14027 D38 -0.00003 0.00002 0.00000 0.00212 0.00213 0.00209 D39 3.14131 0.00000 0.00000 0.00090 0.00090 -3.14098 D40 -3.14111 0.00001 0.00000 0.00118 0.00120 -3.13991 D41 0.00023 -0.00000 0.00000 -0.00004 -0.00003 0.00020 D42 -0.00003 -0.00000 0.00000 -0.00058 -0.00058 -0.00061 D43 3.14141 -0.00001 0.00000 -0.00109 -0.00109 3.14032 D44 -3.14137 0.00001 0.00000 0.00064 0.00065 -3.14072 D45 0.00007 0.00000 0.00000 0.00014 0.00014 0.00021 D46 0.00026 -0.00001 0.00000 -0.00077 -0.00077 -0.00052 D47 3.14121 -0.00001 0.00000 -0.00013 -0.00014 3.14107 D48 -3.14118 -0.00000 0.00000 -0.00026 -0.00026 -3.14144 D49 -0.00023 0.00000 0.00000 0.00038 0.00038 0.00015 D50 -0.00042 0.00001 0.00000 0.00059 0.00059 0.00016 D51 3.14079 0.00000 0.00000 0.00093 0.00093 -3.14146 D52 -3.14138 0.00001 0.00000 -0.00004 -0.00005 -3.14143 D53 -0.00017 -0.00000 0.00000 0.00030 0.00030 0.00014 D54 3.12413 0.00012 0.00000 0.02174 0.02425 -3.13481 D55 -0.01400 0.00033 0.00000 0.02537 0.02787 0.01387 D56 0.05181 -0.00024 0.00000 -0.02050 -0.02300 0.02881 D57 -3.08632 -0.00003 0.00000 -0.01687 -0.01938 -3.10570 D58 -3.13583 0.00008 0.00000 0.00119 0.00129 -3.13454 D59 0.00387 0.00016 0.00000 0.00331 0.00339 0.00727 D60 0.00250 -0.00012 0.00000 -0.00235 -0.00235 0.00014 D61 -3.14099 -0.00004 0.00000 -0.00023 -0.00025 -3.14124 D62 3.13255 -0.00016 0.00000 -0.00219 -0.00209 3.13045 D63 -0.00649 -0.00012 0.00000 -0.00224 -0.00216 -0.00865 D64 -0.00551 0.00005 0.00000 0.00144 0.00144 -0.00407 D65 3.13864 0.00009 0.00000 0.00139 0.00137 3.14002 D66 0.00097 0.00009 0.00000 0.00166 0.00168 0.00265 D67 -3.14055 0.00008 0.00000 0.00167 0.00167 -3.13888 D68 -3.13869 0.00002 0.00000 -0.00052 -0.00047 -3.13916 D69 0.00299 0.00000 0.00000 -0.00052 -0.00049 0.00250 D70 -0.00146 0.00000 0.00000 -0.00010 -0.00011 -0.00157 D71 3.14091 -0.00001 0.00000 0.00061 0.00060 3.14151 D72 3.14005 0.00001 0.00000 -0.00010 -0.00009 3.13996 D73 -0.00076 0.00001 0.00000 0.00061 0.00062 -0.00015 D74 -0.00155 -0.00007 0.00000 -0.00077 -0.00078 -0.00234 D75 -3.14145 -0.00001 0.00000 0.00021 0.00022 -3.14123 D76 3.13926 -0.00006 0.00000 -0.00148 -0.00149 3.13777 D77 -0.00063 -0.00001 0.00000 -0.00050 -0.00049 -0.00112 D78 0.00508 0.00005 0.00000 0.00005 0.00007 0.00515 D79 -3.13899 0.00000 0.00000 0.00005 0.00009 -3.13890 D80 -3.13820 -0.00001 0.00000 -0.00094 -0.00095 -3.13915 D81 0.00091 -0.00005 0.00000 -0.00095 -0.00093 -0.00002 Item Value Threshold Converged? Maximum Force 0.014015 0.000450 NO RMS Force 0.002315 0.000300 NO Maximum Displacement 1.811856 0.001800 NO RMS Displacement 0.487784 0.001200 NO Predicted change in Energy=-5.704050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653291 0.238034 -0.373996 2 7 0 0.789546 0.166244 1.061845 3 6 0 1.831294 -0.132934 1.824747 4 6 0 1.409574 0.124980 3.103192 5 7 0 0.179222 0.504647 2.989418 6 7 0 -0.223508 0.505116 1.804441 7 6 0 2.133420 0.007418 4.363525 8 6 0 3.452569 -0.406411 4.432150 9 6 0 4.087601 -0.496939 5.648874 10 6 0 3.428241 -0.182472 6.814994 11 6 0 2.120222 0.227369 6.761890 12 6 0 1.478409 0.321083 5.541074 13 1 0 0.447944 0.643672 5.494635 14 1 0 1.595139 0.475815 7.674336 15 1 0 3.939913 -0.259355 7.765763 16 1 0 5.119349 -0.821147 5.690052 17 1 0 3.999587 -0.662159 3.539744 18 1 0 2.754286 -0.461366 1.408248 19 6 0 -0.823502 -0.085237 -0.602044 20 6 0 -1.522471 0.101889 -1.877532 21 6 0 -2.862169 -0.217112 -1.965920 22 6 0 -3.528791 -0.055629 -3.154573 23 6 0 -2.869226 0.421549 -4.267446 24 6 0 -1.535397 0.742816 -4.197584 25 6 0 -0.863034 0.587376 -3.007511 26 1 0 0.182785 0.843935 -2.959828 27 1 0 -1.021834 1.117094 -5.072633 28 1 0 -3.404863 0.544780 -5.199399 29 1 0 -4.579327 -0.304142 -3.219995 30 1 0 -3.368628 -0.591413 -1.091652 31 8 0 -1.328576 -0.524003 0.367250 32 1 0 0.983693 1.195457 -0.747423 33 1 0 1.283257 -0.526005 -0.806229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444077 0.000000 3 C 2.521860 1.325430 0.000000 4 C 3.560278 2.133830 1.370689 0.000000 5 N 3.407107 2.050012 2.119507 1.292616 0.000000 6 N 2.363408 1.300985 2.151681 2.120899 1.251544 7 C 4.968709 3.568236 2.560541 1.458154 2.440142 8 C 5.599134 4.333425 3.082510 2.494461 3.691382 9 C 6.972060 5.688392 4.455038 3.746880 4.832319 10 C 7.717431 6.339008 5.239776 4.236392 5.065894 11 C 7.285112 5.853626 4.958697 3.728481 4.251577 12 C 5.972919 4.534533 3.760551 2.446725 2.869238 13 H 5.886216 4.471494 3.998106 2.629215 2.523421 14 H 8.106742 6.668572 5.885919 4.588342 4.894294 15 H 8.792323 7.419465 6.305389 5.318825 6.126987 16 H 7.605276 6.414237 5.121087 4.620545 5.784117 17 H 5.227371 4.138912 2.814745 2.741958 4.032305 18 H 2.842487 2.091433 1.064544 2.241626 3.172418 19 C 1.528865 2.331029 3.597156 4.331234 3.775184 20 C 2.648225 3.740255 5.000975 5.779709 5.171574 21 C 3.885851 4.759133 6.033642 6.637824 5.858871 22 C 5.030671 6.039490 7.316427 7.973686 7.198048 23 C 5.253642 6.469401 7.714736 8.527742 7.871596 24 C 4.434523 5.779221 6.954856 7.896576 7.392540 25 C 3.058870 4.412260 5.579334 6.535997 6.087389 26 H 2.697224 4.123261 5.154029 6.227529 5.958914 27 H 5.065173 6.466610 7.568141 8.587208 8.174001 28 H 6.312466 7.545829 8.787221 9.606667 8.938904 29 H 5.981134 6.883329 8.159338 8.719734 7.864779 30 H 4.168794 4.743628 5.979530 6.398527 5.517583 31 O 2.248987 2.333526 3.501715 3.924795 3.194893 32 H 1.079478 2.090556 3.016473 4.019270 3.884375 33 H 1.080480 2.052476 2.716042 3.965263 4.085104 6 7 8 9 10 6 N 0.000000 7 C 3.514501 0.000000 8 C 4.609693 1.384239 0.000000 9 C 5.862545 2.392764 1.375456 0.000000 10 C 6.238083 2.778906 2.393467 1.376038 0.000000 11 C 5.490584 2.408465 2.757628 2.373606 1.371752 12 C 4.110087 1.383491 2.378291 2.736542 2.382915 13 H 3.753342 2.127218 3.355491 3.817314 3.362742 14 H 6.145242 3.386829 3.839289 3.355758 2.128867 15 H 7.311350 3.861322 3.372255 2.135293 1.082442 16 H 6.738180 3.370752 2.128963 1.082272 2.129142 17 H 4.712572 2.146981 1.077508 2.117421 3.359136 18 H 3.155680 3.055961 3.103965 4.445436 5.455722 19 C 2.549447 5.780038 6.612945 7.960050 8.549808 20 C 3.925153 7.233620 8.051179 9.406290 10.007518 21 C 4.658301 8.066486 8.991498 10.313229 10.801616 22 C 5.985912 9.412034 10.316045 11.649242 12.157657 23 C 6.623792 9.984569 10.785804 12.148023 12.761011 24 C 6.148322 9.343105 10.033585 11.406482 12.114897 25 C 4.854961 7.977923 8.657979 10.030829 10.746595 26 H 4.793551 7.624712 8.179009 9.547527 10.350538 27 H 6.950251 10.011398 10.615189 11.985914 12.759612 28 H 7.692618 11.063943 11.861529 13.225249 13.840731 29 H 6.698733 10.132513 11.094013 12.402002 12.838884 30 H 4.413786 7.771105 8.779256 10.051814 10.434544 31 O 2.084653 5.313947 6.276670 7.565134 8.019810 32 H 2.906186 5.371694 5.957290 7.308287 8.066266 33 H 3.185773 5.266277 5.671052 7.038007 7.924772 11 12 13 14 15 11 C 0.000000 12 C 1.382425 0.000000 13 H 2.139102 1.080777 0.000000 14 H 1.081664 2.142050 2.468872 0.000000 15 H 2.134464 3.368257 4.262315 2.459024 0.000000 16 H 3.353056 3.818813 4.899583 4.247300 2.452602 17 H 3.834774 3.365772 4.259221 4.916422 4.245591 18 H 5.434876 4.395491 4.820673 6.440947 6.470280 19 C 7.936671 6.572806 6.270357 8.640779 9.630193 20 C 9.376810 8.005563 7.650158 10.054726 11.088791 21 C 10.059644 8.688223 8.207172 10.643415 11.873321 22 C 11.416114 10.041326 9.545273 11.991762 13.231658 23 C 12.106963 10.729356 10.312671 12.749104 13.842909 24 C 11.564571 10.203056 9.893563 12.280637 13.194887 25 C 10.221087 8.867445 8.602809 10.961612 11.825764 26 H 9.932050 8.614949 8.460990 10.733858 11.418036 27 H 12.276810 10.933235 10.679491 13.028623 13.832496 28 H 13.179520 11.800599 11.367333 13.810787 14.922727 29 H 12.033473 10.669742 10.105275 12.546666 13.902026 30 H 9.616444 8.265559 7.711733 10.130178 11.488204 31 O 7.304121 5.946577 5.550636 7.933552 9.086529 32 H 7.656283 6.368239 6.289259 8.474537 9.128529 33 H 7.651438 6.406551 6.462722 8.545227 8.978194 16 17 18 19 20 16 H 0.000000 17 H 2.429603 0.000000 18 H 4.904775 2.476766 0.000000 19 C 8.686168 6.383528 4.121082 0.000000 20 C 10.111088 7.773273 5.422570 1.466440 0.000000 21 C 11.076254 8.808751 6.556617 2.456361 1.379987 22 C 12.393697 10.092483 7.775667 3.719525 2.383477 23 C 12.826278 10.455010 8.038466 4.228119 2.761814 24 C 12.020690 9.616458 7.160781 3.757709 2.406989 25 C 10.649904 8.250635 5.803774 2.498049 1.395495 26 H 10.097653 7.686399 5.234168 2.726742 2.151719 27 H 12.542181 10.126868 7.665014 4.633692 3.389682 28 H 13.896334 11.517604 9.088919 5.309993 3.843741 29 H 13.180310 10.927946 8.673364 4.583428 3.363248 30 H 10.866924 8.703185 6.614869 2.640757 2.122869 31 O 8.366377 6.202671 4.213949 1.177772 2.338458 32 H 7.912739 5.561129 3.244531 2.219745 2.958698 33 H 7.550125 5.126838 2.659326 2.162036 3.068232 21 22 23 24 25 21 C 0.000000 22 C 1.372354 0.000000 23 C 2.388505 1.378844 0.000000 24 C 2.768052 2.387259 1.373752 0.000000 25 C 2.393460 2.746150 2.374814 1.375684 0.000000 26 H 3.374229 3.823995 3.347096 2.120004 1.077885 27 H 3.849494 3.367353 2.131893 1.081453 2.137884 28 H 3.366063 2.134752 1.081956 2.130200 3.356647 29 H 2.128124 1.081511 2.132657 3.364121 3.827635 30 H 1.077472 2.137371 3.370632 3.845480 3.367203 31 O 2.808874 4.178942 4.974744 4.741869 3.583421 32 H 4.274428 5.265177 5.275839 4.295848 2.981302 33 H 4.315652 5.375107 5.488260 4.588683 3.269836 26 27 28 29 30 26 H 0.000000 27 H 2.447380 0.000000 28 H 4.239858 2.454066 0.000000 29 H 4.905455 4.255342 2.453177 0.000000 30 H 4.261789 4.926931 4.262139 2.465393 0.000000 31 O 3.901912 5.690309 6.036626 4.846034 2.508934 32 H 2.379024 4.768199 6.285133 6.269737 4.717424 33 H 2.779525 5.120100 6.513447 6.343925 4.661092 31 32 33 31 O 0.000000 32 H 3.089600 0.000000 33 H 2.863342 1.748321 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227071 1.105345 -0.101443 2 7 0 -0.087412 0.508004 -0.075446 3 6 0 -1.276727 1.029332 0.190095 4 6 0 -2.166572 0.028886 -0.103287 5 7 0 -1.443376 -0.978647 -0.467596 6 7 0 -0.215874 -0.737819 -0.427558 7 6 0 -3.622965 0.028153 -0.031664 8 6 0 -4.352325 1.134925 0.367347 9 6 0 -5.725850 1.079085 0.414141 10 6 0 -6.398239 -0.071095 0.069961 11 6 0 -5.687998 -1.175972 -0.325650 12 6 0 -4.307450 -1.123952 -0.375437 13 1 0 -3.743938 -1.992091 -0.686674 14 1 0 -6.209483 -2.083870 -0.597258 15 1 0 -7.479420 -0.101379 0.112520 16 1 0 -6.285493 1.950944 0.727146 17 1 0 -3.859361 2.051812 0.645425 18 1 0 -1.385705 2.034752 0.522526 19 6 0 2.149822 -0.064071 0.242688 20 6 0 3.609159 -0.033716 0.101770 21 6 0 4.342746 -1.153759 0.436012 22 6 0 5.709911 -1.138779 0.317730 23 6 0 6.361040 -0.009217 -0.130971 24 6 0 5.646503 1.114979 -0.466848 25 6 0 4.275439 1.104313 -0.354704 26 1 0 3.721484 1.989331 -0.622496 27 1 0 6.160969 1.998763 -0.818687 28 1 0 7.439310 -0.008750 -0.220210 29 1 0 6.281842 -2.018996 0.578074 30 1 0 3.825418 -2.030995 0.787830 31 8 0 1.547415 -0.987889 0.655982 32 1 0 1.416412 1.584726 -1.049924 33 1 0 1.263881 1.861347 0.669623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8911616 0.1168232 0.1116968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1358.6180055892 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.19D-06 NBF= 618 NBsUse= 615 1.00D-06 EigRej= 9.57D-07 NBFU= 615 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999907 0.012289 0.005316 0.002615 Ang= 1.56 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) = -857.156123544 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0022 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 0.004616795 -0.004589790 0.000324968 2 7 0.018974269 -0.003186687 -0.031822754 3 6 0.033044663 -0.005332034 -0.003365416 4 6 0.060259925 -0.023581941 0.000678537 5 7 -0.060063988 0.021846985 0.068745046 6 7 -0.019932101 0.054218785 0.007145095 7 6 -0.008044502 0.001055795 -0.004107911 8 6 0.005357918 -0.001923169 -0.005830014 9 6 0.014851568 -0.004945603 -0.001264493 10 6 0.009027875 -0.001683789 0.013083265 11 6 -0.010625824 0.003863779 0.003716384 12 6 -0.011347762 0.004425076 0.008118616 13 1 -0.001204311 0.000204701 -0.000691260 14 1 -0.001791059 0.000613414 0.000666796 15 1 0.000673383 -0.000121202 0.000941999 16 1 0.001472577 -0.000523270 -0.000446682 17 1 0.001438249 -0.000844480 -0.004525551 18 1 0.008488745 -0.002232281 -0.002537884 19 6 0.019550168 0.005777337 -0.024695550 20 6 0.014027544 0.009846252 -0.007733715 21 6 -0.007401130 -0.004308474 0.007805274 22 6 -0.013711845 -0.003144518 -0.001212059 23 6 -0.009267863 0.001005087 -0.011865627 24 6 0.007941313 0.004065618 -0.008109097 25 6 0.006634225 -0.000297667 0.006184715 26 1 0.004183907 0.000957081 0.000907150 27 1 0.001300279 0.000547883 -0.000753309 28 1 -0.000870581 0.000064636 -0.001214957 29 1 -0.001540844 -0.000405123 0.000117268 30 1 -0.001270226 -0.001216079 0.003350236 31 8 -0.068604749 -0.053271238 -0.002524311 32 1 -0.000606631 0.008404324 -0.002731281 33 1 0.004440016 -0.005289408 -0.006353477 ------------------------------------------------------------------- Cartesian Forces: Max 0.068745046 RMS 0.017405997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.170981724 RMS 0.023710686 Search for a local minimum. Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00236 0.00237 0.00266 0.00769 Eigenvalues --- 0.00986 0.01281 0.01285 0.01408 0.01610 Eigenvalues --- 0.01740 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.02151 0.03997 0.05318 0.07520 Eigenvalues --- 0.08507 0.12116 0.15614 0.15968 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.17635 0.21858 Eigenvalues --- 0.22000 0.22001 0.22001 0.23152 0.23305 Eigenvalues --- 0.23487 0.24029 0.24814 0.24896 0.25109 Eigenvalues --- 0.25183 0.25431 0.27106 0.28600 0.29180 Eigenvalues --- 0.30171 0.34427 0.34788 0.34812 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34860 0.34889 0.35643 Eigenvalues --- 0.37528 0.38144 0.38197 0.38424 0.38472 Eigenvalues --- 0.40719 0.41550 0.41767 0.41779 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41796 0.42677 Eigenvalues --- 0.47239 0.71148 0.78668 RFO step: Lambda=-1.41171672D-02 EMin= 4.31451645D-04 Quartic linear search produced a step of -0.84382. Iteration 1 RMS(Cart)= 0.28681517 RMS(Int)= 0.02446104 Iteration 2 RMS(Cart)= 0.07584921 RMS(Int)= 0.00184051 Iteration 3 RMS(Cart)= 0.00246137 RMS(Int)= 0.00104552 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.00104552 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72891 0.04998 0.00918 -0.00712 0.00206 2.73097 R2 2.88914 0.06183 0.00440 0.02125 0.02566 2.91479 R3 2.03992 0.00821 0.02332 -0.00595 0.01737 2.05729 R4 2.04181 0.00887 0.02343 -0.00571 0.01773 2.05954 R5 2.50470 0.03992 0.05861 -0.02271 0.03673 2.54143 R6 2.45851 0.06315 0.09520 -0.04218 0.05337 2.51188 R7 2.59023 0.02097 0.00644 0.00584 0.01244 2.60266 R8 2.01170 0.00904 0.02187 -0.00879 0.01307 2.02477 R9 2.44269 0.06702 0.14984 -0.04937 0.09972 2.54241 R10 2.75551 0.00825 0.02078 -0.01901 0.00177 2.75728 R11 2.36508 0.05621 0.09384 -0.04904 0.04419 2.40926 R12 2.61583 0.01504 0.02824 -0.00859 0.01966 2.63549 R13 2.61442 0.01532 0.02925 -0.00818 0.02108 2.63550 R14 2.59923 0.01305 0.02447 -0.00832 0.01614 2.61537 R15 2.03619 0.00468 0.01123 -0.00231 0.00892 2.04511 R16 2.60033 0.01556 0.02874 -0.00932 0.01942 2.61975 R17 2.04520 0.00154 0.00247 -0.00072 0.00175 2.04695 R18 2.59224 0.01933 0.03644 -0.01148 0.02496 2.61719 R19 2.04552 0.00115 0.00179 -0.00059 0.00120 2.04672 R20 2.61240 0.00819 0.01181 -0.00436 0.00746 2.61987 R21 2.04405 0.00157 0.00372 -0.00098 0.00274 2.04679 R22 2.04237 0.00124 0.00238 -0.00116 0.00122 2.04360 R23 2.77117 0.01179 0.07189 -0.02691 0.04498 2.81615 R24 2.22567 0.04719 0.05428 -0.02162 0.03266 2.25832 R25 2.60780 0.01736 0.03602 -0.00853 0.02749 2.63529 R26 2.63710 0.00510 0.00754 -0.00496 0.00259 2.63969 R27 2.59337 0.01445 0.02537 -0.00926 0.01610 2.60948 R28 2.03613 0.00374 0.00873 -0.00321 0.00552 2.04164 R29 2.60564 0.01383 0.02661 -0.00832 0.01828 2.62391 R30 2.04376 0.00158 0.00318 -0.00092 0.00226 2.04602 R31 2.59601 0.01773 0.03033 -0.01047 0.01985 2.61587 R32 2.04460 0.00148 0.00280 -0.00085 0.00195 2.04655 R33 2.59967 0.01360 0.02700 -0.00796 0.01904 2.61871 R34 2.04365 0.00142 0.00329 -0.00107 0.00222 2.04587 R35 2.03691 0.00433 0.00757 -0.00175 0.00582 2.04273 A1 1.80178 0.17098 0.20893 -0.03097 0.17727 1.97906 A2 1.93818 -0.06926 -0.02841 0.00068 -0.03359 1.90459 A3 1.88346 -0.03033 0.00684 -0.00585 0.00368 1.88714 A4 2.01705 -0.03421 -0.10244 0.06641 -0.03603 1.98102 A5 1.93264 -0.05707 -0.06616 -0.02447 -0.08446 1.84817 A6 1.88634 0.02069 -0.02282 -0.01016 -0.02960 1.85675 A7 2.28854 -0.05393 -0.09945 0.07889 -0.02354 2.26500 A8 2.07273 0.06515 0.07945 -0.05660 0.02001 2.09274 A9 1.92013 -0.01200 0.01758 -0.02732 -0.00996 1.91017 A10 1.82612 0.01493 0.00224 0.00721 0.01128 1.83740 A11 2.12457 -0.00624 0.01046 -0.00717 0.00258 2.12716 A12 2.33191 -0.00854 -0.01223 -0.00040 -0.01334 2.31857 A13 1.84006 0.01081 0.03232 -0.01448 0.01808 1.85814 A14 2.26304 -0.00283 0.00494 0.02135 0.02614 2.28918 A15 2.18005 -0.00798 -0.03723 -0.00683 -0.04421 2.13585 A16 1.97114 -0.02264 -0.04701 0.00258 -0.04498 1.92615 A17 1.86478 0.00965 -0.00328 0.03036 0.02789 1.89267 A18 2.14126 -0.00455 -0.02384 0.00692 -0.01693 2.12433 A19 2.07415 0.00400 0.02038 -0.00316 0.01721 2.09136 A20 2.06777 0.00055 0.00346 -0.00376 -0.00028 2.06749 A21 2.09845 0.00189 0.00868 -0.00082 0.00786 2.10631 A22 2.11028 -0.00214 -0.01506 0.00351 -0.01155 2.09873 A23 2.07445 0.00025 0.00638 -0.00269 0.00369 2.07814 A24 2.10992 -0.00261 -0.01226 0.00398 -0.00830 2.10162 A25 2.08692 0.00079 0.00207 -0.00092 0.00116 2.08808 A26 2.08635 0.00183 0.01019 -0.00307 0.00713 2.09349 A27 2.08562 -0.00040 0.00001 -0.00118 -0.00118 2.08444 A28 2.09627 0.00005 0.00223 0.00000 0.00224 2.09851 A29 2.10129 0.00035 -0.00224 0.00117 -0.00106 2.10023 A30 2.09109 0.00190 0.01134 -0.00275 0.00860 2.09969 A31 2.09307 0.00033 0.00143 -0.00095 0.00047 2.09354 A32 2.09902 -0.00222 -0.01277 0.00370 -0.00907 2.08995 A33 2.11352 -0.00133 -0.01122 0.00451 -0.00669 2.10682 A34 2.07431 -0.00000 0.00287 -0.00339 -0.00052 2.07379 A35 2.09536 0.00133 0.00835 -0.00112 0.00722 2.10257 A36 2.16901 -0.06132 -0.12496 0.03018 -0.09535 2.07366 A37 1.95007 0.10310 0.17072 -0.04111 0.12902 2.07909 A38 2.16393 -0.04199 -0.04748 0.01033 -0.03770 2.12623 A39 2.08167 -0.00147 -0.03861 0.01166 -0.02696 2.05471 A40 2.12169 0.00013 0.04246 -0.01054 0.03190 2.15359 A41 2.07980 0.00134 -0.00384 -0.00120 -0.00503 2.07477 A42 2.09422 0.00083 0.01024 -0.00140 0.00884 2.10305 A43 2.07676 -0.00101 -0.00995 -0.00065 -0.01060 2.06616 A44 2.11221 0.00018 -0.00029 0.00205 0.00176 2.11397 A45 2.10300 -0.00202 -0.00744 0.00187 -0.00559 2.09741 A46 2.09116 0.00079 0.00039 0.00050 0.00090 2.09206 A47 2.08903 0.00123 0.00705 -0.00237 0.00469 2.09372 A48 2.09940 -0.00128 -0.00665 0.00119 -0.00548 2.09393 A49 2.09187 0.00046 0.00469 -0.00106 0.00364 2.09551 A50 2.09191 0.00082 0.00196 -0.00014 0.00183 2.09374 A51 2.08531 0.00150 0.01089 -0.00245 0.00844 2.09375 A52 2.09540 0.00001 0.00182 -0.00041 0.00142 2.09682 A53 2.10247 -0.00151 -0.01271 0.00285 -0.00986 2.09261 A54 2.10463 -0.00037 -0.00319 0.00198 -0.00120 2.10343 A55 2.10073 -0.00054 0.01500 -0.00408 0.01091 2.11164 A56 2.07783 0.00091 -0.01181 0.00210 -0.00972 2.06811 D1 2.65089 -0.01622 0.06824 -0.28371 -0.21603 2.43486 D2 -0.56205 -0.03151 0.03330 -0.38577 -0.35278 -0.91483 D3 -1.46037 0.01192 0.06298 -0.22283 -0.16122 -1.62159 D4 1.60988 -0.00337 0.02804 -0.32489 -0.29797 1.31191 D5 0.60411 -0.02123 0.02380 -0.23837 -0.21301 0.39110 D6 -2.60883 -0.03652 -0.01113 -0.34043 -0.34976 -2.95859 D7 2.93452 -0.01190 0.00264 -0.09259 -0.08678 2.84773 D8 -0.22674 -0.02344 -0.04089 -0.12595 -0.16386 -0.39059 D9 0.81505 -0.02665 -0.04013 -0.10934 -0.15364 0.66141 D10 -2.34620 -0.03818 -0.08366 -0.14270 -0.23071 -2.57691 D11 -1.33684 0.01856 0.09301 -0.12649 -0.03219 -1.36903 D12 1.78510 0.00702 0.04948 -0.15985 -0.10927 1.67583 D13 3.01343 -0.00171 0.04385 -0.10901 -0.06554 2.94789 D14 -0.09617 -0.00562 0.01159 -0.09893 -0.08747 -0.18364 D15 -0.06160 0.00988 0.07210 -0.01241 0.05899 -0.00262 D16 3.11198 0.00597 0.03984 -0.00233 0.03706 -3.13415 D17 -3.01547 0.00460 -0.04347 0.10202 0.05790 -2.95757 D18 0.06894 -0.01009 -0.07941 0.02478 -0.05411 0.01483 D19 0.03135 -0.00555 -0.03782 -0.00266 -0.04112 -0.00977 D20 -3.11864 -0.00439 -0.03051 0.00321 -0.02748 3.13706 D21 3.13536 -0.00079 -0.00005 -0.01466 -0.01519 3.12017 D22 -0.01464 0.00037 0.00725 -0.00879 -0.00155 -0.01619 D23 0.01029 -0.00013 -0.00987 0.01888 0.00926 0.01954 D24 -3.12342 -0.00124 -0.01672 0.01319 -0.00330 -3.12672 D25 0.00822 -0.00057 -0.00277 -0.00376 -0.00670 0.00152 D26 -3.13310 -0.00069 -0.00290 -0.00474 -0.00781 -3.14091 D27 3.13994 0.00087 0.00580 0.00315 0.00912 -3.13412 D28 -0.00138 0.00076 0.00568 0.00216 0.00801 0.00663 D29 -0.04870 0.00626 0.05443 -0.02826 0.02732 -0.02138 D30 3.13946 -0.00004 0.00179 -0.00248 -0.00069 3.13877 D31 -0.00171 -0.00007 0.00099 -0.00201 -0.00102 -0.00273 D32 -0.00240 0.00007 0.00191 -0.00150 0.00041 -0.00199 D33 3.13962 0.00005 0.00112 -0.00103 0.00008 3.13970 D34 -3.14056 0.00009 -0.00067 0.00153 0.00086 -3.13970 D35 0.00106 0.00012 -0.00038 0.00180 0.00143 0.00249 D36 0.00129 -0.00002 -0.00079 0.00058 -0.00021 0.00108 D37 -3.14027 0.00000 -0.00050 0.00086 0.00035 -3.13992 D38 0.00209 -0.00008 -0.00179 0.00143 -0.00037 0.00172 D39 -3.14098 -0.00004 -0.00076 0.00035 -0.00041 -3.14138 D40 -3.13991 -0.00006 -0.00101 0.00097 -0.00005 -3.13996 D41 0.00020 -0.00001 0.00003 -0.00011 -0.00009 0.00011 D42 -0.00061 0.00003 0.00049 -0.00037 0.00011 -0.00049 D43 3.14032 0.00003 0.00092 -0.00099 -0.00007 3.14025 D44 -3.14072 -0.00002 -0.00055 0.00070 0.00015 -3.14057 D45 0.00021 -0.00001 -0.00012 0.00008 -0.00003 0.00017 D46 -0.00052 0.00004 0.00065 -0.00056 0.00010 -0.00042 D47 3.14107 -0.00001 0.00011 -0.00042 -0.00030 3.14077 D48 -3.14144 0.00003 0.00022 0.00006 0.00028 -3.14116 D49 0.00015 -0.00002 -0.00032 0.00020 -0.00012 0.00003 D50 0.00016 -0.00004 -0.00049 0.00045 -0.00005 0.00012 D51 -3.14146 -0.00006 -0.00079 0.00017 -0.00062 3.14110 D52 -3.14143 0.00001 0.00004 0.00031 0.00035 -3.14107 D53 0.00014 -0.00001 -0.00025 0.00003 -0.00022 -0.00009 D54 -3.13481 -0.00573 -0.02046 -0.01595 -0.03627 3.11211 D55 0.01387 -0.00552 -0.02351 -0.00367 -0.02701 -0.01314 D56 0.02881 0.00567 0.01941 0.02194 0.04117 0.06998 D57 -3.10570 0.00588 0.01636 0.03422 0.05043 -3.05527 D58 -3.13454 0.00016 -0.00109 0.00628 0.00495 -3.12959 D59 0.00727 0.00017 -0.00286 0.00983 0.00675 0.01402 D60 0.00014 -0.00005 0.00198 -0.00573 -0.00372 -0.00358 D61 -3.14124 -0.00004 0.00021 -0.00218 -0.00192 3.14003 D62 3.13045 -0.00021 0.00177 -0.01010 -0.00855 3.12190 D63 -0.00865 -0.00020 0.00182 -0.00854 -0.00688 -0.01553 D64 -0.00407 0.00001 -0.00122 0.00211 0.00089 -0.00317 D65 3.14002 0.00002 -0.00116 0.00367 0.00257 -3.14060 D66 0.00265 0.00005 -0.00142 0.00487 0.00340 0.00605 D67 -3.13888 0.00002 -0.00141 0.00438 0.00297 -3.13591 D68 -3.13916 0.00004 0.00040 0.00125 0.00155 -3.13761 D69 0.00250 0.00001 0.00041 0.00076 0.00112 0.00361 D70 -0.00157 -0.00001 0.00009 -0.00030 -0.00019 -0.00175 D71 3.14151 -0.00004 -0.00051 -0.00026 -0.00074 3.14077 D72 3.13996 0.00002 0.00008 0.00020 0.00025 3.14021 D73 -0.00015 -0.00001 -0.00052 0.00023 -0.00031 -0.00045 D74 -0.00234 -0.00003 0.00066 -0.00332 -0.00264 -0.00497 D75 -3.14123 -0.00001 -0.00018 -0.00051 -0.00070 3.14126 D76 3.13777 0.00000 0.00126 -0.00336 -0.00208 3.13569 D77 -0.00112 0.00003 0.00041 -0.00054 -0.00014 -0.00126 D78 0.00515 0.00003 -0.00006 0.00240 0.00230 0.00745 D79 -3.13890 0.00002 -0.00008 0.00085 0.00069 -3.13820 D80 -3.13915 0.00001 0.00080 -0.00043 0.00038 -3.13877 D81 -0.00002 0.00000 0.00078 -0.00198 -0.00122 -0.00124 Item Value Threshold Converged? Maximum Force 0.170982 0.000450 NO RMS Force 0.023711 0.000300 NO Maximum Displacement 1.128049 0.001800 NO RMS Displacement 0.337153 0.001200 NO Predicted change in Energy=-2.351990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286807 0.171105 -0.171460 2 7 0 0.513131 0.143564 1.255609 3 6 0 1.606535 -0.225136 1.946405 4 6 0 1.371675 0.180975 3.241313 5 7 0 0.164576 0.775096 3.241599 6 7 0 -0.347888 0.738948 2.074762 7 6 0 2.182764 0.059099 4.448053 8 6 0 3.436347 -0.551836 4.430258 9 6 0 4.189216 -0.652901 5.587159 10 6 0 3.706446 -0.148798 6.784939 11 6 0 2.462255 0.458800 6.815364 12 6 0 1.705992 0.562652 5.658076 13 1 0 0.733960 1.036151 5.678867 14 1 0 2.076522 0.854895 7.746738 15 1 0 4.297513 -0.230561 7.688826 16 1 0 5.160817 -1.130610 5.553956 17 1 0 3.833680 -0.954190 3.507515 18 1 0 2.433303 -0.718399 1.476108 19 6 0 -1.119710 -0.314321 -0.577901 20 6 0 -1.625027 0.009796 -1.941876 21 6 0 -2.884670 -0.470831 -2.298282 22 6 0 -3.402580 -0.216440 -3.552824 23 6 0 -2.668109 0.516380 -4.475593 24 6 0 -1.414178 0.995549 -4.137628 25 6 0 -0.895591 0.748405 -2.876549 26 1 0 0.084444 1.136419 -2.636843 27 1 0 -0.839069 1.566960 -4.855137 28 1 0 -3.075678 0.714207 -5.459266 29 1 0 -4.383870 -0.590036 -3.816933 30 1 0 -3.441287 -1.042382 -1.569754 31 8 0 -1.729369 -1.020916 0.168553 32 1 0 0.531274 1.161244 -0.552328 33 1 0 0.987783 -0.519938 -0.639316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445167 0.000000 3 C 2.526666 1.344869 0.000000 4 C 3.581069 2.163681 1.377270 0.000000 5 N 3.468244 2.112931 2.181109 1.345388 0.000000 6 N 2.402248 1.329228 2.183050 2.151528 1.274926 7 C 4.994708 3.603680 2.582842 1.459089 2.457899 8 C 5.622994 4.371175 3.102333 2.492684 3.725339 9 C 7.004961 5.736748 4.484229 3.759904 4.872223 10 C 7.758076 6.391887 5.275117 4.256429 5.094475 11 C 7.323322 5.899943 4.990669 3.747051 4.260419 12 C 6.012561 4.580422 3.795655 2.469451 2.874101 13 H 5.930816 4.517819 4.035282 2.660766 2.516471 14 H 8.146687 6.714531 5.918717 4.609753 4.894709 15 H 8.833527 7.473138 6.341671 5.339500 6.153889 16 H 7.630912 6.457576 5.144630 4.628841 5.825902 17 H 5.232729 4.159590 2.815805 2.724139 4.064907 18 H 2.848358 2.116285 1.071463 2.247638 3.239539 19 C 1.542441 2.497517 3.716516 4.586798 4.174302 20 C 2.610652 3.848835 5.061316 5.989572 5.536856 21 C 3.872173 4.955066 6.184550 7.016298 6.445193 22 C 5.019501 6.211556 7.438604 8.313347 7.737695 23 C 5.232237 6.565514 7.750129 8.716823 8.224725 24 C 4.393580 5.790286 6.901467 7.929267 7.549441 25 C 3.008130 4.407387 5.519901 6.549100 6.209380 26 H 2.655352 4.039891 5.017645 6.092828 5.890081 27 H 5.015260 6.418389 7.446715 8.506518 8.197041 28 H 6.289846 7.635099 8.811893 9.785876 9.284826 29 H 5.973612 7.088686 8.320708 9.140000 8.507339 30 H 4.162507 5.002657 6.205786 6.914302 6.281289 31 O 2.366747 2.750729 3.862937 4.528010 4.031910 32 H 1.088668 2.074762 3.053179 4.007357 3.831117 33 H 1.089860 2.063073 2.675017 3.962062 4.173282 6 7 8 9 10 6 N 0.000000 7 C 3.535380 0.000000 8 C 4.640574 1.394643 0.000000 9 C 5.904193 2.414613 1.383996 0.000000 10 C 6.277857 2.797474 2.404145 1.386313 0.000000 11 C 5.518034 2.417030 2.767484 2.393065 1.384959 12 C 4.133963 1.394644 2.396612 2.765683 2.403705 13 H 3.774693 2.137420 3.373962 3.847090 3.385730 14 H 6.169483 3.394981 3.850591 3.376493 2.142220 15 H 7.351015 3.880551 3.385718 2.146417 1.083078 16 H 6.778339 3.392230 2.138100 1.083197 2.143471 17 H 4.733393 2.153344 1.082228 2.131220 3.377329 18 H 3.196447 3.082164 3.124235 4.470823 5.488991 19 C 2.956637 6.025446 6.774639 8.142929 8.805145 20 C 4.277397 7.438609 8.157024 9.535773 10.227759 21 C 5.198301 8.454156 9.232284 10.594961 11.227262 22 C 6.474073 9.761456 10.517272 11.889707 12.546400 23 C 6.952705 10.167180 10.849869 12.233115 12.956735 24 C 6.308455 9.355686 9.966478 11.344025 12.117458 25 C 4.981520 7.975037 8.593355 9.972626 10.739090 26 H 4.748064 7.467216 8.001836 9.364028 10.175492 27 H 6.996453 9.897195 10.439686 11.800550 12.613361 28 H 8.012679 11.235451 11.908486 13.291771 14.023642 29 H 7.264118 10.576013 11.365448 12.725514 13.343447 30 H 5.101446 8.310068 9.140166 10.468891 11.031295 31 O 2.939258 5.897910 6.713180 8.032831 8.607278 32 H 2.802295 5.380144 6.016665 7.373260 8.101444 33 H 3.276435 5.257812 5.630015 7.002559 7.915076 11 12 13 14 15 11 C 0.000000 12 C 1.386375 0.000000 13 H 2.147548 1.081424 0.000000 14 H 1.083115 2.141309 2.472127 0.000000 15 H 2.146236 3.386608 4.282920 2.472725 0.000000 16 H 3.376331 3.848869 4.930265 4.273569 2.472459 17 H 3.849572 3.384195 4.276036 4.932687 4.268740 18 H 5.467567 4.433839 4.861008 6.474824 6.504701 19 C 8.251579 6.902252 6.663859 8.993474 9.883931 20 C 9.674540 8.316286 8.043255 10.406002 11.308611 21 C 10.607184 9.243695 8.888216 11.281551 12.303813 22 C 11.931117 10.561494 10.193334 12.603507 13.625943 23 C 12.402003 11.037489 10.721815 13.115315 14.037483 24 C 11.631116 10.289737 10.048867 12.387208 13.190595 25 C 10.261198 8.924268 8.713976 11.031727 11.813292 26 H 9.770229 8.471381 8.341640 10.576690 11.235570 27 H 12.178971 10.863407 10.664025 12.954341 13.673572 28 H 13.468499 12.103001 11.776035 14.176159 15.103935 29 H 12.689177 11.322142 10.909028 13.324525 14.417979 30 H 10.364148 9.017325 8.619484 10.992857 12.094188 31 O 7.996209 6.666652 6.376761 8.685180 9.669668 32 H 7.648856 6.348810 6.235745 8.447255 9.167240 33 H 7.661869 6.430005 6.511933 8.567462 8.966382 16 17 18 19 20 16 H 0.000000 17 H 2.445473 0.000000 18 H 4.923220 2.478562 0.000000 19 C 8.815385 6.452606 4.123850 0.000000 20 C 10.175249 7.773199 5.355645 1.490243 0.000000 21 C 11.261563 8.892533 6.525960 2.469674 1.394535 22 C 12.533990 10.136869 7.720081 3.751165 2.409570 23 C 12.829517 10.400282 7.935480 4.275466 2.786462 24 C 11.902853 9.475743 7.018174 3.804488 2.416091 25 C 10.549132 8.125337 5.672625 2.542322 1.396866 26 H 9.899402 7.495369 5.086635 2.791752 2.162071 27 H 12.313599 9.905793 7.484380 4.681103 3.395523 28 H 13.875671 11.442287 8.972215 5.358302 3.869446 29 H 13.386815 11.014003 8.631721 4.606744 3.389226 30 H 11.169209 8.871955 6.625183 2.627464 2.131749 31 O 8.745814 6.488500 4.373678 1.195054 2.350992 32 H 7.998247 5.644756 3.356385 2.214429 2.811817 33 H 7.492913 5.048159 2.569812 2.118390 2.967163 21 22 23 24 25 21 C 0.000000 22 C 1.380876 0.000000 23 C 2.400452 1.388516 0.000000 24 C 2.774132 2.400969 1.384256 0.000000 25 C 2.403615 2.770066 2.398458 1.385761 0.000000 26 H 3.393157 3.850790 3.367789 2.125575 1.080964 27 H 3.856757 3.383507 2.143165 1.082626 2.141970 28 H 3.381215 2.146507 1.082986 2.141602 3.379996 29 H 2.137314 1.082709 2.145187 3.381715 3.852770 30 H 1.080392 2.148544 3.386952 3.854388 3.375678 31 O 2.778955 4.158781 4.981226 4.765362 3.619161 32 H 4.169017 5.135776 5.103324 4.082477 2.758330 33 H 4.213131 5.277871 5.399678 4.506030 3.187633 26 27 28 29 30 26 H 0.000000 27 H 2.441121 0.000000 28 H 4.258017 2.468720 0.000000 29 H 4.933467 4.277395 2.471776 0.000000 30 H 4.279794 4.936997 4.283407 2.478485 0.000000 31 O 3.976715 5.720768 6.041154 4.807924 2.439844 32 H 2.132013 4.533940 6.106389 6.154939 4.655359 33 H 2.747663 5.046353 6.423920 6.241540 4.555801 31 32 33 31 O 0.000000 32 H 3.223662 0.000000 33 H 2.878636 1.744230 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228171 0.723050 -0.048464 2 7 0 -0.119742 0.201949 -0.058113 3 6 0 -1.272973 0.792120 0.303035 4 6 0 -2.266934 -0.051333 -0.141378 5 7 0 -1.649860 -1.081374 -0.748258 6 7 0 -0.384391 -0.939760 -0.685257 7 6 0 -3.719824 0.041558 -0.044311 8 6 0 -4.345420 1.120187 0.580363 9 6 0 -5.725595 1.188234 0.657382 10 6 0 -6.509250 0.181448 0.115045 11 6 0 -5.899352 -0.895476 -0.506543 12 6 0 -4.517086 -0.966198 -0.586375 13 1 0 -4.038047 -1.806084 -1.070721 14 1 0 -6.503440 -1.687180 -0.932478 15 1 0 -7.589065 0.237011 0.178051 16 1 0 -6.193766 2.033878 1.146277 17 1 0 -3.754736 1.917444 1.012439 18 1 0 -1.290814 1.731521 0.818049 19 6 0 2.276954 -0.300425 0.432866 20 6 0 3.715961 -0.045319 0.141310 21 6 0 4.647808 -0.966796 0.618037 22 6 0 5.997236 -0.779119 0.393003 23 6 0 6.439721 0.336068 -0.305955 24 6 0 5.526658 1.261827 -0.780773 25 6 0 4.171372 1.071622 -0.563158 26 1 0 3.479127 1.807746 -0.947088 27 1 0 5.868730 2.132459 -1.325811 28 1 0 7.498507 0.481906 -0.480780 29 1 0 6.711477 -1.503745 0.763186 30 1 0 4.286920 -1.826973 1.163108 31 8 0 1.924698 -1.218602 1.111850 32 1 0 1.453063 1.148596 -1.024954 33 1 0 1.267722 1.547857 0.662819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7231727 0.1104594 0.1075530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1329.8792105773 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.17D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.89D-07 NBFU= 617 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999932 0.011312 0.002715 0.000710 Ang= 1.34 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 -0.007478 -0.004119 -0.001789 Ang= -1.00 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) = -857.210673595 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0035 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 0.002444989 -0.001406139 -0.003936112 2 7 0.000237588 -0.002992450 -0.005086469 3 6 0.012850830 -0.006382233 -0.001939914 4 6 0.012928756 -0.006565505 -0.003865779 5 7 -0.011239756 0.005577328 0.023238616 6 7 -0.023152362 0.016655998 -0.014269195 7 6 0.000609627 -0.000349013 0.000102729 8 6 0.001556098 -0.001150965 -0.002436595 9 6 0.004585959 -0.002492179 -0.000621826 10 6 0.003149678 -0.000620012 0.003907341 11 6 -0.003100822 0.001955306 0.001686923 12 6 -0.003381100 0.002160267 0.002249994 13 1 -0.000418060 0.000144318 0.000036318 14 1 -0.000519332 0.000281757 0.000196934 15 1 0.000271518 -0.000067673 0.000263453 16 1 0.000436487 -0.000250756 -0.000138600 17 1 0.000201961 -0.000417777 -0.001267746 18 1 0.002885233 -0.001928934 -0.000878293 19 6 0.013214779 0.006530046 -0.007186321 20 6 0.003038397 0.003621434 -0.000599595 21 6 -0.001936376 -0.001873477 0.002601090 22 6 -0.004300789 -0.001612292 -0.001286376 23 6 -0.002376155 0.000479832 -0.004129812 24 6 0.003021296 0.002261922 -0.001937156 25 6 0.002728905 0.000556955 0.002036326 26 1 0.000944831 0.000325245 0.000716942 27 1 0.000368693 0.000241322 -0.000187058 28 1 -0.000256372 0.000042481 -0.000414908 29 1 -0.000457594 -0.000208975 -0.000055977 30 1 -0.000754311 -0.000709876 0.000873680 31 8 -0.012783497 -0.012463812 0.012741920 32 1 -0.003330706 0.002294761 -0.000042765 33 1 0.002531606 -0.001636904 -0.000371768 ------------------------------------------------------------------- Cartesian Forces: Max 0.023238616 RMS 0.005699726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022418067 RMS 0.003907496 Search for a local minimum. Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -3.08D-03 DEPred=-2.35D-02 R= 1.31D-01 Trust test= 1.31D-01 RLast= 8.84D-01 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00237 0.00237 0.00263 0.00832 Eigenvalues --- 0.01004 0.01281 0.01283 0.01437 0.01607 Eigenvalues --- 0.01744 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.02210 0.03738 0.04507 0.06175 Eigenvalues --- 0.09145 0.13031 0.15624 0.15951 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16014 0.18305 0.21764 Eigenvalues --- 0.22000 0.22001 0.22003 0.22786 0.23294 Eigenvalues --- 0.23503 0.23944 0.24482 0.24933 0.25075 Eigenvalues --- 0.25285 0.25757 0.26807 0.28590 0.29145 Eigenvalues --- 0.30074 0.34757 0.34806 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34836 0.34859 0.34908 0.37473 Eigenvalues --- 0.38193 0.38222 0.38458 0.38489 0.39124 Eigenvalues --- 0.41327 0.41738 0.41756 0.41789 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.42573 0.43058 Eigenvalues --- 0.52360 0.67699 0.84367 RFO step: Lambda=-5.87362877D-03 EMin= 9.30798936D-04 Quartic linear search produced a step of -0.30000. Iteration 1 RMS(Cart)= 0.16395566 RMS(Int)= 0.00617703 Iteration 2 RMS(Cart)= 0.01737483 RMS(Int)= 0.00059656 Iteration 3 RMS(Cart)= 0.00013383 RMS(Int)= 0.00059352 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00059352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73097 0.00077 0.00265 -0.02172 -0.01908 2.71189 R2 2.91479 -0.00036 -0.00613 -0.02076 -0.02689 2.88790 R3 2.05729 0.00135 0.00308 0.00069 0.00377 2.06106 R4 2.05954 0.00283 0.00301 0.00204 0.00506 2.06459 R5 2.54143 0.01132 0.00982 0.00501 0.01448 2.55592 R6 2.51188 0.01858 0.01784 0.01026 0.02750 2.53938 R7 2.60266 0.00411 -0.00144 -0.00356 -0.00452 2.59815 R8 2.02477 0.00350 0.00385 0.00309 0.00694 2.03171 R9 2.54241 0.02242 0.02335 0.02110 0.04502 2.58743 R10 2.75728 0.00524 0.00686 0.00999 0.01684 2.77412 R11 2.40926 0.02219 0.02011 0.02234 0.04231 2.45157 R12 2.63549 0.00505 0.00414 0.00286 0.00700 2.64249 R13 2.63550 0.00488 0.00408 0.00190 0.00597 2.64147 R14 2.61537 0.00437 0.00386 0.00273 0.00658 2.62196 R15 2.04511 0.00131 0.00132 0.00032 0.00164 2.04675 R16 2.61975 0.00512 0.00439 0.00296 0.00736 2.62711 R17 2.04695 0.00051 0.00035 0.00013 0.00048 2.04743 R18 2.61719 0.00632 0.00547 0.00340 0.00887 2.62607 R19 2.04672 0.00037 0.00028 0.00016 0.00044 2.04716 R20 2.61987 0.00277 0.00196 0.00158 0.00354 2.62341 R21 2.04679 0.00046 0.00050 0.00033 0.00083 2.04762 R22 2.04360 0.00044 0.00048 0.00037 0.00085 2.04445 R23 2.81615 0.00285 0.01206 0.00402 0.01609 2.83224 R24 2.25832 0.02185 0.00950 0.01000 0.01950 2.27782 R25 2.63529 0.00508 0.00456 0.00298 0.00753 2.64282 R26 2.63969 0.00224 0.00190 -0.00008 0.00182 2.64152 R27 2.60948 0.00478 0.00419 0.00235 0.00654 2.61602 R28 2.04164 0.00135 0.00145 0.00115 0.00260 2.04424 R29 2.62391 0.00476 0.00398 0.00386 0.00784 2.63176 R30 2.04602 0.00050 0.00045 0.00024 0.00070 2.04672 R31 2.61587 0.00598 0.00483 0.00291 0.00774 2.62360 R32 2.04655 0.00048 0.00041 0.00025 0.00066 2.04721 R33 2.61871 0.00423 0.00388 0.00303 0.00692 2.62562 R34 2.04587 0.00045 0.00050 0.00037 0.00087 2.04674 R35 2.04273 0.00113 0.00095 0.00091 0.00185 2.04458 A1 1.97906 -0.00068 0.02110 -0.07488 -0.05354 1.92552 A2 1.90459 0.00034 -0.00002 0.04774 0.04649 1.95108 A3 1.88714 0.00016 0.00133 0.02157 0.02307 1.91021 A4 1.98102 -0.00099 -0.02561 0.00458 -0.02063 1.96039 A5 1.84817 0.00028 0.00182 0.01172 0.01448 1.86266 A6 1.85675 0.00107 0.00076 -0.00715 -0.00693 1.84982 A7 2.26500 -0.00665 -0.02830 0.01839 -0.00844 2.25656 A8 2.09274 -0.00058 0.02224 -0.04935 -0.02625 2.06648 A9 1.91017 0.00716 0.00924 0.01724 0.02328 1.93345 A10 1.83740 -0.00090 -0.00259 -0.00679 -0.01188 1.82552 A11 2.12716 0.00113 0.00294 0.00527 0.00854 2.13569 A12 2.31857 -0.00022 -0.00035 0.00214 0.00199 2.32057 A13 1.85814 0.00426 0.00606 0.00810 0.01319 1.87134 A14 2.28918 -0.00422 -0.00609 -0.01240 -0.01800 2.27118 A15 2.13585 -0.00004 0.00002 0.00430 0.00481 2.14066 A16 1.92615 -0.00254 -0.00322 -0.00328 -0.00877 1.91738 A17 1.89267 -0.00794 -0.00953 -0.01309 -0.02628 1.86639 A18 2.12433 -0.00131 -0.00340 -0.00406 -0.00746 2.11688 A19 2.09136 0.00093 0.00208 0.00182 0.00390 2.09526 A20 2.06749 0.00038 0.00131 0.00224 0.00356 2.07105 A21 2.10631 0.00044 0.00073 0.00040 0.00113 2.10744 A22 2.09873 -0.00055 -0.00189 -0.00271 -0.00460 2.09413 A23 2.07814 0.00011 0.00116 0.00231 0.00347 2.08161 A24 2.10162 -0.00088 -0.00187 -0.00223 -0.00411 2.09751 A25 2.08808 0.00031 0.00039 0.00027 0.00066 2.08874 A26 2.09349 0.00057 0.00148 0.00196 0.00344 2.09693 A27 2.08444 0.00001 0.00036 0.00078 0.00114 2.08558 A28 2.09851 -0.00010 0.00012 0.00050 0.00062 2.09914 A29 2.10023 0.00009 -0.00048 -0.00128 -0.00176 2.09847 A30 2.09969 0.00054 0.00145 0.00166 0.00312 2.10281 A31 2.09354 0.00016 0.00037 0.00055 0.00091 2.09446 A32 2.08995 -0.00070 -0.00182 -0.00221 -0.00403 2.08592 A33 2.10682 -0.00049 -0.00198 -0.00286 -0.00484 2.10198 A34 2.07379 0.00026 0.00118 0.00249 0.00367 2.07746 A35 2.10257 0.00023 0.00080 0.00037 0.00117 2.10374 A36 2.07366 -0.00573 -0.01582 0.01471 -0.00111 2.07254 A37 2.07909 0.00487 0.02199 -0.02652 -0.00454 2.07455 A38 2.12623 0.00093 -0.00557 0.01005 0.00450 2.13072 A39 2.05471 -0.00003 -0.00564 -0.00275 -0.00838 2.04633 A40 2.15359 -0.00097 0.00553 0.00031 0.00584 2.15944 A41 2.07477 0.00100 0.00014 0.00243 0.00258 2.07735 A42 2.10305 -0.00014 0.00099 -0.00025 0.00074 2.10379 A43 2.06616 0.00014 -0.00036 0.00082 0.00046 2.06662 A44 2.11397 0.00000 -0.00063 -0.00057 -0.00120 2.11277 A45 2.09741 -0.00060 -0.00097 -0.00120 -0.00217 2.09524 A46 2.09206 0.00022 -0.00013 -0.00044 -0.00057 2.09149 A47 2.09372 0.00038 0.00110 0.00164 0.00274 2.09645 A48 2.09393 -0.00014 -0.00072 -0.00014 -0.00086 2.09307 A49 2.09551 -0.00002 0.00058 0.00057 0.00114 2.09666 A50 2.09374 0.00016 0.00015 -0.00043 -0.00028 2.09346 A51 2.09375 0.00017 0.00134 0.00135 0.00269 2.09644 A52 2.09682 0.00009 0.00022 0.00135 0.00157 2.09839 A53 2.09261 -0.00026 -0.00156 -0.00270 -0.00426 2.08835 A54 2.10343 -0.00030 -0.00078 -0.00220 -0.00298 2.10045 A55 2.11164 -0.00033 0.00206 0.00321 0.00527 2.11691 A56 2.06811 0.00062 -0.00128 -0.00101 -0.00229 2.06582 D1 2.43486 -0.00146 0.08907 -0.23738 -0.14819 2.28667 D2 -0.91483 -0.00106 0.11767 -0.32886 -0.21102 -1.12585 D3 -1.62159 -0.00304 0.07076 -0.25016 -0.18019 -1.80177 D4 1.31191 -0.00264 0.09936 -0.34164 -0.24301 1.06890 D5 0.39110 -0.00151 0.07237 -0.22187 -0.14892 0.24218 D6 -2.95859 -0.00110 0.10097 -0.31336 -0.21175 3.11284 D7 2.84773 -0.00138 0.02697 -0.09688 -0.06918 2.77855 D8 -0.39059 -0.00038 0.03462 -0.11645 -0.08122 -0.47182 D9 0.66141 -0.00044 0.03182 -0.10356 -0.07234 0.58907 D10 -2.57691 0.00056 0.03947 -0.12313 -0.08438 -2.66130 D11 -1.36903 -0.00138 0.04272 -0.10466 -0.06187 -1.43090 D12 1.67583 -0.00039 0.05037 -0.12423 -0.07391 1.60191 D13 2.94789 0.00155 0.03525 0.02649 0.06264 3.01053 D14 -0.18364 0.00043 0.03036 -0.02865 0.00236 -0.18127 D15 -0.00262 0.00174 0.00794 0.11697 0.12609 0.12347 D16 -3.13415 0.00062 0.00305 0.06183 0.06581 -3.06834 D17 -2.95757 -0.00151 -0.03283 -0.07382 -0.10451 -3.06208 D18 0.01483 -0.00256 -0.01200 -0.14626 -0.15870 -0.14387 D19 -0.00977 -0.00041 -0.00111 -0.04765 -0.04785 -0.05763 D20 3.13706 -0.00081 -0.00260 -0.04910 -0.05140 3.08565 D21 3.12017 0.00090 0.00454 0.01624 0.02177 -3.14125 D22 -0.01619 0.00050 0.00304 0.01478 0.01822 0.00203 D23 0.01954 -0.00116 -0.00629 -0.04083 -0.04776 -0.02821 D24 -3.12672 -0.00081 -0.00495 -0.03959 -0.04462 3.11184 D25 0.00152 0.00022 0.00102 0.00557 0.00694 0.00846 D26 -3.14091 0.00023 0.00131 0.00547 0.00712 -3.13379 D27 -3.13412 -0.00025 -0.00067 0.00392 0.00291 -3.13122 D28 0.00663 -0.00023 -0.00039 0.00381 0.00309 0.00971 D29 -0.02138 0.00243 0.01116 0.11495 0.12464 0.10326 D30 3.13877 0.00004 0.00084 0.00208 0.00293 -3.14149 D31 -0.00273 -0.00001 0.00066 0.00013 0.00079 -0.00194 D32 -0.00199 0.00003 0.00056 0.00219 0.00275 0.00076 D33 3.13970 -0.00002 0.00037 0.00023 0.00061 3.14031 D34 -3.13970 0.00000 -0.00050 -0.00033 -0.00083 -3.14053 D35 0.00249 0.00002 -0.00056 0.00058 0.00002 0.00251 D36 0.00108 0.00001 -0.00022 -0.00044 -0.00065 0.00042 D37 -3.13992 0.00003 -0.00028 0.00047 0.00019 -3.13973 D38 0.00172 -0.00005 -0.00053 -0.00252 -0.00304 -0.00132 D39 -3.14138 -0.00003 -0.00015 -0.00144 -0.00159 3.14021 D40 -3.13996 -0.00000 -0.00034 -0.00058 -0.00092 -3.14088 D41 0.00011 0.00002 0.00003 0.00049 0.00053 0.00065 D42 -0.00049 0.00003 0.00014 0.00103 0.00117 0.00068 D43 3.14025 0.00002 0.00035 0.00094 0.00129 3.14154 D44 -3.14057 0.00001 -0.00024 -0.00004 -0.00028 -3.14085 D45 0.00017 -0.00000 -0.00003 -0.00013 -0.00016 0.00001 D46 -0.00042 0.00001 0.00020 0.00072 0.00092 0.00050 D47 3.14077 -0.00002 0.00013 -0.00062 -0.00049 3.14028 D48 -3.14116 0.00002 -0.00001 0.00081 0.00080 -3.14036 D49 0.00003 -0.00001 -0.00008 -0.00053 -0.00061 -0.00058 D50 0.00012 -0.00003 -0.00016 -0.00101 -0.00117 -0.00105 D51 3.14110 -0.00005 -0.00009 -0.00193 -0.00203 3.13908 D52 -3.14107 0.00000 -0.00009 0.00032 0.00023 -3.14084 D53 -0.00009 -0.00001 -0.00002 -0.00060 -0.00063 -0.00071 D54 3.11211 0.00059 0.00361 -0.01277 -0.00908 3.10303 D55 -0.01314 0.00052 -0.00026 -0.01222 -0.01238 -0.02552 D56 0.06998 -0.00064 -0.00545 0.00945 0.00390 0.07389 D57 -3.05527 -0.00071 -0.00931 0.01000 0.00060 -3.05467 D58 -3.12959 0.00002 -0.00187 0.00272 0.00082 -3.12877 D59 0.01402 -0.00001 -0.00304 0.00130 -0.00177 0.01225 D60 -0.00358 0.00006 0.00182 0.00217 0.00400 0.00042 D61 3.14003 0.00004 0.00065 0.00075 0.00141 3.14144 D62 3.12190 0.00000 0.00319 -0.00392 -0.00075 3.12115 D63 -0.01553 -0.00003 0.00271 -0.00377 -0.00107 -0.01660 D64 -0.00317 -0.00005 -0.00070 -0.00332 -0.00402 -0.00719 D65 -3.14060 -0.00009 -0.00118 -0.00316 -0.00433 3.13825 D66 0.00605 -0.00003 -0.00153 -0.00025 -0.00178 0.00427 D67 -3.13591 -0.00003 -0.00139 -0.00004 -0.00143 -3.13733 D68 -3.13761 -0.00000 -0.00032 0.00121 0.00088 -3.13673 D69 0.00361 0.00000 -0.00019 0.00143 0.00123 0.00485 D70 -0.00175 -0.00002 0.00009 -0.00057 -0.00048 -0.00223 D71 3.14077 0.00001 0.00004 -0.00065 -0.00060 3.14017 D72 3.14021 -0.00002 -0.00005 -0.00079 -0.00084 3.13937 D73 -0.00045 0.00000 -0.00009 -0.00086 -0.00096 -0.00141 D74 -0.00497 0.00003 0.00103 -0.00058 0.00045 -0.00452 D75 3.14126 0.00003 0.00014 0.00044 0.00058 -3.14135 D76 3.13569 0.00000 0.00107 -0.00050 0.00057 3.13626 D77 -0.00126 0.00000 0.00019 0.00051 0.00070 -0.00056 D78 0.00745 0.00001 -0.00071 0.00254 0.00183 0.00928 D79 -3.13820 0.00005 -0.00024 0.00240 0.00215 -3.13605 D80 -3.13877 0.00001 0.00017 0.00154 0.00171 -3.13706 D81 -0.00124 0.00004 0.00065 0.00139 0.00204 0.00080 Item Value Threshold Converged? Maximum Force 0.022418 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.697058 0.001800 NO RMS Displacement 0.174756 0.001200 NO Predicted change in Energy=-5.212408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427617 0.286104 -0.248656 2 7 0 0.624562 0.318013 1.172480 3 6 0 1.679374 -0.113413 1.900895 4 6 0 1.415366 0.315167 3.180315 5 7 0 0.256209 1.042396 3.133099 6 7 0 -0.173495 1.107815 1.910763 7 6 0 2.162709 0.095988 4.424690 8 6 0 3.350641 -0.641583 4.438063 9 6 0 4.047929 -0.841943 5.620749 10 6 0 3.571320 -0.307203 6.812206 11 6 0 2.392011 0.427886 6.808864 12 6 0 1.691006 0.629166 5.627633 13 1 0 0.771580 1.199339 5.624422 14 1 0 2.012393 0.847377 7.732990 15 1 0 4.114507 -0.462753 7.736498 16 1 0 4.965901 -1.417363 5.611345 17 1 0 3.735008 -1.065433 3.518442 18 1 0 2.470479 -0.703528 1.474477 19 6 0 -0.945375 -0.296710 -0.581292 20 6 0 -1.549532 0.000635 -1.920265 21 6 0 -2.785057 -0.587085 -2.209961 22 6 0 -3.397504 -0.370774 -3.432462 23 6 0 -2.781741 0.433381 -4.388333 24 6 0 -1.554010 1.020161 -4.112858 25 6 0 -0.941439 0.810829 -2.883458 26 1 0 0.012520 1.286010 -2.696989 27 1 0 -1.070830 1.646630 -4.852556 28 1 0 -3.259227 0.602471 -5.345953 29 1 0 -4.356246 -0.828412 -3.643266 30 1 0 -3.246638 -1.212320 -1.457470 31 8 0 -1.452666 -1.069068 0.192685 32 1 0 0.582092 1.266500 -0.700885 33 1 0 1.168551 -0.375330 -0.703800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435073 0.000000 3 C 2.519341 1.352533 0.000000 4 C 3.568520 2.157957 1.374880 0.000000 5 N 3.469528 2.122367 2.208986 1.369210 0.000000 6 N 2.387391 1.343779 2.219148 2.182781 1.297316 7 C 4.988672 3.604450 2.578178 1.468002 2.489707 8 C 5.600894 4.360776 3.083719 2.498518 3.756891 9 C 6.987780 5.731670 4.469690 3.771607 4.910834 10 C 7.751817 6.393809 5.266688 4.269206 5.132954 11 C 7.327178 5.908026 4.988889 3.759376 4.295407 12 C 6.020350 4.591569 3.800018 2.482729 2.907250 13 H 5.953600 4.540720 4.051180 2.677663 2.548908 14 H 8.156790 6.726559 5.920081 4.622396 4.927597 15 H 8.827040 7.475001 6.332944 5.352507 6.192191 16 H 7.605093 6.446881 5.125328 4.638735 5.862876 17 H 5.191967 4.134288 2.783601 2.720501 4.085765 18 H 2.849885 2.131234 1.075136 2.249642 3.271433 19 C 1.528210 2.432756 3.617203 4.482987 4.127191 20 C 2.604781 3.793743 5.004008 5.908084 5.466484 21 C 3.863994 4.887290 6.087252 6.892944 6.360251 22 C 5.019927 6.152799 7.367878 8.207500 7.645473 23 C 5.240095 6.522182 7.730131 8.655294 8.134616 24 C 4.404287 5.759686 6.921343 7.905984 7.468686 25 C 3.015266 4.375598 5.532893 6.524534 6.138968 26 H 2.677023 4.035394 5.086976 6.119903 5.840262 27 H 5.029142 6.398487 7.501364 8.513576 8.117685 28 H 6.298836 7.593069 8.798811 9.727878 9.189458 29 H 5.970835 7.022403 8.226643 9.010024 8.407959 30 H 4.148091 4.923896 6.062327 6.751040 6.198952 31 O 2.359394 2.683071 3.693363 4.366651 4.003070 32 H 1.090664 2.100221 3.142840 4.082045 3.854329 33 H 1.092536 2.072939 2.667204 3.952727 4.190956 6 7 8 9 10 6 N 0.000000 7 C 3.577914 0.000000 8 C 4.676235 1.398346 0.000000 9 C 5.948612 2.421638 1.387480 0.000000 10 C 6.328512 2.801247 2.407709 1.390206 0.000000 11 C 5.570953 2.418062 2.771900 2.401280 1.389654 12 C 4.185761 1.397804 2.405051 2.778363 2.411552 13 H 3.833120 2.142891 3.383489 3.860222 3.393972 14 H 6.224489 3.395885 3.855445 3.385081 2.147360 15 H 7.402218 3.884557 3.390449 2.150491 1.083311 16 H 6.817934 3.399451 2.141842 1.083452 2.149273 17 H 4.752266 2.154602 1.083093 2.137186 3.383872 18 H 3.234488 3.072085 3.092146 4.438365 5.464456 19 C 2.962908 5.905442 6.615785 7.980957 8.663975 20 C 4.218542 7.351753 8.053103 9.429125 10.127879 21 C 5.164621 8.304551 9.046877 10.395897 11.039989 22 C 6.413308 9.636840 10.370920 11.731033 12.390391 23 C 6.851016 10.110925 10.801247 12.184112 12.898137 24 C 6.180414 9.357233 9.996762 11.383860 12.140343 25 C 4.864410 7.972186 8.610233 9.997349 10.752715 26 H 4.614947 7.533776 8.109725 9.486701 10.277558 27 H 6.843830 9.946233 10.540443 11.919934 12.705656 28 H 7.901711 11.185677 11.872868 13.257052 13.975147 29 H 7.217452 10.413607 11.168657 12.508091 13.131446 30 H 5.115880 8.097686 8.866067 10.170992 10.755991 31 O 3.053996 5.686665 6.424776 7.731237 8.344995 32 H 2.723379 5.489988 6.141208 7.511366 8.237631 33 H 3.291922 5.245179 5.592063 6.964802 7.891026 11 12 13 14 15 11 C 0.000000 12 C 1.388246 0.000000 13 H 2.150311 1.081874 0.000000 14 H 1.083555 2.140895 2.471751 0.000000 15 H 2.149590 3.393075 4.289356 2.476962 0.000000 16 H 3.385838 3.861798 4.943645 4.284114 2.480408 17 H 3.854935 3.390914 4.283252 4.938488 4.277761 18 H 5.453617 4.430842 4.871264 6.464066 6.478712 19 C 8.141105 6.808708 6.610369 8.898573 9.737330 20 C 9.587283 8.238137 7.984156 10.324224 11.204871 21 C 10.448512 9.107266 8.787408 11.132631 12.105845 22 C 11.791570 10.439260 10.093249 12.466684 13.460478 23 C 12.334706 10.971025 10.652138 13.041533 13.977583 24 C 11.627806 10.274248 10.012747 12.372276 13.218864 25 C 10.256687 8.910748 8.687312 11.019774 11.830810 26 H 9.836646 8.517517 8.356409 10.629034 11.346459 27 H 12.225601 10.885648 10.647141 12.982336 13.777572 28 H 13.405467 12.038485 11.702683 14.103500 15.055138 29 H 12.504570 11.164379 10.784082 13.144848 14.191068 30 H 10.139868 8.830068 8.492077 10.787230 11.801583 31 O 7.797194 6.504255 6.292592 8.516783 9.395220 32 H 7.770161 6.456472 6.328501 8.564559 9.309012 33 H 7.653896 6.431875 6.533266 8.566593 8.940075 16 17 18 19 20 16 H 0.000000 17 H 2.453405 0.000000 18 H 4.883684 2.430597 0.000000 19 C 8.634107 6.269349 4.007461 0.000000 20 C 10.059161 7.657832 5.308541 1.498756 0.000000 21 C 11.042624 8.692218 6.419447 2.474128 1.398521 22 C 12.362538 9.983504 7.656501 3.761329 2.416545 23 C 12.784552 10.355267 7.953045 4.289387 2.792306 24 C 11.958716 9.516310 7.098305 3.817924 2.418040 25 C 10.584100 8.147014 5.738123 2.554726 1.397831 26 H 10.043537 7.616941 5.234592 2.810470 2.166909 27 H 12.462881 10.026214 7.622038 4.694253 3.396584 28 H 13.849001 11.413971 9.002968 5.372563 3.875642 29 H 13.149035 10.808082 8.532940 4.614373 3.396130 30 H 10.837712 8.574652 6.445201 2.627136 2.136729 31 O 8.407211 6.162194 4.143390 1.205372 2.370275 32 H 8.140341 5.760339 3.489873 2.188854 2.762810 33 H 7.442228 4.989015 2.558832 2.118933 3.001518 21 22 23 24 25 21 C 0.000000 22 C 1.384338 0.000000 23 C 2.405550 1.392666 0.000000 24 C 2.778441 2.407511 1.388351 0.000000 25 C 2.409708 2.780261 2.407038 1.389420 0.000000 26 H 3.401782 3.861881 3.375724 2.128233 1.081945 27 H 3.861524 3.391165 2.148183 1.083088 2.143048 28 H 3.387378 2.151226 1.083337 2.145402 3.388132 29 H 2.140383 1.083077 2.150887 3.389729 3.863332 30 H 1.081767 2.152105 3.393291 3.860058 3.382384 31 O 2.789315 4.172733 5.000952 4.786737 3.641157 32 H 4.129259 5.096996 5.060310 4.033011 2.700445 33 H 4.236081 5.319256 5.462106 4.580547 3.257290 26 27 28 29 30 26 H 0.000000 27 H 2.439295 0.000000 28 H 4.264805 2.474427 0.000000 29 H 4.944931 4.287444 2.479924 0.000000 30 H 4.289543 4.943111 4.291145 2.481193 0.000000 31 O 4.005419 5.742410 6.060876 4.816971 2.441694 32 H 2.075867 4.484755 6.064101 6.118288 4.623434 33 H 2.840645 5.129847 6.489291 6.274483 4.556586 31 32 33 31 O 0.000000 32 H 3.223908 0.000000 33 H 2.855826 1.743430 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235170 0.846383 -0.177337 2 7 0 -0.094169 0.307580 -0.221845 3 6 0 -1.259804 0.869696 0.171434 4 6 0 -2.228643 -0.008308 -0.253721 5 7 0 -1.595528 -1.008301 -0.942136 6 7 0 -0.320582 -0.772861 -0.988087 7 6 0 -3.684049 0.024536 -0.064661 8 6 0 -4.302375 1.066609 0.633288 9 6 0 -5.678990 1.086346 0.805456 10 6 0 -6.463518 0.065195 0.281586 11 6 0 -5.858234 -0.974342 -0.414210 12 6 0 -4.481010 -0.998050 -0.587181 13 1 0 -4.008646 -1.808126 -1.126719 14 1 0 -6.461683 -1.775119 -0.824939 15 1 0 -7.538473 0.079070 0.415161 16 1 0 -6.139800 1.901591 1.350339 17 1 0 -3.705284 1.869368 1.048197 18 1 0 -1.296228 1.783338 0.736984 19 6 0 2.195805 -0.161949 0.451846 20 6 0 3.663448 -0.025631 0.180350 21 6 0 4.518275 -0.936140 0.809721 22 6 0 5.887455 -0.862938 0.618986 23 6 0 6.425449 0.125933 -0.200902 24 6 0 5.586813 1.036804 -0.829014 25 6 0 4.211732 0.960085 -0.645288 26 1 0 3.584398 1.681084 -1.152455 27 1 0 5.999898 1.807710 -1.467875 28 1 0 7.496832 0.185243 -0.350032 29 1 0 6.538620 -1.576411 1.108882 30 1 0 4.083365 -1.694744 1.446582 31 8 0 1.762078 -0.966983 1.237163 32 1 0 1.569980 1.179804 -1.160333 33 1 0 1.247203 1.732765 0.461271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6834415 0.1116296 0.1099615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1330.5034688032 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.18D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.65D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999817 0.018951 0.001834 0.001704 Ang= 2.19 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) = -857.212535985 A.U. after 16 cycles NFock= 16 Conv=0.32D-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 0.000746506 -0.000271693 -0.008800849 2 7 0.013630981 0.018146435 -0.006304421 3 6 -0.004769423 -0.009038466 -0.000151571 4 6 0.000382792 0.000282499 0.003438485 5 7 0.004001497 0.009942001 0.001987891 6 7 -0.006753481 -0.013037008 0.008333626 7 6 -0.001932151 0.001004118 -0.001953277 8 6 -0.000026450 -0.000229851 -0.000467009 9 6 0.000967192 -0.000440974 -0.000431047 10 6 0.000887383 -0.000276601 0.001286548 11 6 -0.001230290 0.000729139 0.000579131 12 6 -0.000426603 0.000433097 0.000834628 13 1 -0.000060673 0.000068292 -0.000149983 14 1 -0.000015686 0.000044457 0.000133641 15 1 0.000151671 -0.000106443 0.000037320 16 1 0.000147364 -0.000086025 0.000049562 17 1 0.000330749 -0.000374113 -0.000328704 18 1 -0.000454021 -0.001231997 -0.000102305 19 6 0.002153187 -0.003944354 -0.010677926 20 6 -0.000358989 0.000516837 0.003976088 21 6 -0.000714579 -0.000666857 0.000048876 22 6 -0.001050329 -0.000379728 -0.000343550 23 6 -0.000811715 -0.000162374 -0.000854543 24 6 0.001197976 0.000869945 -0.000438143 25 6 0.000775271 0.000285779 0.000121999 26 1 0.000231039 -0.000083775 0.000626676 27 1 -0.000127437 0.000044492 -0.000173208 28 1 -0.000167858 -0.000014710 -0.000091794 29 1 -0.000146448 -0.000001023 -0.000189703 30 1 -0.000056004 -0.000118959 0.000332011 31 8 -0.006123138 -0.002579625 0.003177194 32 1 -0.001253179 0.001913855 0.004743367 33 1 0.000874847 -0.001236371 0.001750991 ------------------------------------------------------------------- Cartesian Forces: Max 0.018146435 RMS 0.003783119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010029702 RMS 0.002032930 Search for a local minimum. Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.86D-03 DEPred=-5.21D-03 R= 3.57D-01 Trust test= 3.57D-01 RLast= 6.01D-01 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00237 0.00298 0.00836 Eigenvalues --- 0.01017 0.01283 0.01284 0.01465 0.01610 Eigenvalues --- 0.01745 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03200 0.03936 0.04835 0.06545 Eigenvalues --- 0.08985 0.12656 0.15601 0.15942 0.15982 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.18253 0.21010 Eigenvalues --- 0.21998 0.22000 0.22001 0.22432 0.23168 Eigenvalues --- 0.23467 0.23887 0.24196 0.24716 0.25039 Eigenvalues --- 0.25194 0.25819 0.26793 0.28603 0.29071 Eigenvalues --- 0.30117 0.34358 0.34796 0.34810 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34862 0.34871 0.36523 Eigenvalues --- 0.37441 0.38218 0.38244 0.38474 0.38521 Eigenvalues --- 0.40605 0.41368 0.41761 0.41783 0.41789 Eigenvalues --- 0.41790 0.41790 0.41791 0.41806 0.43170 Eigenvalues --- 0.46374 0.67532 0.72986 RFO step: Lambda=-4.52490195D-03 EMin= 1.82123028D-03 Quartic linear search produced a step of -0.34910. Iteration 1 RMS(Cart)= 0.11614580 RMS(Int)= 0.00354138 Iteration 2 RMS(Cart)= 0.00651906 RMS(Int)= 0.00087437 Iteration 3 RMS(Cart)= 0.00006071 RMS(Int)= 0.00087425 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00087425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71189 0.00752 0.00666 0.01090 0.01756 2.72946 R2 2.88790 0.00802 0.00939 -0.00316 0.00623 2.89413 R3 2.06106 -0.00042 -0.00132 0.00406 0.00274 2.06380 R4 2.06459 0.00061 -0.00177 0.00981 0.00804 2.07263 R5 2.55592 0.00108 -0.00506 0.01640 0.01185 2.56776 R6 2.53938 0.00422 -0.00960 0.04363 0.03420 2.57357 R7 2.59815 0.00522 0.00158 0.00762 0.00935 2.60749 R8 2.03171 0.00038 -0.00242 0.00960 0.00717 2.03888 R9 2.58743 -0.00018 -0.01572 0.04565 0.02955 2.61698 R10 2.77412 -0.00108 -0.00588 0.00896 0.00308 2.77721 R11 2.45157 0.00076 -0.01477 0.04226 0.02705 2.47862 R12 2.64249 0.00120 -0.00244 0.01081 0.00836 2.65085 R13 2.64147 0.00152 -0.00208 0.01080 0.00871 2.65018 R14 2.62196 0.00110 -0.00230 0.00970 0.00740 2.62936 R15 2.04675 0.00054 -0.00057 0.00398 0.00341 2.05016 R16 2.62711 0.00140 -0.00257 0.01190 0.00934 2.63645 R17 2.04743 0.00017 -0.00017 0.00112 0.00095 2.04838 R18 2.62607 0.00169 -0.00310 0.01464 0.01154 2.63760 R19 2.04716 0.00012 -0.00015 0.00079 0.00064 2.04780 R20 2.62341 0.00078 -0.00123 0.00520 0.00397 2.62737 R21 2.04762 0.00014 -0.00029 0.00118 0.00089 2.04851 R22 2.04445 0.00009 -0.00030 0.00120 0.00090 2.04534 R23 2.83224 -0.00214 -0.00562 0.00925 0.00364 2.83587 R24 2.27782 0.00627 -0.00681 0.02824 0.02144 2.29926 R25 2.64282 0.00164 -0.00263 0.01177 0.00914 2.65196 R26 2.64152 0.00056 -0.00064 0.00391 0.00327 2.64479 R27 2.61602 0.00134 -0.00228 0.01098 0.00870 2.62472 R28 2.04424 0.00032 -0.00091 0.00380 0.00289 2.04713 R29 2.63176 0.00102 -0.00274 0.01071 0.00797 2.63973 R30 2.04672 0.00017 -0.00024 0.00122 0.00098 2.04770 R31 2.62360 0.00175 -0.00270 0.01374 0.01104 2.63464 R32 2.04721 0.00015 -0.00023 0.00118 0.00095 2.04816 R33 2.62562 0.00105 -0.00241 0.00933 0.00692 2.63254 R34 2.04674 0.00009 -0.00030 0.00111 0.00080 2.04754 R35 2.04458 0.00027 -0.00065 0.00315 0.00250 2.04708 A1 1.92552 0.01003 0.01869 0.01890 0.03743 1.96294 A2 1.95108 -0.00677 -0.01623 -0.01829 -0.03405 1.91703 A3 1.91021 -0.00313 -0.00806 0.00744 -0.00099 1.90923 A4 1.96039 -0.00083 0.00720 -0.03624 -0.02894 1.93144 A5 1.86266 -0.00274 -0.00506 0.01208 0.00658 1.86923 A6 1.84982 0.00313 0.00242 0.01847 0.02120 1.87102 A7 2.25656 0.00012 0.00295 -0.02587 -0.02782 2.22873 A8 2.06648 0.00467 0.00917 0.03643 0.04108 2.10757 A9 1.93345 -0.00405 -0.00813 0.02526 0.01190 1.94535 A10 1.82552 0.00154 0.00415 -0.00957 -0.00563 1.81989 A11 2.13569 -0.00102 -0.00298 0.00754 0.00478 2.14047 A12 2.32057 -0.00041 -0.00070 0.00237 0.00198 2.32254 A13 1.87134 0.00090 -0.00461 0.02259 0.01682 1.88816 A14 2.27118 0.00100 0.00628 -0.01205 -0.00519 2.26599 A15 2.14066 -0.00191 -0.00168 -0.01054 -0.01164 2.12902 A16 1.91738 -0.00232 0.00306 -0.01214 -0.01154 1.90584 A17 1.86639 0.00491 0.00918 -0.00921 -0.00169 1.86469 A18 2.11688 0.00013 0.00260 -0.00579 -0.00318 2.11369 A19 2.09526 0.00006 -0.00136 0.00346 0.00210 2.09736 A20 2.07105 -0.00019 -0.00124 0.00233 0.00108 2.07213 A21 2.10744 0.00005 -0.00039 0.00156 0.00116 2.10860 A22 2.09413 0.00022 0.00161 -0.00264 -0.00103 2.09310 A23 2.08161 -0.00027 -0.00121 0.00108 -0.00013 2.08148 A24 2.09751 0.00011 0.00143 -0.00362 -0.00218 2.09533 A25 2.08874 -0.00000 -0.00023 0.00063 0.00040 2.08914 A26 2.09693 -0.00011 -0.00120 0.00298 0.00178 2.09871 A27 2.08558 -0.00013 -0.00040 0.00041 0.00001 2.08559 A28 2.09914 -0.00008 -0.00022 -0.00059 -0.00080 2.09833 A29 2.09847 0.00021 0.00062 0.00018 0.00079 2.09926 A30 2.10281 -0.00013 -0.00109 0.00254 0.00145 2.10426 A31 2.09446 0.00003 -0.00032 0.00156 0.00124 2.09570 A32 2.08592 0.00010 0.00141 -0.00410 -0.00269 2.08323 A33 2.10198 0.00030 0.00169 -0.00321 -0.00152 2.10046 A34 2.07746 -0.00030 -0.00128 0.00090 -0.00038 2.07708 A35 2.10374 -0.00000 -0.00041 0.00231 0.00191 2.10565 A36 2.07254 -0.00134 0.00039 -0.02859 -0.02852 2.04403 A37 2.07455 0.00421 0.00158 0.03386 0.03514 2.10969 A38 2.13072 -0.00269 -0.00157 -0.00105 -0.00297 2.12776 A39 2.04633 0.00137 0.00293 -0.00235 0.00058 2.04690 A40 2.15944 -0.00154 -0.00204 -0.00076 -0.00280 2.15664 A41 2.07735 0.00017 -0.00090 0.00314 0.00224 2.07959 A42 2.10379 -0.00011 -0.00026 -0.00008 -0.00033 2.10345 A43 2.06662 -0.00009 -0.00016 -0.00100 -0.00117 2.06546 A44 2.11277 0.00020 0.00042 0.00108 0.00150 2.11427 A45 2.09524 -0.00015 0.00076 -0.00230 -0.00154 2.09370 A46 2.09149 0.00025 0.00020 0.00061 0.00081 2.09230 A47 2.09645 -0.00010 -0.00096 0.00168 0.00073 2.09718 A48 2.09307 0.00013 0.00030 -0.00020 0.00010 2.09317 A49 2.09666 -0.00018 -0.00040 -0.00024 -0.00064 2.09602 A50 2.09346 0.00005 0.00010 0.00044 0.00054 2.09400 A51 2.09644 -0.00015 -0.00094 0.00128 0.00034 2.09678 A52 2.09839 -0.00013 -0.00055 0.00046 -0.00009 2.09830 A53 2.08835 0.00028 0.00149 -0.00174 -0.00025 2.08810 A54 2.10045 0.00010 0.00104 -0.00183 -0.00079 2.09965 A55 2.11691 -0.00068 -0.00184 -0.00082 -0.00266 2.11425 A56 2.06582 0.00057 0.00080 0.00266 0.00345 2.06928 D1 2.28667 -0.00302 0.05173 -0.05168 -0.00020 2.28647 D2 -1.12585 0.00018 0.07367 0.13179 0.20580 -0.92005 D3 -1.80177 -0.00152 0.06290 -0.09839 -0.03560 -1.83737 D4 1.06890 0.00168 0.08484 0.08509 0.17040 1.23930 D5 0.24218 -0.00370 0.05199 -0.08192 -0.03044 0.21173 D6 3.11284 -0.00050 0.07392 0.10156 0.17556 -2.99479 D7 2.77855 -0.00154 0.02415 0.00880 0.03244 2.81099 D8 -0.47182 0.00014 0.02836 0.05130 0.07954 -0.39227 D9 0.58907 0.00027 0.02526 0.04539 0.07060 0.65967 D10 -2.66130 0.00194 0.02946 0.08790 0.11771 -2.54359 D11 -1.43090 -0.00142 0.02160 0.03514 0.05670 -1.37420 D12 1.60191 0.00026 0.02580 0.07765 0.10381 1.70573 D13 3.01053 -0.00154 -0.02187 0.08990 0.06520 3.07574 D14 -0.18127 0.00049 -0.00082 0.09602 0.09294 -0.08833 D15 0.12347 -0.00559 -0.04402 -0.08460 -0.12938 -0.00591 D16 -3.06834 -0.00357 -0.02297 -0.07848 -0.10164 3.11320 D17 -3.06208 0.00378 0.03649 -0.02752 0.00421 -3.05786 D18 -0.14387 0.00677 0.05540 0.11556 0.17241 0.02854 D19 -0.05763 0.00176 0.01671 0.02398 0.03974 -0.01788 D20 3.08565 0.00203 0.01795 0.02591 0.04374 3.12940 D21 -3.14125 -0.00056 -0.00760 0.01677 0.00769 -3.13356 D22 0.00203 -0.00030 -0.00636 0.01869 0.01169 0.01372 D23 -0.02821 0.00226 0.01667 0.04704 0.06476 0.03655 D24 3.11184 0.00202 0.01558 0.04529 0.06114 -3.11020 D25 0.00846 -0.00017 -0.00242 -0.00122 -0.00409 0.00437 D26 -3.13379 -0.00017 -0.00249 -0.00094 -0.00388 -3.13767 D27 -3.13122 0.00012 -0.00101 0.00094 0.00037 -3.13085 D28 0.00971 0.00012 -0.00108 0.00121 0.00058 0.01029 D29 0.10326 -0.00527 -0.04351 -0.10014 -0.14240 -0.03914 D30 -3.14149 -0.00007 -0.00102 0.00142 0.00040 -3.14109 D31 -0.00194 -0.00004 -0.00028 -0.00011 -0.00039 -0.00233 D32 0.00076 -0.00007 -0.00096 0.00115 0.00019 0.00095 D33 3.14031 -0.00004 -0.00021 -0.00038 -0.00060 3.13971 D34 -3.14053 -0.00000 0.00029 -0.00108 -0.00079 -3.14132 D35 0.00251 -0.00001 -0.00001 -0.00049 -0.00050 0.00201 D36 0.00042 -0.00000 0.00023 -0.00082 -0.00059 -0.00017 D37 -3.13973 -0.00001 -0.00007 -0.00023 -0.00030 -3.14003 D38 -0.00132 0.00009 0.00106 -0.00102 0.00004 -0.00128 D39 3.14021 0.00003 0.00056 -0.00083 -0.00027 3.13994 D40 -3.14088 0.00006 0.00032 0.00051 0.00082 -3.14006 D41 0.00065 0.00000 -0.00019 0.00070 0.00052 0.00116 D42 0.00068 -0.00003 -0.00041 0.00054 0.00013 0.00081 D43 3.14154 -0.00004 -0.00045 0.00035 -0.00010 3.14144 D44 -3.14085 0.00002 0.00010 0.00035 0.00044 -3.14040 D45 0.00001 0.00001 0.00006 0.00016 0.00021 0.00022 D46 0.00050 -0.00004 -0.00032 -0.00021 -0.00053 -0.00003 D47 3.14028 0.00001 0.00017 -0.00016 0.00001 3.14029 D48 -3.14036 -0.00003 -0.00028 -0.00003 -0.00031 -3.14066 D49 -0.00058 0.00002 0.00021 0.00003 0.00024 -0.00034 D50 -0.00105 0.00006 0.00041 0.00036 0.00077 -0.00028 D51 3.13908 0.00006 0.00071 -0.00024 0.00047 3.13954 D52 -3.14084 0.00001 -0.00008 0.00030 0.00023 -3.14062 D53 -0.00071 0.00001 0.00022 -0.00030 -0.00008 -0.00079 D54 3.10303 0.00101 0.00317 0.01703 0.01991 3.12295 D55 -0.02552 0.00105 0.00432 0.01387 0.01791 -0.00761 D56 0.07389 -0.00117 -0.00136 -0.02910 -0.03018 0.04371 D57 -3.05467 -0.00113 -0.00021 -0.03226 -0.03218 -3.08685 D58 -3.12877 0.00002 -0.00029 -0.00344 -0.00373 -3.13250 D59 0.01225 0.00006 0.00062 -0.00263 -0.00202 0.01023 D60 0.00042 -0.00003 -0.00140 -0.00046 -0.00186 -0.00143 D61 3.14144 0.00001 -0.00049 0.00035 -0.00015 3.14130 D62 3.12115 -0.00001 0.00026 0.00479 0.00504 3.12619 D63 -0.01660 -0.00005 0.00037 0.00215 0.00252 -0.01408 D64 -0.00719 0.00002 0.00140 0.00162 0.00302 -0.00417 D65 3.13825 -0.00002 0.00151 -0.00103 0.00049 3.13874 D66 0.00427 0.00002 0.00062 -0.00028 0.00034 0.00461 D67 -3.13733 0.00002 0.00050 -0.00027 0.00022 -3.13711 D68 -3.13673 -0.00001 -0.00031 -0.00111 -0.00142 -3.13815 D69 0.00485 -0.00002 -0.00043 -0.00110 -0.00154 0.00331 D70 -0.00223 -0.00001 0.00017 -0.00012 0.00004 -0.00219 D71 3.14017 0.00002 0.00021 -0.00006 0.00015 3.14032 D72 3.13937 -0.00001 0.00029 -0.00013 0.00016 3.13953 D73 -0.00141 0.00002 0.00033 -0.00007 0.00027 -0.00115 D74 -0.00452 0.00001 -0.00016 0.00127 0.00112 -0.00340 D75 -3.14135 0.00003 -0.00020 0.00069 0.00049 -3.14086 D76 3.13626 -0.00002 -0.00020 0.00121 0.00101 3.13727 D77 -0.00056 -0.00000 -0.00025 0.00063 0.00038 -0.00018 D78 0.00928 -0.00001 -0.00064 -0.00204 -0.00267 0.00660 D79 -3.13605 0.00003 -0.00075 0.00052 -0.00023 -3.13628 D80 -3.13706 -0.00003 -0.00060 -0.00145 -0.00204 -3.13911 D81 0.00080 0.00000 -0.00071 0.00111 0.00040 0.00120 Item Value Threshold Converged? Maximum Force 0.010030 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.429398 0.001800 NO RMS Displacement 0.117874 0.001200 NO Predicted change in Energy=-3.328861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315121 0.287379 -0.192418 2 7 0 0.537303 0.360177 1.232900 3 6 0 1.615509 -0.085317 1.929571 4 6 0 1.365449 0.304550 3.229338 5 7 0 0.160432 0.986628 3.251693 6 7 0 -0.354398 0.992256 2.045338 7 6 0 2.164400 0.095720 4.445024 8 6 0 3.388962 -0.586997 4.399047 9 6 0 4.140184 -0.781811 5.553907 10 6 0 3.679590 -0.294828 6.777482 11 6 0 2.462393 0.386069 6.831864 12 6 0 1.709372 0.581269 5.679511 13 1 0 0.764412 1.107436 5.720508 14 1 0 2.095017 0.767355 7.777787 15 1 0 4.262331 -0.445101 7.678662 16 1 0 5.083234 -1.313295 5.497842 17 1 0 3.758648 -0.972371 3.454685 18 1 0 2.420899 -0.634382 1.467007 19 6 0 -1.067318 -0.271663 -0.541489 20 6 0 -1.586995 0.002011 -1.922459 21 6 0 -2.843414 -0.528201 -2.253672 22 6 0 -3.383907 -0.325170 -3.516923 23 6 0 -2.672803 0.407180 -4.470488 24 6 0 -1.422589 0.935377 -4.151514 25 6 0 -0.882899 0.737752 -2.882517 26 1 0 0.088078 1.163687 -2.660584 27 1 0 -0.867197 1.504758 -4.887276 28 1 0 -3.092010 0.565915 -5.457287 29 1 0 -4.356744 -0.735750 -3.760219 30 1 0 -3.376825 -1.095729 -1.500737 31 8 0 -1.679894 -0.962300 0.251081 32 1 0 0.456476 1.273311 -0.640385 33 1 0 1.057201 -0.382967 -0.642867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444367 0.000000 3 C 2.516495 1.358802 0.000000 4 C 3.579371 2.162101 1.379826 0.000000 5 N 3.517781 2.147091 2.239268 1.384845 0.000000 6 N 2.439807 1.361877 2.248354 2.198333 1.311631 7 C 4.996242 3.610418 2.580999 1.469634 2.496727 8 C 5.594156 4.365041 3.081417 2.501536 3.770427 9 C 6.985308 5.740731 4.471566 3.779280 4.926053 10 C 7.761322 6.406667 5.273193 4.278298 5.143714 11 C 7.345819 5.920729 4.997188 3.766713 4.298525 12 C 6.042339 4.603800 3.809881 2.489620 2.908235 13 H 5.986405 4.555063 4.064262 2.685479 2.544491 14 H 8.180622 6.740016 5.929469 4.629779 4.927091 15 H 8.835774 7.488134 6.339335 5.361939 6.202700 16 H 7.594480 6.454125 5.124998 4.646015 5.879525 17 H 5.171674 4.133893 2.775947 2.721895 4.101956 18 H 2.835073 2.142869 1.078931 2.258623 3.304919 19 C 1.531508 2.474366 3.652181 4.524324 4.180777 20 C 2.586991 3.820631 5.010169 5.945542 5.549308 21 C 3.858793 4.937069 6.130062 6.962140 6.451887 22 C 5.011024 6.197291 7.397026 8.274356 7.752246 23 C 5.219571 6.544893 7.719645 8.695132 8.245911 24 C 4.371953 5.758815 6.873969 7.915053 7.570737 25 C 2.979047 4.369919 5.484130 6.526676 6.227280 26 H 2.628937 4.000831 4.996257 6.087772 5.915370 27 H 4.992151 6.382729 7.427083 8.503212 8.219932 28 H 6.277337 7.613990 8.783536 9.767021 9.306004 29 H 5.966767 7.077004 8.274332 9.092833 8.516946 30 H 4.153932 4.991276 6.140956 6.842773 6.279648 31 O 2.395511 2.762042 3.800803 4.443989 4.023530 32 H 1.092116 2.085556 3.129521 4.091392 3.913835 33 H 1.096791 2.083520 2.649101 3.944827 4.224640 6 7 8 9 10 6 N 0.000000 7 C 3.592577 0.000000 8 C 4.695394 1.402771 0.000000 9 C 5.971486 2.429693 1.391398 0.000000 10 C 6.350026 2.808681 2.413872 1.395147 0.000000 11 C 5.586824 2.422831 2.779206 2.410830 1.395760 12 C 4.199437 1.402415 2.413598 2.789734 2.419679 13 H 3.843420 2.147183 3.391994 3.872060 3.403205 14 H 6.237884 3.400474 3.863217 3.395330 2.154000 15 H 7.423916 3.892329 3.396879 2.154734 1.083649 16 H 6.841286 3.407835 2.146024 1.083956 2.155219 17 H 4.771076 2.159448 1.084897 2.142106 3.392093 18 H 3.268439 3.076918 3.088082 4.436263 5.468157 19 C 2.966044 5.953510 6.660838 8.033193 8.723589 20 C 4.271216 7.390980 8.066506 9.450450 10.174183 21 C 5.195043 8.386895 9.116174 10.478228 11.142970 22 C 6.469334 9.713571 10.421271 11.794085 12.484738 23 C 6.940698 10.147999 10.788977 12.178628 12.936867 24 C 6.288500 9.352645 9.928783 11.317614 12.123885 25 C 4.962644 7.961852 8.545463 9.935476 10.733038 26 H 4.729786 7.479394 7.987435 9.363888 10.203103 27 H 6.970419 9.913010 10.427181 11.803413 12.648255 28 H 7.997853 11.220814 11.852405 13.242635 14.010175 29 H 7.260114 10.513927 11.251298 12.607650 13.259721 30 H 5.105819 8.214426 8.991225 10.313679 10.907032 31 O 2.965904 5.786809 6.560470 7.875649 8.471334 32 H 2.819506 5.492277 6.120139 7.494164 8.238463 33 H 3.333210 5.228925 5.558743 6.932811 7.870595 11 12 13 14 15 11 C 0.000000 12 C 1.390346 0.000000 13 H 2.153746 1.082350 0.000000 14 H 1.084027 2.141521 2.473573 0.000000 15 H 2.155850 3.401124 4.298858 2.485383 0.000000 16 H 3.396507 3.873670 4.955980 4.296125 2.486688 17 H 3.864062 3.400468 4.292435 4.948084 4.286455 18 H 5.461202 4.441764 4.885709 6.472790 6.481617 19 C 8.201086 6.865737 6.668565 8.960484 9.798272 20 C 9.653145 8.306114 8.072547 10.403737 11.251492 21 C 10.560987 9.213804 8.903890 11.255965 12.212690 22 C 11.907245 10.551660 10.226976 12.600901 13.558041 23 C 12.414259 11.056954 10.777810 13.148463 14.015146 24 C 11.663165 10.323934 10.112833 12.438248 13.197618 25 C 10.280265 8.947216 8.767117 11.068466 11.807246 26 H 9.815734 8.516161 8.408525 10.636939 11.265550 27 H 12.234209 10.915517 10.739883 13.027751 13.711922 28 H 13.487289 12.127727 11.836736 14.216645 15.088461 29 H 12.647186 11.297822 10.931960 13.304515 14.325534 30 H 10.282238 8.957549 8.611048 10.931749 11.959991 31 O 7.891980 6.583128 6.338223 8.596102 9.526096 32 H 7.787516 6.479951 6.370502 8.591067 9.308278 33 H 7.644447 6.428650 6.542137 8.561992 8.917654 16 17 18 19 20 16 H 0.000000 17 H 2.458709 0.000000 18 H 4.878174 2.419643 0.000000 19 C 8.682615 6.304788 4.041446 0.000000 20 C 10.063939 7.644541 5.287409 1.500680 0.000000 21 C 11.114589 8.738985 6.447303 2.480302 1.403358 22 C 12.407049 10.001914 7.657085 3.771294 2.424511 23 C 12.746911 10.299276 7.892053 4.298307 2.799212 24 C 11.852946 9.398882 6.986009 3.823015 2.422166 25 C 10.489612 8.039192 5.631713 2.556040 1.399563 26 H 9.881647 7.445290 5.070712 2.808155 2.167992 27 H 12.296329 9.855095 7.467556 4.699104 3.400955 28 H 13.797858 11.345531 8.931894 5.382005 3.883048 29 H 13.234743 10.861418 8.559825 4.625572 3.404873 30 H 10.981805 8.688291 6.529468 2.633071 2.141582 31 O 8.566890 6.311966 4.289815 1.216715 2.379665 32 H 8.110195 5.719880 3.455337 2.172251 2.726846 33 H 7.401537 4.943191 2.524767 2.129847 2.962658 21 22 23 24 25 21 C 0.000000 22 C 1.388941 0.000000 23 C 2.412118 1.396886 0.000000 24 C 2.786146 2.416289 1.394192 0.000000 25 C 2.416961 2.790576 2.415509 1.393081 0.000000 26 H 3.409062 3.873589 3.386815 2.134739 1.083269 27 H 3.869654 3.400049 2.153742 1.083513 2.146532 28 H 3.394412 2.155051 1.083838 2.151397 3.396930 29 H 2.145443 1.083596 2.155558 3.399271 3.874166 30 H 1.083295 2.158430 3.402029 3.869244 3.389784 31 O 2.795713 4.184191 5.015432 4.801065 3.653056 32 H 4.091138 5.057485 5.021180 3.996637 2.666065 33 H 4.222628 5.290273 5.402587 4.494218 3.167970 26 27 28 29 30 26 H 0.000000 27 H 2.446842 0.000000 28 H 4.276895 2.481155 0.000000 29 H 4.957166 4.297333 2.484739 0.000000 30 H 4.296017 4.952718 4.300752 2.488992 0.000000 31 O 4.015388 5.757566 6.075770 4.827771 2.442590 32 H 2.056438 4.454408 6.024508 6.077563 4.587674 33 H 2.720758 5.028103 6.426116 6.257247 4.572150 31 32 33 31 O 0.000000 32 H 3.218190 0.000000 33 H 2.937083 1.761856 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242010 0.746278 -0.174896 2 7 0 -0.102469 0.225507 -0.260748 3 6 0 -1.252115 0.821130 0.151430 4 6 0 -2.246461 -0.052799 -0.237727 5 7 0 -1.652256 -1.122347 -0.886407 6 7 0 -0.350050 -0.966068 -0.871945 7 6 0 -3.702184 0.036722 -0.056948 8 6 0 -4.285686 1.135006 0.591946 9 6 0 -5.664640 1.213255 0.760328 10 6 0 -6.486169 0.192925 0.280272 11 6 0 -5.913657 -0.903137 -0.367048 12 6 0 -4.535971 -0.984205 -0.535778 13 1 0 -4.090491 -1.834460 -1.035873 14 1 0 -6.543041 -1.701825 -0.742666 15 1 0 -7.560458 0.250947 0.410015 16 1 0 -6.096208 2.069493 1.265863 17 1 0 -3.658881 1.935003 0.971579 18 1 0 -1.263109 1.761474 0.680321 19 6 0 2.224219 -0.264855 0.423763 20 6 0 3.684958 -0.031344 0.171268 21 6 0 4.589330 -0.942857 0.737546 22 6 0 5.957191 -0.784637 0.555666 23 6 0 6.441721 0.291687 -0.191359 24 6 0 5.551013 1.203980 -0.755391 25 6 0 4.178672 1.042079 -0.578922 26 1 0 3.509539 1.763154 -1.032556 27 1 0 5.921601 2.040183 -1.336279 28 1 0 7.508741 0.417882 -0.333654 29 1 0 6.646037 -1.496986 0.994108 30 1 0 4.192928 -1.768635 1.315891 31 8 0 1.830763 -1.176349 1.127160 32 1 0 1.577347 1.071219 -1.162155 33 1 0 1.249927 1.628338 0.476915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6541598 0.1110778 0.1084488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1324.5967438482 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.06D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.25D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001910 -0.001358 -0.000161 Ang= -0.27 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) = -857.212962552 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0044 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 -0.001868994 0.001632699 -0.000713122 2 7 -0.001333908 -0.001699433 0.002781501 3 6 -0.010536058 0.003994878 0.002600219 4 6 -0.004146802 0.005952981 0.004697926 5 7 0.003910156 -0.012022167 -0.014384448 6 7 0.020229696 0.000868325 0.005552545 7 6 -0.000103956 0.000655356 -0.000490327 8 6 -0.001021890 0.000689170 0.001804537 9 6 -0.002823608 0.001690122 0.000502286 10 6 -0.001684020 0.000492527 -0.002248872 11 6 0.001586227 -0.001105695 -0.001226420 12 6 0.002335321 -0.001524986 -0.000797944 13 1 0.000301957 -0.000189749 -0.000029659 14 1 0.000415433 -0.000220374 -0.000025755 15 1 -0.000133757 0.000031663 -0.000175818 16 1 -0.000228019 0.000172128 0.000194093 17 1 0.000006460 0.000200455 0.000783398 18 1 -0.001947921 0.001652304 0.000707098 19 6 -0.008189961 -0.009264596 0.001348878 20 6 -0.002835892 -0.001851273 0.002881479 21 6 0.000738982 0.001048612 -0.002101477 22 6 0.002660150 0.001052318 0.000913795 23 6 0.001595962 -0.000222465 0.002640166 24 6 -0.001584253 -0.001356704 0.001224853 25 6 -0.001372908 -0.000117023 -0.001875179 26 1 -0.000811432 -0.000404481 -0.000363306 27 1 -0.000376610 -0.000178943 -0.000002620 28 1 0.000121019 0.000011188 0.000270219 29 1 0.000283562 0.000177743 -0.000081112 30 1 0.000450754 0.000469998 -0.000518146 31 8 0.007289726 0.007783545 -0.009064863 32 1 -0.000398496 -0.000195008 0.002201636 33 1 -0.000526919 0.001776887 0.002994436 ------------------------------------------------------------------- Cartesian Forces: Max 0.020229696 RMS 0.003902053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013993034 RMS 0.002602346 Search for a local minimum. Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -4.27D-04 DEPred=-3.33D-03 R= 1.28D-01 Trust test= 1.28D-01 RLast= 5.13D-01 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00237 0.00269 0.00772 Eigenvalues --- 0.01069 0.01283 0.01286 0.01544 0.01604 Eigenvalues --- 0.01743 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03322 0.04657 0.04939 0.06309 Eigenvalues --- 0.09289 0.12946 0.15624 0.15960 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16014 0.18675 0.21929 Eigenvalues --- 0.21999 0.22001 0.22004 0.23101 0.23358 Eigenvalues --- 0.23529 0.24063 0.24516 0.24968 0.25152 Eigenvalues --- 0.25587 0.26415 0.27410 0.28621 0.29288 Eigenvalues --- 0.30167 0.34771 0.34807 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34857 0.34863 0.34924 0.37466 Eigenvalues --- 0.38239 0.38261 0.38480 0.38520 0.39484 Eigenvalues --- 0.41147 0.41745 0.41763 0.41787 0.41789 Eigenvalues --- 0.41790 0.41790 0.41792 0.42589 0.44443 Eigenvalues --- 0.48891 0.64835 0.76591 RFO step: Lambda=-2.35552022D-03 EMin= 1.90541576D-03 Quartic linear search produced a step of -0.46555. Iteration 1 RMS(Cart)= 0.17644931 RMS(Int)= 0.00879411 Iteration 2 RMS(Cart)= 0.02944470 RMS(Int)= 0.00042190 Iteration 3 RMS(Cart)= 0.00042788 RMS(Int)= 0.00037722 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00037722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72946 0.00097 -0.00818 0.00080 -0.00737 2.72208 R2 2.89413 0.00395 -0.00290 0.01186 0.00896 2.90309 R3 2.06380 -0.00113 -0.00128 -0.00291 -0.00419 2.05961 R4 2.07263 -0.00267 -0.00374 -0.00073 -0.00447 2.06816 R5 2.56776 -0.00553 -0.00552 -0.00454 -0.01020 2.55756 R6 2.57357 -0.01270 -0.01592 -0.00465 -0.02057 2.55301 R7 2.60749 -0.00236 -0.00435 0.00465 0.00020 2.60769 R8 2.03888 -0.00260 -0.00334 -0.00079 -0.00413 2.03476 R9 2.61698 -0.01394 -0.01376 -0.00702 -0.02068 2.59630 R10 2.77721 -0.00228 -0.00144 -0.00335 -0.00479 2.77242 R11 2.47862 -0.01243 -0.01259 -0.00644 -0.01888 2.45974 R12 2.65085 -0.00289 -0.00389 -0.00012 -0.00401 2.64684 R13 2.65018 -0.00244 -0.00406 0.00039 -0.00366 2.64652 R14 2.62936 -0.00250 -0.00345 -0.00031 -0.00375 2.62561 R15 2.05016 -0.00075 -0.00159 0.00034 -0.00125 2.04891 R16 2.63645 -0.00331 -0.00435 -0.00025 -0.00459 2.63185 R17 2.04838 -0.00029 -0.00044 0.00005 -0.00039 2.04799 R18 2.63760 -0.00387 -0.00537 -0.00018 -0.00555 2.63206 R19 2.04780 -0.00022 -0.00030 0.00000 -0.00029 2.04751 R20 2.62737 -0.00167 -0.00185 -0.00024 -0.00209 2.62528 R21 2.04851 -0.00024 -0.00042 -0.00000 -0.00042 2.04810 R22 2.04534 -0.00036 -0.00042 -0.00014 -0.00056 2.04479 R23 2.83587 -0.00261 -0.00169 -0.00880 -0.01049 2.82538 R24 2.29926 -0.01399 -0.00998 0.00109 -0.00889 2.29037 R25 2.65196 -0.00270 -0.00426 0.00060 -0.00366 2.64830 R26 2.64479 -0.00075 -0.00152 0.00053 -0.00099 2.64380 R27 2.62472 -0.00305 -0.00405 -0.00055 -0.00460 2.62012 R28 2.04713 -0.00083 -0.00134 0.00000 -0.00134 2.04579 R29 2.63973 -0.00297 -0.00371 -0.00030 -0.00401 2.63572 R30 2.04770 -0.00030 -0.00046 0.00000 -0.00045 2.04725 R31 2.63464 -0.00376 -0.00514 -0.00014 -0.00528 2.62936 R32 2.04816 -0.00029 -0.00044 0.00002 -0.00042 2.04773 R33 2.63254 -0.00259 -0.00322 -0.00045 -0.00367 2.62887 R34 2.04754 -0.00029 -0.00037 -0.00013 -0.00050 2.04704 R35 2.04708 -0.00096 -0.00116 -0.00052 -0.00168 2.04540 A1 1.96294 0.00466 -0.01742 -0.01582 -0.03320 1.92974 A2 1.91703 -0.00262 0.01585 -0.01027 0.00571 1.92274 A3 1.90923 -0.00287 0.00046 -0.00203 -0.00150 1.90773 A4 1.93144 0.00061 0.01348 0.01337 0.02673 1.95818 A5 1.86923 -0.00113 -0.00306 0.00685 0.00365 1.87288 A6 1.87102 0.00119 -0.00987 0.00942 -0.00060 1.87042 A7 2.22873 0.00508 0.01295 0.02688 0.04207 2.27080 A8 2.10757 0.00063 -0.01913 -0.01992 -0.03698 2.07058 A9 1.94535 -0.00576 -0.00554 -0.00336 -0.00617 1.93918 A10 1.81989 0.00324 0.00262 0.00011 0.00308 1.82297 A11 2.14047 -0.00200 -0.00222 -0.00008 -0.00237 2.13810 A12 2.32254 -0.00124 -0.00092 0.00029 -0.00071 2.32183 A13 1.88816 -0.00539 -0.00783 -0.00095 -0.00831 1.87985 A14 2.26599 0.00385 0.00242 0.00475 0.00687 2.27287 A15 2.12902 0.00154 0.00542 -0.00372 0.00140 2.13042 A16 1.90584 0.00353 0.00537 -0.00089 0.00557 1.91141 A17 1.86469 0.00448 0.00079 0.00478 0.00656 1.87126 A18 2.11369 0.00095 0.00148 0.00080 0.00228 2.11598 A19 2.09736 -0.00011 -0.00098 0.00047 -0.00051 2.09685 A20 2.07213 -0.00084 -0.00050 -0.00127 -0.00178 2.07035 A21 2.10860 -0.00004 -0.00054 0.00041 -0.00013 2.10847 A22 2.09310 0.00033 0.00048 0.00045 0.00093 2.09403 A23 2.08148 -0.00028 0.00006 -0.00087 -0.00080 2.08067 A24 2.09533 0.00071 0.00102 0.00056 0.00158 2.09691 A25 2.08914 -0.00017 -0.00019 -0.00015 -0.00033 2.08881 A26 2.09871 -0.00054 -0.00083 -0.00042 -0.00124 2.09747 A27 2.08559 -0.00015 -0.00000 -0.00051 -0.00052 2.08507 A28 2.09833 0.00009 0.00037 -0.00016 0.00021 2.09855 A29 2.09926 0.00006 -0.00037 0.00067 0.00030 2.09957 A30 2.10426 -0.00029 -0.00067 -0.00021 -0.00089 2.10337 A31 2.09570 -0.00027 -0.00058 0.00001 -0.00057 2.09513 A32 2.08323 0.00056 0.00125 0.00020 0.00145 2.08468 A33 2.10046 0.00062 0.00071 0.00103 0.00174 2.10219 A34 2.07708 -0.00033 0.00018 -0.00108 -0.00090 2.07617 A35 2.10565 -0.00029 -0.00089 0.00006 -0.00083 2.10482 A36 2.04403 0.00470 0.01328 0.01420 0.02763 2.07165 A37 2.10969 -0.00257 -0.01636 -0.01450 -0.03072 2.07897 A38 2.12776 -0.00212 0.00138 0.00152 0.00307 2.13082 A39 2.04690 0.00028 -0.00027 0.00313 0.00287 2.04977 A40 2.15664 0.00062 0.00130 -0.00285 -0.00154 2.15510 A41 2.07959 -0.00090 -0.00104 -0.00028 -0.00133 2.07826 A42 2.10345 0.00011 0.00016 -0.00008 0.00007 2.10352 A43 2.06546 -0.00013 0.00054 -0.00087 -0.00032 2.06514 A44 2.11427 0.00002 -0.00070 0.00095 0.00025 2.11452 A45 2.09370 0.00044 0.00072 -0.00010 0.00062 2.09432 A46 2.09230 -0.00005 -0.00038 0.00072 0.00034 2.09265 A47 2.09718 -0.00039 -0.00034 -0.00063 -0.00097 2.09622 A48 2.09317 0.00026 -0.00005 0.00071 0.00066 2.09383 A49 2.09602 -0.00009 0.00030 -0.00070 -0.00040 2.09561 A50 2.09400 -0.00016 -0.00025 -0.00001 -0.00026 2.09374 A51 2.09678 -0.00020 -0.00016 -0.00059 -0.00075 2.09603 A52 2.09830 -0.00021 0.00004 -0.00041 -0.00037 2.09793 A53 2.08810 0.00041 0.00012 0.00100 0.00112 2.08922 A54 2.09965 0.00030 0.00037 0.00035 0.00072 2.10038 A55 2.11425 0.00000 0.00124 -0.00136 -0.00013 2.11412 A56 2.06928 -0.00030 -0.00161 0.00101 -0.00060 2.06868 D1 2.28647 -0.00185 0.00009 -0.23206 -0.23184 2.05463 D2 -0.92005 -0.00309 -0.09581 -0.15632 -0.25229 -1.17234 D3 -1.83737 0.00032 0.01657 -0.23357 -0.21679 -2.05416 D4 1.23930 -0.00093 -0.07933 -0.15783 -0.23724 1.00206 D5 0.21173 -0.00146 0.01417 -0.22933 -0.21506 -0.00333 D6 -2.99479 -0.00270 -0.08173 -0.15359 -0.23551 3.05289 D7 2.81099 0.00049 -0.01510 -0.01760 -0.03263 2.77836 D8 -0.39227 0.00060 -0.03703 0.00424 -0.03292 -0.42520 D9 0.65967 0.00007 -0.03287 -0.00273 -0.03535 0.62432 D10 -2.54359 0.00019 -0.05480 0.01911 -0.03565 -2.57924 D11 -1.37420 -0.00102 -0.02640 -0.02504 -0.05145 -1.42565 D12 1.70573 -0.00091 -0.04833 -0.00320 -0.05175 1.65398 D13 3.07574 -0.00000 -0.03035 0.02528 -0.00413 3.07160 D14 -0.08833 0.00009 -0.04327 0.03834 -0.00417 -0.09250 D15 -0.00591 0.00099 0.06023 -0.04401 0.01623 0.01032 D16 3.11320 0.00108 0.04732 -0.03095 0.01620 3.12940 D17 -3.05786 -0.00146 -0.00196 -0.02839 -0.02876 -3.08662 D18 0.02854 -0.00218 -0.08027 0.03719 -0.04353 -0.01500 D19 -0.01788 0.00059 -0.01850 0.03418 0.01582 -0.00206 D20 3.12940 0.00007 -0.02037 0.01957 -0.00082 3.12858 D21 -3.13356 0.00049 -0.00358 0.01913 0.01589 -3.11768 D22 0.01372 -0.00003 -0.00544 0.00452 -0.00075 0.01297 D23 0.03655 -0.00196 -0.03015 -0.01328 -0.04363 -0.00708 D24 -3.11020 -0.00148 -0.02847 -0.00002 -0.02861 -3.13881 D25 0.00437 0.00027 0.00190 0.01188 0.01389 0.01827 D26 -3.13767 0.00032 0.00180 0.01343 0.01535 -3.12232 D27 -3.13085 -0.00029 -0.00017 -0.00450 -0.00478 -3.13563 D28 0.01029 -0.00024 -0.00027 -0.00294 -0.00333 0.00697 D29 -0.03914 0.00225 0.06629 -0.01391 0.05240 0.01326 D30 -3.14109 0.00001 -0.00019 0.00086 0.00068 -3.14041 D31 -0.00233 0.00005 0.00018 0.00070 0.00089 -0.00144 D32 0.00095 -0.00004 -0.00009 -0.00067 -0.00076 0.00019 D33 3.13971 -0.00000 0.00028 -0.00083 -0.00055 3.13916 D34 -3.14132 -0.00002 0.00037 -0.00112 -0.00075 3.14111 D35 0.00201 -0.00002 0.00023 -0.00080 -0.00057 0.00144 D36 -0.00017 0.00003 0.00028 0.00040 0.00067 0.00050 D37 -3.14003 0.00003 0.00014 0.00072 0.00085 -3.13917 D38 -0.00128 0.00003 -0.00002 0.00043 0.00042 -0.00087 D39 3.13994 0.00002 0.00013 0.00010 0.00022 3.14016 D40 -3.14006 -0.00002 -0.00038 0.00059 0.00021 -3.13985 D41 0.00116 -0.00002 -0.00024 0.00025 0.00001 0.00117 D42 0.00081 -0.00000 -0.00006 0.00009 0.00003 0.00084 D43 3.14144 -0.00001 0.00004 -0.00024 -0.00019 3.14125 D44 -3.14040 -0.00000 -0.00021 0.00043 0.00022 -3.14018 D45 0.00022 -0.00001 -0.00010 0.00010 0.00000 0.00023 D46 -0.00003 -0.00000 0.00025 -0.00036 -0.00011 -0.00015 D47 3.14029 -0.00000 -0.00000 -0.00024 -0.00024 3.14005 D48 -3.14066 -0.00000 0.00014 -0.00004 0.00011 -3.14056 D49 -0.00034 0.00000 -0.00011 0.00009 -0.00002 -0.00036 D50 -0.00028 -0.00001 -0.00036 0.00011 -0.00024 -0.00053 D51 3.13954 -0.00001 -0.00022 -0.00021 -0.00043 3.13911 D52 -3.14062 -0.00001 -0.00010 -0.00001 -0.00011 -3.14073 D53 -0.00079 -0.00001 0.00004 -0.00034 -0.00030 -0.00109 D54 3.12295 0.00014 -0.00927 0.01506 0.00593 3.12888 D55 -0.00761 0.00025 -0.00834 0.01451 0.00631 -0.00130 D56 0.04371 0.00004 0.01405 -0.00642 0.00748 0.05119 D57 -3.08685 0.00015 0.01498 -0.00697 0.00786 -3.07899 D58 -3.13250 0.00003 0.00174 -0.00083 0.00090 -3.13160 D59 0.01023 0.00007 0.00094 -0.00007 0.00087 0.01111 D60 -0.00143 -0.00006 0.00086 -0.00033 0.00054 -0.00090 D61 3.14130 -0.00003 0.00007 0.00044 0.00051 -3.14138 D62 3.12619 -0.00006 -0.00235 0.00104 -0.00131 3.12488 D63 -0.01408 -0.00001 -0.00117 -0.00005 -0.00122 -0.01530 D64 -0.00417 0.00005 -0.00140 0.00046 -0.00095 -0.00512 D65 3.13874 0.00009 -0.00023 -0.00063 -0.00086 3.13788 D66 0.00461 0.00004 -0.00016 0.00026 0.00011 0.00471 D67 -3.13711 0.00003 -0.00010 0.00046 0.00036 -3.13675 D68 -3.13815 -0.00000 0.00066 -0.00053 0.00013 -3.13802 D69 0.00331 -0.00001 0.00071 -0.00033 0.00039 0.00370 D70 -0.00219 0.00001 -0.00002 -0.00033 -0.00035 -0.00254 D71 3.14032 0.00001 -0.00007 0.00021 0.00014 3.14046 D72 3.13953 0.00001 -0.00007 -0.00053 -0.00060 3.13893 D73 -0.00115 0.00001 -0.00012 0.00002 -0.00011 -0.00125 D74 -0.00340 -0.00003 -0.00052 0.00047 -0.00006 -0.00346 D75 -3.14086 -0.00002 -0.00023 0.00052 0.00030 -3.14056 D76 3.13727 -0.00003 -0.00047 -0.00008 -0.00055 3.13672 D77 -0.00018 -0.00002 -0.00018 -0.00002 -0.00020 -0.00038 D78 0.00660 0.00000 0.00124 -0.00053 0.00071 0.00731 D79 -3.13628 -0.00004 0.00011 0.00053 0.00063 -3.13565 D80 -3.13911 -0.00001 0.00095 -0.00059 0.00036 -3.13875 D81 0.00120 -0.00005 -0.00019 0.00046 0.00028 0.00148 Item Value Threshold Converged? Maximum Force 0.013993 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.666103 0.001800 NO RMS Displacement 0.195110 0.001200 NO Predicted change in Energy=-2.472934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470707 0.431858 -0.282641 2 7 0 0.696891 0.478401 1.139193 3 6 0 1.680887 -0.077013 1.884155 4 6 0 1.440218 0.375902 3.165233 5 7 0 0.327437 1.180539 3.121831 6 7 0 -0.112347 1.248827 1.898640 7 6 0 2.157786 0.105889 4.416063 8 6 0 3.294845 -0.711657 4.439204 9 6 0 3.966773 -0.962546 5.629176 10 6 0 3.514562 -0.399209 6.819897 11 6 0 2.384699 0.415163 6.806878 12 6 0 1.710401 0.667074 5.618665 13 1 0 0.831170 1.297681 5.607368 14 1 0 2.023812 0.857197 7.728289 15 1 0 4.037195 -0.594096 7.748785 16 1 0 4.843934 -1.599014 5.626250 17 1 0 3.659053 -1.159287 3.521299 18 1 0 2.423277 -0.734432 1.464584 19 6 0 -0.865510 -0.259169 -0.594187 20 6 0 -1.513198 -0.006082 -1.917762 21 6 0 -2.723438 -0.662015 -2.180543 22 6 0 -3.372934 -0.482709 -3.392324 23 6 0 -2.819366 0.351480 -4.363432 24 6 0 -1.616918 1.005706 -4.114234 25 6 0 -0.967867 0.832271 -2.896073 26 1 0 -0.036810 1.357723 -2.727028 27 1 0 -1.184060 1.655205 -4.865374 28 1 0 -3.325425 0.491653 -5.311312 29 1 0 -4.310313 -0.991238 -3.583054 30 1 0 -3.134524 -1.307648 -1.414935 31 8 0 -1.327407 -1.039610 0.209885 32 1 0 0.523441 1.435412 -0.704521 33 1 0 1.261043 -0.159307 -0.755564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440465 0.000000 3 C 2.533475 1.353404 0.000000 4 C 3.582028 2.160527 1.379933 0.000000 5 N 3.488765 2.135497 2.223759 1.373902 0.000000 6 N 2.401120 1.350993 2.230191 2.185569 1.301641 7 C 5.003031 3.607057 2.582914 1.467102 2.485979 8 C 5.619538 4.365280 3.088026 2.499086 3.757844 9 C 7.008311 5.738327 4.476005 3.774379 4.911655 10 C 7.771858 6.401552 5.275198 4.273203 5.131186 11 C 7.343359 5.913995 4.997077 3.762335 4.289254 12 C 6.034699 4.596571 3.808031 2.485379 2.900072 13 H 5.964209 4.544649 4.058832 2.680418 2.538772 14 H 8.171173 6.732042 5.928258 4.625334 4.919522 15 H 8.847386 7.482953 6.341407 5.356691 6.190343 16 H 7.626569 6.453472 5.130753 4.641356 5.864877 17 H 5.212222 4.138943 2.786520 2.721547 4.090724 18 H 2.868024 2.134772 1.076746 2.256425 3.287268 19 C 1.536247 2.447389 3.558019 4.455663 4.159888 20 C 2.607929 3.803182 4.966064 5.891131 5.494861 21 C 3.873132 4.901005 6.021801 6.854971 6.388897 22 C 5.027935 6.166186 7.317577 8.179560 7.674200 23 C 5.242509 6.531390 7.711565 8.650171 8.162038 24 C 4.400975 5.764569 6.930258 7.920440 7.494779 25 C 3.009958 4.379499 5.540151 6.538086 6.165571 26 H 2.662672 4.032269 5.125618 6.153399 5.862867 27 H 5.023571 6.401380 7.534232 8.544829 8.142810 28 H 6.300930 7.601856 8.784150 9.725048 9.216065 29 H 5.981310 7.037865 8.162148 8.970900 8.436872 30 H 4.160007 4.938955 5.965454 6.688837 6.225631 31 O 2.375082 2.695506 3.574858 4.289232 4.018333 32 H 1.089901 2.084524 3.213776 4.115585 3.839837 33 H 1.094423 2.077268 2.674165 3.961212 4.207255 6 7 8 9 10 6 N 0.000000 7 C 3.577322 0.000000 8 C 4.680483 1.400649 0.000000 9 C 5.953678 2.426031 1.389412 0.000000 10 C 6.331608 2.806133 2.411140 1.392717 0.000000 11 C 5.569653 2.421391 2.775602 2.405830 1.392825 12 C 4.183233 1.400476 2.408836 2.783340 2.415556 13 H 3.827176 2.144641 3.386996 3.865373 3.398567 14 H 6.221042 3.399008 3.859393 3.390109 2.150830 15 H 7.405354 3.889626 3.393852 2.152547 1.083494 16 H 6.824222 3.403915 2.143866 1.083750 2.152105 17 H 4.759778 2.157562 1.084237 2.139285 3.388118 18 H 3.248247 3.080236 3.099760 4.447273 5.475642 19 C 3.009234 5.863121 6.545863 7.910495 8.612391 20 C 4.254657 7.321613 8.001633 9.375563 10.088588 21 C 5.206615 8.242041 8.946689 10.287903 10.953978 22 C 6.451662 9.586773 10.288077 11.639974 12.318036 23 C 6.880896 10.095142 10.770341 12.150332 12.874355 24 C 6.203023 9.371448 10.011796 11.401125 12.159814 25 C 4.888221 7.985278 8.623266 10.012587 10.770737 26 H 4.627566 7.576747 8.169280 9.551883 10.336480 27 H 6.860437 9.985659 10.594234 11.979953 12.761004 28 H 7.929728 11.173014 11.846877 13.228194 13.955117 29 H 7.258772 10.345330 11.057722 12.384512 13.030754 30 H 5.162256 8.000448 8.715671 10.008346 10.622996 31 O 3.092767 5.581279 6.273748 7.576477 8.218701 32 H 2.686166 5.537066 6.224829 7.597529 8.302379 33 H 3.303610 5.255493 5.605984 6.980764 7.907181 11 12 13 14 15 11 C 0.000000 12 C 1.389239 0.000000 13 H 2.152003 1.082054 0.000000 14 H 1.083805 2.141235 2.472798 0.000000 15 H 2.153261 3.397342 4.294541 2.482012 0.000000 16 H 3.390963 3.867072 4.949089 4.290062 2.483112 17 H 3.859779 3.395847 4.287808 4.943580 4.281830 18 H 5.464719 4.441712 4.881286 6.475096 6.489654 19 C 8.111371 6.789166 6.615269 8.880206 9.682658 20 C 9.565061 8.224504 7.988958 10.310286 11.162203 21 C 10.393609 9.069347 8.782209 11.091859 12.012590 22 C 11.746498 10.409622 10.091518 12.433352 13.380834 23 C 12.323237 10.966342 10.660139 13.035408 13.950353 24 C 11.646131 10.291504 10.029353 12.390413 13.238564 25 C 10.274285 8.927551 8.704117 11.037565 11.848973 26 H 9.881674 8.554551 8.379687 10.668193 11.408321 27 H 12.268464 10.921052 10.670862 13.020277 13.836107 28 H 13.396339 12.035561 11.710872 14.098906 15.031738 29 H 12.439929 11.120729 10.776727 13.095202 14.080099 30 H 10.051273 8.766091 8.475093 10.718840 11.658322 31 O 7.708204 6.433969 6.265398 8.447186 9.263502 32 H 7.805530 6.479344 6.320887 8.584739 9.376767 33 H 7.667017 6.443262 6.541751 8.578512 8.956563 16 17 18 19 20 16 H 0.000000 17 H 2.455224 0.000000 18 H 4.891477 2.436744 0.000000 19 C 8.549081 6.182160 3.909032 0.000000 20 C 9.993132 7.593777 5.240859 1.495127 0.000000 21 C 10.912796 8.572892 6.307208 2.476027 1.401422 22 C 12.251438 9.884573 7.566306 3.763870 2.420769 23 C 12.740658 10.316071 7.913930 4.289249 2.795573 24 C 11.975150 9.530185 7.104538 3.815135 2.420528 25 C 10.598027 8.158269 5.741929 2.549588 1.399040 26 H 10.116384 7.683510 5.291385 2.801802 2.166701 27 H 12.529998 10.085306 7.667569 4.691412 3.399503 28 H 13.810850 11.380841 8.970152 5.372726 3.879186 29 H 12.999266 10.677587 8.419372 4.619082 3.401114 30 H 10.645138 8.398875 6.285647 2.630847 2.139067 31 O 8.230152 5.987034 3.966742 1.212009 2.372674 32 H 8.243365 5.867033 3.608686 2.193847 2.774484 33 H 7.459050 5.004195 2.571112 2.135004 3.011743 21 22 23 24 25 21 C 0.000000 22 C 1.386509 0.000000 23 C 2.408605 1.394761 0.000000 24 C 2.782955 2.412493 1.391400 0.000000 25 C 2.413898 2.785639 2.410882 1.391138 0.000000 26 H 3.405284 3.867755 3.381266 2.131900 1.082378 27 H 3.866201 3.395838 2.150784 1.083248 2.145252 28 H 3.390435 2.152708 1.083614 2.148544 3.392268 29 H 2.143267 1.083355 2.152859 3.394747 3.868988 30 H 1.082585 2.155791 3.397892 3.865352 3.386359 31 O 2.793855 4.179740 5.007624 4.792195 3.644198 32 H 4.137640 5.107368 5.073155 4.048695 2.718580 33 H 4.261381 5.341426 5.470590 4.573902 3.245465 26 27 28 29 30 26 H 0.000000 27 H 2.444832 0.000000 28 H 4.271252 2.477531 0.000000 29 H 4.951083 4.292023 2.481097 0.000000 30 H 4.292042 4.948569 4.296008 2.486631 0.000000 31 O 4.004785 5.748115 6.067986 4.825603 2.444903 32 H 2.100107 4.502951 6.076757 6.126970 4.627070 33 H 2.805793 5.114833 6.497251 6.302920 4.590693 31 32 33 31 O 0.000000 32 H 3.222966 0.000000 33 H 2.899499 1.757780 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254599 0.870191 -0.337932 2 7 0 -0.091423 0.359175 -0.382934 3 6 0 -1.236977 0.874502 0.120898 4 6 0 -2.221329 0.005517 -0.303521 5 7 0 -1.616306 -0.983150 -1.041146 6 7 0 -0.334728 -0.762207 -1.096018 7 6 0 -3.668553 0.023099 -0.063477 8 6 0 -4.268260 1.043579 0.685383 9 6 0 -5.639637 1.050667 0.908407 10 6 0 -6.438522 0.036826 0.385370 11 6 0 -5.851234 -0.982252 -0.360642 12 6 0 -4.480191 -0.992324 -0.584528 13 1 0 -4.022229 -1.784591 -1.161957 14 1 0 -6.463885 -1.776631 -0.770831 15 1 0 -7.508068 0.040682 0.558619 16 1 0 -6.084340 1.848519 1.491661 17 1 0 -3.660413 1.839416 1.100996 18 1 0 -1.253486 1.763145 0.728700 19 6 0 2.172763 -0.094499 0.427840 20 6 0 3.648228 -0.014508 0.199785 21 6 0 4.462374 -0.896151 0.923564 22 6 0 5.840132 -0.868931 0.770434 23 6 0 6.426480 0.044723 -0.105232 24 6 0 5.627955 0.926438 -0.826987 25 6 0 4.244994 0.895340 -0.679624 26 1 0 3.647847 1.588827 -1.257580 27 1 0 6.079257 1.636953 -1.508839 28 1 0 7.503204 0.067744 -0.225049 29 1 0 6.459589 -1.558115 1.331645 30 1 0 3.987804 -1.595181 1.600417 31 8 0 1.687204 -0.848985 1.242671 32 1 0 1.615318 1.068016 -1.347204 33 1 0 1.262037 1.823068 0.200335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6431277 0.1118133 0.1108799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1329.3649770981 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.02D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.31D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999930 0.011581 0.001941 0.001531 Ang= 1.36 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) = -857.215872557 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0041 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 -0.000895837 -0.002915748 -0.003298030 2 7 0.002370153 0.006713336 -0.000255558 3 6 -0.004580159 0.001418631 0.000550039 4 6 -0.002719508 0.000396932 0.002840031 5 7 0.003264490 -0.001674287 -0.004892266 6 7 0.006165425 -0.003119462 0.004447461 7 6 0.000078612 0.000007918 -0.000335164 8 6 -0.000401110 0.000278388 0.000465957 9 6 -0.000827094 0.000680107 0.000116774 10 6 -0.000383715 0.000134989 -0.000665130 11 6 0.000310188 -0.000295175 -0.000361608 12 6 0.000803840 -0.000590662 -0.000154044 13 1 0.000099514 -0.000051150 -0.000001245 14 1 0.000169147 -0.000110085 0.000049220 15 1 -0.000018708 0.000004931 -0.000061279 16 1 -0.000054681 0.000062711 0.000099270 17 1 0.000067394 0.000067673 0.000275985 18 1 -0.000552449 0.000819843 0.000130963 19 6 -0.001726784 -0.005359219 -0.001305238 20 6 -0.001066212 -0.000801261 0.001547708 21 6 0.000100463 0.000238741 -0.000689935 22 6 0.000807576 0.000447809 0.000268080 23 6 0.000531975 -0.000069957 0.000774740 24 6 -0.000243836 -0.000418420 0.000450441 25 6 -0.000419289 -0.000044653 -0.000581527 26 1 -0.000000680 -0.000200147 0.000261627 27 1 -0.000183277 -0.000071158 -0.000039779 28 1 0.000025048 0.000013035 0.000080162 29 1 0.000082290 0.000073012 -0.000064965 30 1 0.000088038 0.000188584 -0.000206900 31 8 0.000045614 0.002892724 -0.003824676 32 1 -0.000996997 0.000581506 0.002682523 33 1 0.000060567 0.000700516 0.001696364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713336 RMS 0.001728083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008535306 RMS 0.001328574 Search for a local minimum. Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.91D-03 DEPred=-2.47D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 2.0182D+00 1.7779D+00 Trust test= 1.18D+00 RLast= 5.93D-01 DXMaxT set to 1.78D+00 ITU= 1 0 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00224 0.00237 0.00249 0.00766 Eigenvalues --- 0.01112 0.01283 0.01285 0.01597 0.01733 Eigenvalues --- 0.01754 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01770 0.03293 0.04798 0.04969 0.06224 Eigenvalues --- 0.08692 0.12812 0.15626 0.15946 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16015 0.18538 0.21612 Eigenvalues --- 0.21998 0.22001 0.22004 0.22712 0.23326 Eigenvalues --- 0.23490 0.24102 0.24356 0.24854 0.25031 Eigenvalues --- 0.25572 0.25858 0.27510 0.28667 0.29186 Eigenvalues --- 0.30277 0.34520 0.34801 0.34808 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34821 0.34864 0.34877 0.36911 Eigenvalues --- 0.37504 0.38227 0.38254 0.38477 0.38526 Eigenvalues --- 0.40610 0.41395 0.41752 0.41781 0.41788 Eigenvalues --- 0.41790 0.41790 0.41791 0.41801 0.42861 Eigenvalues --- 0.46191 0.62102 0.73471 RFO step: Lambda=-2.14693136D-03 EMin= 1.78094910D-03 Quartic linear search produced a step of 0.37294. Iteration 1 RMS(Cart)= 0.15854842 RMS(Int)= 0.00853627 Iteration 2 RMS(Cart)= 0.02772083 RMS(Int)= 0.00026090 Iteration 3 RMS(Cart)= 0.00039436 RMS(Int)= 0.00022122 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72208 0.00297 -0.00275 0.00886 0.00611 2.72819 R2 2.90309 0.00378 0.00334 0.01532 0.01866 2.92175 R3 2.05961 -0.00055 -0.00156 -0.00285 -0.00442 2.05520 R4 2.06816 -0.00107 -0.00167 -0.00200 -0.00367 2.06449 R5 2.55756 -0.00184 -0.00380 -0.00441 -0.00797 2.54959 R6 2.55301 -0.00348 -0.00767 -0.00570 -0.01317 2.53984 R7 2.60769 -0.00036 0.00008 0.00268 0.00270 2.61040 R8 2.03476 -0.00093 -0.00154 -0.00156 -0.00310 2.03165 R9 2.59630 -0.00520 -0.00771 -0.00978 -0.01776 2.57854 R10 2.77242 -0.00060 -0.00178 -0.00220 -0.00398 2.76844 R11 2.45974 -0.00358 -0.00704 -0.00732 -0.01448 2.44526 R12 2.64684 -0.00088 -0.00150 -0.00030 -0.00180 2.64505 R13 2.64652 -0.00065 -0.00137 0.00069 -0.00068 2.64584 R14 2.62561 -0.00069 -0.00140 -0.00018 -0.00158 2.62403 R15 2.04891 -0.00024 -0.00047 0.00029 -0.00018 2.04873 R16 2.63185 -0.00105 -0.00171 -0.00079 -0.00251 2.62935 R17 2.04799 -0.00008 -0.00015 0.00009 -0.00005 2.04794 R18 2.63206 -0.00115 -0.00207 -0.00044 -0.00251 2.62955 R19 2.04751 -0.00006 -0.00011 0.00003 -0.00008 2.04743 R20 2.62528 -0.00049 -0.00078 -0.00033 -0.00111 2.62418 R21 2.04810 -0.00006 -0.00016 0.00008 -0.00007 2.04802 R22 2.04479 -0.00011 -0.00021 -0.00015 -0.00036 2.04443 R23 2.82538 -0.00158 -0.00391 -0.00736 -0.01128 2.81410 R24 2.29037 -0.00442 -0.00332 -0.00169 -0.00501 2.28536 R25 2.64830 -0.00081 -0.00136 0.00034 -0.00103 2.64727 R26 2.64380 -0.00043 -0.00037 0.00025 -0.00012 2.64369 R27 2.62012 -0.00090 -0.00171 -0.00063 -0.00234 2.61778 R28 2.04579 -0.00029 -0.00050 -0.00035 -0.00085 2.04494 R29 2.63572 -0.00082 -0.00150 -0.00045 -0.00194 2.63377 R30 2.04725 -0.00009 -0.00017 0.00000 -0.00017 2.04708 R31 2.62936 -0.00105 -0.00197 -0.00035 -0.00232 2.62705 R32 2.04773 -0.00008 -0.00016 0.00005 -0.00011 2.04763 R33 2.62887 -0.00086 -0.00137 -0.00090 -0.00227 2.62660 R34 2.04704 -0.00009 -0.00019 -0.00008 -0.00027 2.04677 R35 2.04540 -0.00006 -0.00063 0.00031 -0.00032 2.04508 A1 1.92974 0.00854 -0.01238 0.02558 0.01327 1.94301 A2 1.92274 -0.00442 0.00213 -0.03583 -0.03370 1.88905 A3 1.90773 -0.00294 -0.00056 -0.01689 -0.01762 1.89011 A4 1.95818 -0.00124 0.00997 0.00015 0.01014 1.96832 A5 1.87288 -0.00206 0.00136 0.00797 0.00924 1.88212 A6 1.87042 0.00189 -0.00022 0.01940 0.01869 1.88911 A7 2.27080 -0.00067 0.01569 0.00513 0.01927 2.29007 A8 2.07058 0.00423 -0.01379 0.01165 -0.00368 2.06691 A9 1.93918 -0.00354 -0.00230 -0.00995 -0.01309 1.92609 A10 1.82297 0.00237 0.00115 0.00827 0.00957 1.83254 A11 2.13810 -0.00139 -0.00088 -0.00455 -0.00567 2.13243 A12 2.32183 -0.00098 -0.00027 -0.00432 -0.00483 2.31700 A13 1.87985 -0.00225 -0.00310 -0.00808 -0.01154 1.86830 A14 2.27287 0.00121 0.00256 0.00696 0.00946 2.28232 A15 2.13042 0.00104 0.00052 0.00148 0.00193 2.13235 A16 1.91141 0.00102 0.00208 0.00367 0.00538 1.91679 A17 1.87126 0.00241 0.00245 0.00652 0.00920 1.88045 A18 2.11598 0.00036 0.00085 0.00115 0.00200 2.11798 A19 2.09685 -0.00000 -0.00019 0.00104 0.00085 2.09770 A20 2.07035 -0.00036 -0.00066 -0.00219 -0.00285 2.06751 A21 2.10847 -0.00002 -0.00005 0.00057 0.00052 2.10900 A22 2.09403 0.00017 0.00035 0.00085 0.00119 2.09523 A23 2.08067 -0.00016 -0.00030 -0.00141 -0.00171 2.07896 A24 2.09691 0.00030 0.00059 0.00106 0.00165 2.09856 A25 2.08881 -0.00004 -0.00012 0.00013 0.00000 2.08881 A26 2.09747 -0.00025 -0.00046 -0.00119 -0.00165 2.09581 A27 2.08507 -0.00009 -0.00019 -0.00085 -0.00104 2.08403 A28 2.09855 0.00003 0.00008 -0.00009 -0.00001 2.09853 A29 2.09957 0.00006 0.00011 0.00095 0.00106 2.10063 A30 2.10337 -0.00013 -0.00033 -0.00038 -0.00071 2.10266 A31 2.09513 -0.00014 -0.00021 -0.00080 -0.00101 2.09412 A32 2.08468 0.00027 0.00054 0.00118 0.00172 2.08641 A33 2.10219 0.00029 0.00065 0.00178 0.00242 2.10462 A34 2.07617 -0.00015 -0.00034 -0.00142 -0.00175 2.07442 A35 2.10482 -0.00015 -0.00031 -0.00036 -0.00067 2.10415 A36 2.07165 -0.00087 0.01030 -0.00315 0.00676 2.07842 A37 2.07897 0.00251 -0.01146 0.00593 -0.00592 2.07305 A38 2.13082 -0.00162 0.00114 0.00009 0.00084 2.13166 A39 2.04977 0.00111 0.00107 0.00685 0.00792 2.05769 A40 2.15510 -0.00110 -0.00058 -0.00701 -0.00758 2.14752 A41 2.07826 -0.00001 -0.00049 0.00014 -0.00036 2.07791 A42 2.10352 -0.00021 0.00003 -0.00109 -0.00106 2.10246 A43 2.06514 0.00012 -0.00012 0.00008 -0.00004 2.06510 A44 2.11452 0.00009 0.00009 0.00100 0.00109 2.11561 A45 2.09432 0.00017 0.00023 0.00052 0.00075 2.09508 A46 2.09265 0.00000 0.00013 0.00065 0.00078 2.09343 A47 2.09622 -0.00017 -0.00036 -0.00117 -0.00153 2.09468 A48 2.09383 0.00016 0.00025 0.00087 0.00112 2.09495 A49 2.09561 -0.00008 -0.00015 -0.00075 -0.00090 2.09471 A50 2.09374 -0.00008 -0.00010 -0.00012 -0.00022 2.09352 A51 2.09603 -0.00019 -0.00028 -0.00130 -0.00158 2.09445 A52 2.09793 -0.00009 -0.00014 -0.00093 -0.00107 2.09686 A53 2.08922 0.00028 0.00042 0.00223 0.00265 2.09187 A54 2.10038 0.00010 0.00027 0.00086 0.00113 2.10150 A55 2.11412 -0.00037 -0.00005 -0.00417 -0.00422 2.10991 A56 2.06868 0.00028 -0.00022 0.00331 0.00309 2.07177 D1 2.05463 -0.00139 -0.08646 -0.18032 -0.26696 1.78767 D2 -1.17234 -0.00119 -0.09409 -0.06963 -0.16352 -1.33586 D3 -2.05416 -0.00011 -0.08085 -0.18750 -0.26869 -2.32284 D4 1.00206 0.00010 -0.08848 -0.07681 -0.16524 0.83681 D5 -0.00333 -0.00216 -0.08021 -0.19499 -0.27524 -0.27857 D6 3.05289 -0.00196 -0.08783 -0.08430 -0.17180 2.88108 D7 2.77836 -0.00026 -0.01217 0.09564 0.08345 2.86181 D8 -0.42520 0.00006 -0.01228 0.14680 0.13441 -0.29078 D9 0.62432 0.00009 -0.01318 0.12319 0.11017 0.73449 D10 -2.57924 0.00041 -0.01329 0.17435 0.16113 -2.41811 D11 -1.42565 -0.00023 -0.01919 0.09451 0.07531 -1.35034 D12 1.65398 0.00009 -0.01930 0.14567 0.12627 1.78025 D13 3.07160 0.00057 -0.00154 0.11563 0.11424 -3.09734 D14 -0.09250 0.00045 -0.00155 0.09166 0.09012 -0.00238 D15 0.01032 0.00008 0.00605 0.01071 0.01698 0.02731 D16 3.12940 -0.00005 0.00604 -0.01326 -0.00714 3.12226 D17 -3.08662 0.00004 -0.01072 -0.07070 -0.08048 3.11608 D18 -0.01500 0.00026 -0.01624 0.02052 0.00398 -0.01102 D19 -0.00206 -0.00039 0.00590 -0.03645 -0.03062 -0.03268 D20 3.12858 -0.00001 -0.00030 0.00270 0.00227 3.13085 D21 -3.11768 -0.00025 0.00592 -0.00883 -0.00284 -3.12051 D22 0.01297 0.00014 -0.00028 0.03033 0.03006 0.04302 D23 -0.00708 0.00057 -0.01627 0.05122 0.03470 0.02761 D24 -3.13881 0.00022 -0.01067 0.01589 0.00520 -3.13361 D25 0.01827 -0.00019 0.00518 -0.02026 -0.01512 0.00315 D26 -3.12232 -0.00022 0.00573 -0.02331 -0.01763 -3.13995 D27 -3.13563 0.00023 -0.00178 0.02372 0.02198 -3.11366 D28 0.00697 0.00020 -0.00124 0.02066 0.01946 0.02643 D29 0.01326 -0.00047 0.01954 -0.04367 -0.02393 -0.01067 D30 -3.14041 -0.00004 0.00025 -0.00231 -0.00206 3.14072 D31 -0.00144 0.00000 0.00033 -0.00019 0.00014 -0.00130 D32 0.00019 -0.00001 -0.00028 0.00070 0.00042 0.00061 D33 3.13916 0.00003 -0.00021 0.00282 0.00262 -3.14141 D34 3.14111 0.00002 -0.00028 0.00194 0.00166 -3.14041 D35 0.00144 0.00001 -0.00021 0.00152 0.00131 0.00275 D36 0.00050 -0.00001 0.00025 -0.00104 -0.00079 -0.00029 D37 -3.13917 -0.00002 0.00032 -0.00146 -0.00114 -3.14031 D38 -0.00087 0.00002 0.00015 0.00013 0.00029 -0.00058 D39 3.14016 0.00002 0.00008 0.00054 0.00063 3.14079 D40 -3.13985 -0.00002 0.00008 -0.00198 -0.00190 3.14143 D41 0.00117 -0.00003 0.00000 -0.00156 -0.00156 -0.00038 D42 0.00084 -0.00001 0.00001 -0.00063 -0.00062 0.00022 D43 3.14125 -0.00000 -0.00007 0.00022 0.00014 3.14140 D44 -3.14018 -0.00001 0.00008 -0.00105 -0.00096 -3.14115 D45 0.00023 -0.00000 0.00000 -0.00020 -0.00020 0.00003 D46 -0.00015 0.00000 -0.00004 0.00029 0.00025 0.00010 D47 3.14005 0.00001 -0.00009 0.00071 0.00062 3.14067 D48 -3.14056 -0.00001 0.00004 -0.00056 -0.00052 -3.14108 D49 -0.00036 0.00000 -0.00001 -0.00013 -0.00014 -0.00051 D50 -0.00053 0.00001 -0.00009 0.00056 0.00046 -0.00006 D51 3.13911 0.00002 -0.00016 0.00098 0.00082 3.13993 D52 -3.14073 0.00000 -0.00004 0.00014 0.00009 -3.14064 D53 -0.00109 0.00001 -0.00011 0.00056 0.00045 -0.00064 D54 3.12888 0.00025 0.00221 0.04006 0.04233 -3.11197 D55 -0.00130 0.00029 0.00235 0.04126 0.04368 0.04238 D56 0.05119 -0.00023 0.00279 -0.01291 -0.01018 0.04101 D57 -3.07899 -0.00019 0.00293 -0.01170 -0.00883 -3.08782 D58 -3.13160 -0.00000 0.00034 -0.00349 -0.00315 -3.13474 D59 0.01111 0.00003 0.00033 0.00001 0.00034 0.01145 D60 -0.00090 -0.00005 0.00020 -0.00469 -0.00449 -0.00539 D61 -3.14138 -0.00001 0.00019 -0.00119 -0.00100 3.14080 D62 3.12488 0.00001 -0.00049 0.00359 0.00311 3.12799 D63 -0.01530 0.00001 -0.00046 0.00267 0.00223 -0.01308 D64 -0.00512 0.00004 -0.00035 0.00477 0.00442 -0.00070 D65 3.13788 0.00004 -0.00032 0.00386 0.00354 3.14142 D66 0.00471 0.00003 0.00004 0.00206 0.00210 0.00682 D67 -3.13675 0.00002 0.00013 0.00191 0.00205 -3.13470 D68 -3.13802 -0.00001 0.00005 -0.00154 -0.00149 -3.13951 D69 0.00370 -0.00001 0.00014 -0.00169 -0.00154 0.00216 D70 -0.00254 0.00001 -0.00013 0.00054 0.00041 -0.00213 D71 3.14046 0.00001 0.00005 0.00072 0.00078 3.14124 D72 3.13893 0.00001 -0.00022 0.00069 0.00046 3.13939 D73 -0.00125 0.00001 -0.00004 0.00087 0.00083 -0.00042 D74 -0.00346 -0.00002 -0.00002 -0.00045 -0.00047 -0.00393 D75 -3.14056 -0.00000 0.00011 -0.00023 -0.00012 -3.14068 D76 3.13672 -0.00002 -0.00021 -0.00063 -0.00084 3.13589 D77 -0.00038 -0.00001 -0.00007 -0.00041 -0.00048 -0.00086 D78 0.00731 -0.00001 0.00027 -0.00225 -0.00198 0.00533 D79 -3.13565 -0.00001 0.00023 -0.00136 -0.00112 -3.13677 D80 -3.13875 -0.00002 0.00013 -0.00247 -0.00234 -3.14109 D81 0.00148 -0.00003 0.00010 -0.00159 -0.00148 -0.00001 Item Value Threshold Converged? Maximum Force 0.008535 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.732630 0.001800 NO RMS Displacement 0.177397 0.001200 NO Predicted change in Energy=-1.687897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474174 0.709564 -0.295440 2 7 0 0.777937 0.752545 1.115285 3 6 0 1.695232 0.087389 1.847705 4 6 0 1.478299 0.496300 3.149203 5 7 0 0.470482 1.415611 3.116917 6 7 0 0.048122 1.561272 1.902515 7 6 0 2.147944 0.116283 4.395546 8 6 0 3.202228 -0.804349 4.404383 9 6 0 3.830075 -1.156118 5.591908 10 6 0 3.417331 -0.594084 6.795954 11 6 0 2.370443 0.322587 6.798715 12 6 0 1.740573 0.675852 5.612617 13 1 0 0.925494 1.387244 5.613359 14 1 0 2.040788 0.765471 7.731308 15 1 0 3.907113 -0.868712 7.722540 16 1 0 4.644013 -1.871479 5.577135 17 1 0 3.538661 -1.253312 3.476694 18 1 0 2.370390 -0.625373 1.409550 19 6 0 -0.798026 -0.124566 -0.571528 20 6 0 -1.475694 0.004069 -1.891307 21 6 0 -2.646641 -0.735571 -2.101720 22 6 0 -3.315648 -0.662137 -3.312510 23 6 0 -2.820839 0.145214 -4.335173 24 6 0 -1.656712 0.879663 -4.140307 25 6 0 -0.988169 0.812727 -2.923553 26 1 0 -0.086414 1.396690 -2.793148 27 1 0 -1.271072 1.508301 -4.933536 28 1 0 -3.344227 0.202150 -5.282232 29 1 0 -4.223910 -1.232752 -3.463912 30 1 0 -3.012740 -1.357688 -1.295518 31 8 0 -1.203666 -0.870151 0.289928 32 1 0 0.394142 1.731925 -0.657613 33 1 0 1.308329 0.228384 -0.811351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.443698 0.000000 3 C 2.543847 1.349186 0.000000 4 C 3.594344 2.166331 1.381363 0.000000 5 N 3.484637 2.130895 2.207959 1.364504 0.000000 6 N 2.395398 1.344023 2.210952 2.175731 1.293977 7 C 5.015858 3.611351 2.587909 1.464994 2.477302 8 C 5.641148 4.372559 3.098845 2.497819 3.748097 9 C 7.028777 5.744449 4.485857 3.772021 4.901657 10 C 7.787781 6.407012 5.283483 4.271718 5.124266 11 C 7.353408 5.917965 5.002372 3.760989 4.284879 12 C 6.042354 4.599841 3.810893 2.483835 2.896359 13 H 5.964633 4.545029 4.057372 2.677955 2.537729 14 H 8.178391 6.735481 5.932620 4.624341 4.917433 15 H 8.863635 7.488393 6.349821 5.355167 6.183877 16 H 7.650914 6.460662 5.142093 4.639287 5.854571 17 H 5.241465 4.149857 2.801662 2.722771 4.082440 18 H 2.878312 2.126302 1.075104 2.253968 3.269613 19 C 1.546121 2.469478 3.480510 4.405788 4.193553 20 C 2.616582 3.831274 4.903257 5.863028 5.555389 21 C 3.884656 4.928625 5.926810 6.790053 6.448117 22 C 5.034583 6.193879 7.231772 8.128815 7.745279 23 C 5.243572 6.559538 7.656777 8.638387 8.245019 24 C 4.399161 5.793525 6.907932 7.944320 7.581523 25 C 3.009331 4.408511 5.521926 6.562161 6.243269 26 H 2.650462 4.054365 5.140628 6.210520 5.936274 27 H 5.019542 6.431007 7.536789 8.597317 8.237196 28 H 6.301250 7.630426 8.731857 9.717632 9.304310 29 H 5.990310 7.066041 8.061780 8.901579 8.506378 30 H 4.175196 4.963294 5.842354 6.585002 6.268461 31 O 2.377668 2.690931 3.427413 4.151575 4.002418 32 H 1.087564 2.061469 3.267102 4.146567 3.788530 33 H 1.092481 2.065912 2.690754 3.973243 4.188411 6 7 8 9 10 6 N 0.000000 7 C 3.565452 0.000000 8 C 4.669464 1.399699 0.000000 9 C 5.941296 2.424840 1.388577 0.000000 10 C 6.320038 2.806764 2.410413 1.391390 0.000000 11 C 5.558803 2.422249 2.773928 2.402806 1.391498 12 C 4.172915 1.400118 2.405672 2.778950 2.413408 13 H 3.817124 2.143081 3.383522 3.860795 3.396092 14 H 6.211187 3.400035 3.857681 3.386899 2.148988 15 H 7.393871 3.890216 3.392812 2.151309 1.083453 16 H 6.812403 3.402604 2.143095 1.083723 2.149885 17 H 4.752240 2.157353 1.084141 2.137405 3.386265 18 H 3.227594 3.084754 3.113361 4.461445 5.487296 19 C 3.111094 5.780015 6.420579 7.776334 8.501145 20 C 4.374925 7.257263 7.884936 9.246390 9.988392 21 C 5.345197 8.119616 8.748908 10.065616 10.768490 22 C 6.592039 9.480026 10.102147 11.427774 12.145726 23 C 7.010343 10.045651 10.656400 12.019778 12.781366 24 C 6.315595 9.376510 9.972810 11.356287 12.145767 25 C 4.992509 7.993088 8.594942 9.980226 10.763659 26 H 4.700472 7.636041 8.213659 9.600254 10.401456 27 H 6.962375 10.032904 10.609218 11.996075 12.805549 28 H 8.060758 11.127924 11.734549 13.098184 13.864892 29 H 7.406441 10.207424 10.827795 12.119424 12.808642 30 H 5.302510 7.822625 8.451088 9.710890 10.363437 31 O 3.174780 5.390959 6.028680 7.316510 7.984873 32 H 2.589036 5.587534 6.319956 7.694345 8.372912 33 H 3.275634 5.275348 5.644226 7.019813 7.936966 11 12 13 14 15 11 C 0.000000 12 C 1.388654 0.000000 13 H 2.150916 1.081865 0.000000 14 H 1.083766 2.141731 2.473092 0.000000 15 H 2.152673 3.395784 4.292788 2.480685 0.000000 16 H 3.387522 3.862657 4.944489 4.286111 2.480187 17 H 3.857980 3.393665 4.285617 4.941746 4.279122 18 H 5.471904 4.444731 4.879587 6.481336 6.501891 19 C 8.034901 6.732667 6.596130 8.819757 9.564709 20 C 9.508454 8.191736 7.999930 10.273270 11.052711 21 C 10.271736 8.986143 8.762930 10.996070 11.810398 22 C 11.642086 10.344732 10.092492 12.356997 13.190272 23 C 12.285940 10.956577 10.702848 13.023828 13.844921 24 C 11.670069 10.329696 10.102447 12.434621 13.218930 25 C 10.297719 8.962755 8.767614 11.077133 11.837666 26 H 9.959602 8.632171 8.467196 10.755817 11.474319 27 H 12.341486 10.999288 10.773884 13.111769 13.879484 28 H 13.364926 12.032345 11.762180 14.094961 14.928254 29 H 12.297402 11.027294 10.760000 12.983539 13.834117 30 H 9.865019 8.628535 8.412903 10.560755 11.377559 31 O 7.520717 6.276120 6.161824 8.281055 9.020188 32 H 7.841481 6.499535 6.302876 8.603457 9.451521 33 H 7.684404 6.454024 6.539605 8.590808 8.988026 16 17 18 19 20 16 H 0.000000 17 H 2.452710 0.000000 18 H 4.908249 2.456064 0.000000 19 C 8.394853 6.038959 3.770191 0.000000 20 C 9.835961 7.452529 5.107271 1.489159 0.000000 21 C 10.649354 8.345341 6.124684 2.476326 1.400877 22 C 11.993519 9.665626 7.391226 3.760370 2.418487 23 C 12.571592 10.169778 7.781035 4.281305 2.793174 24 C 11.903639 9.463624 7.020228 3.805522 2.420214 25 C 10.544579 8.107026 5.667789 2.539034 1.398979 26 H 10.154778 7.711978 5.271365 2.784996 2.163980 27 H 12.525389 10.074324 7.618894 4.681575 3.399963 28 H 13.639567 11.234380 8.838642 5.364756 3.876729 29 H 12.680244 10.412970 8.222186 4.618511 3.399339 30 H 10.301612 8.105908 6.068918 2.636230 2.138190 31 O 7.946859 5.726426 3.753312 1.209359 2.365596 32 H 8.361699 5.991004 3.706153 2.207993 2.829094 33 H 7.506596 5.055407 2.605624 2.149144 2.994563 21 22 23 24 25 21 C 0.000000 22 C 1.385271 0.000000 23 C 2.407165 1.393733 0.000000 24 C 2.782944 2.411320 1.390173 0.000000 25 C 2.413124 2.782745 2.407680 1.389935 0.000000 26 H 3.402847 3.864771 3.379514 2.132602 1.082211 27 H 3.866049 3.393939 2.148912 1.083105 2.145668 28 H 3.388451 2.151189 1.083558 2.147260 3.389274 29 H 2.142554 1.083266 2.150929 3.392686 3.866005 30 H 1.082137 2.154948 3.396328 3.864891 3.385275 31 O 2.796474 4.181064 5.003777 4.784777 3.633866 32 H 4.173768 5.151946 5.135971 4.130558 2.808949 33 H 4.270368 5.331977 5.429021 4.505284 3.174391 26 27 28 29 30 26 H 0.000000 27 H 2.448905 0.000000 28 H 4.270341 2.474994 0.000000 29 H 4.948006 4.288639 2.477715 0.000000 30 H 4.288692 4.947977 4.293817 2.486861 0.000000 31 O 3.986500 5.739875 6.064718 4.831633 2.454400 32 H 2.214458 4.594177 6.140254 6.163687 4.643219 33 H 2.690310 5.028310 6.452576 6.306875 4.628356 31 32 33 31 O 0.000000 32 H 3.197128 0.000000 33 H 2.954609 1.766354 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286133 1.025490 -0.027066 2 7 0 -0.091327 0.691859 -0.301947 3 6 0 -1.192357 0.750596 0.475604 4 6 0 -2.212206 0.250511 -0.310518 5 7 0 -1.671939 -0.040235 -1.529308 6 7 0 -0.403708 0.216422 -1.519640 7 6 0 -3.634110 0.050814 -0.019797 8 6 0 -4.176732 0.385909 1.226168 9 6 0 -5.526331 0.193067 1.489876 10 6 0 -6.362254 -0.338428 0.512783 11 6 0 -5.833443 -0.674710 -0.729610 12 6 0 -4.484067 -0.483246 -0.995852 13 1 0 -4.071168 -0.745638 -1.960787 14 1 0 -6.475874 -1.090153 -1.497229 15 1 0 -7.415253 -0.489055 0.718634 16 1 0 -5.926522 0.458428 2.461414 17 1 0 -3.542016 0.801413 2.000671 18 1 0 -1.155511 1.087710 1.495822 19 6 0 2.133361 -0.243793 0.221161 20 6 0 3.618173 -0.145722 0.163602 21 6 0 4.360445 -1.318041 0.356367 22 6 0 5.744922 -1.286325 0.321848 23 6 0 6.409930 -0.081318 0.102270 24 6 0 5.684446 1.089678 -0.084872 25 6 0 4.295128 1.058390 -0.057728 26 1 0 3.751357 1.981537 -0.210349 27 1 0 6.199406 2.026950 -0.256487 28 1 0 7.492885 -0.056840 0.075661 29 1 0 6.310448 -2.199001 0.465609 30 1 0 3.824735 -2.242598 0.527335 31 8 0 1.566399 -1.283209 0.467572 32 1 0 1.661426 1.627673 -0.851279 33 1 0 1.317479 1.631687 0.881260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5431446 0.1128963 0.1126869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.3791888171 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.23D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.65D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.954819 -0.297176 -0.000452 0.002651 Ang= -34.58 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) = -857.217365112 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0040 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 0.002165601 -0.005611393 -0.000223840 2 7 0.000487841 0.005169509 -0.000651967 3 6 -0.001080077 -0.006762971 0.000730331 4 6 0.003296010 0.001534734 -0.002248058 5 7 -0.002616498 0.000221467 0.003115425 6 7 -0.002870903 0.003799920 -0.000211762 7 6 0.001264538 -0.000280243 0.000390997 8 6 0.000024314 -0.000231388 -0.000345826 9 6 0.000150394 -0.000108108 0.000009494 10 6 0.000071008 -0.000034947 0.000003448 11 6 -0.000147165 0.000056665 0.000033691 12 6 -0.000295938 0.000020822 -0.000337242 13 1 -0.000035833 0.000085730 0.000055366 14 1 -0.000018807 0.000020297 -0.000044536 15 1 -0.000031061 0.000015752 0.000002731 16 1 -0.000011472 0.000004935 -0.000036998 17 1 -0.000092618 0.000045639 0.000079767 18 1 0.000487778 -0.000304657 -0.000121344 19 6 0.000247028 0.002437065 0.003933452 20 6 0.000408503 -0.000482352 -0.001964392 21 6 0.000372307 0.000189968 0.000607673 22 6 -0.000080547 -0.000019399 -0.000142227 23 6 -0.000157188 -0.000034158 -0.000115923 24 6 0.000062260 0.000160395 0.000032587 25 6 0.000191841 0.000129760 0.000221122 26 1 0.000335984 0.000055395 0.000283205 27 1 0.000036597 -0.000008322 0.000005372 28 1 0.000018802 -0.000005069 0.000005310 29 1 0.000032962 -0.000024619 0.000049660 30 1 -0.000101158 -0.000100687 -0.000036863 31 8 -0.000723042 -0.001645798 -0.001461788 32 1 -0.001942468 0.000437830 -0.000629423 33 1 0.000551006 0.001268231 -0.000987441 ------------------------------------------------------------------- Cartesian Forces: Max 0.006762971 RMS 0.001458584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004971824 RMS 0.001008549 Search for a local minimum. Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.49D-03 DEPred=-1.69D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 2.9901D+00 1.9661D+00 Trust test= 8.84D-01 RLast= 6.55D-01 DXMaxT set to 1.97D+00 ITU= 1 1 0 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00232 0.00237 0.00249 0.00730 Eigenvalues --- 0.01136 0.01282 0.01286 0.01606 0.01736 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02214 0.03696 0.04762 0.04953 0.06279 Eigenvalues --- 0.09210 0.12965 0.15615 0.15941 0.15987 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.18830 0.21917 Eigenvalues --- 0.21999 0.22001 0.22008 0.23299 0.23321 Eigenvalues --- 0.23588 0.24001 0.24237 0.24862 0.25032 Eigenvalues --- 0.25583 0.26331 0.28375 0.28745 0.29575 Eigenvalues --- 0.30652 0.34757 0.34804 0.34811 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34850 0.34872 0.34957 0.37513 Eigenvalues --- 0.38214 0.38247 0.38460 0.38517 0.39033 Eigenvalues --- 0.41069 0.41480 0.41758 0.41787 0.41789 Eigenvalues --- 0.41790 0.41790 0.41791 0.42711 0.43129 Eigenvalues --- 0.45943 0.58396 0.73542 RFO step: Lambda=-1.93052805D-03 EMin= 1.21872539D-03 Quartic linear search produced a step of 0.16969. Iteration 1 RMS(Cart)= 0.11297535 RMS(Int)= 0.00976499 Iteration 2 RMS(Cart)= 0.03093900 RMS(Int)= 0.00027158 Iteration 3 RMS(Cart)= 0.00043917 RMS(Int)= 0.00019920 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72819 0.00021 0.00104 -0.00210 -0.00106 2.72713 R2 2.92175 -0.00113 0.00317 -0.00194 0.00123 2.92297 R3 2.05520 0.00076 -0.00075 0.00042 -0.00033 2.05487 R4 2.06449 0.00033 -0.00062 -0.00032 -0.00094 2.06354 R5 2.54959 0.00165 -0.00135 0.00030 -0.00086 2.54873 R6 2.53984 0.00392 -0.00223 0.00490 0.00295 2.54278 R7 2.61040 -0.00098 0.00046 -0.00119 -0.00091 2.60949 R8 2.03165 0.00056 -0.00053 0.00109 0.00056 2.03221 R9 2.57854 0.00354 -0.00301 0.00490 0.00160 2.58014 R10 2.76844 0.00034 -0.00068 0.00067 -0.00001 2.76843 R11 2.44526 0.00270 -0.00246 0.00278 0.00031 2.44558 R12 2.64505 0.00005 -0.00030 0.00056 0.00026 2.64531 R13 2.64584 -0.00022 -0.00011 0.00065 0.00053 2.64637 R14 2.62403 0.00004 -0.00027 0.00061 0.00035 2.62438 R15 2.04873 -0.00012 -0.00003 0.00023 0.00020 2.04893 R16 2.62935 0.00017 -0.00043 0.00058 0.00015 2.62950 R17 2.04794 -0.00001 -0.00001 0.00007 0.00006 2.04800 R18 2.62955 0.00024 -0.00043 0.00106 0.00063 2.63018 R19 2.04743 -0.00002 -0.00001 0.00002 0.00001 2.04744 R20 2.62418 -0.00005 -0.00019 -0.00009 -0.00028 2.62390 R21 2.04802 -0.00002 -0.00001 0.00012 0.00011 2.04813 R22 2.04443 0.00008 -0.00006 0.00019 0.00013 2.04456 R23 2.81410 0.00041 -0.00191 -0.00163 -0.00354 2.81056 R24 2.28536 0.00022 -0.00085 0.00106 0.00021 2.28557 R25 2.64727 -0.00042 -0.00017 0.00040 0.00023 2.64750 R26 2.64369 -0.00021 -0.00002 0.00004 0.00002 2.64371 R27 2.61778 0.00020 -0.00040 0.00050 0.00010 2.61788 R28 2.04494 0.00006 -0.00014 0.00030 0.00015 2.04509 R29 2.63377 0.00024 -0.00033 0.00101 0.00068 2.63446 R30 2.04708 -0.00002 -0.00003 0.00004 0.00001 2.04708 R31 2.62705 0.00029 -0.00039 0.00101 0.00061 2.62766 R32 2.04763 -0.00001 -0.00002 0.00007 0.00006 2.04768 R33 2.62660 -0.00001 -0.00039 0.00015 -0.00024 2.62636 R34 2.04677 0.00000 -0.00005 0.00005 0.00001 2.04678 R35 2.04508 0.00034 -0.00005 0.00094 0.00089 2.04597 A1 1.94301 0.00343 0.00225 0.00285 0.00500 1.94801 A2 1.88905 -0.00055 -0.00572 -0.00765 -0.01346 1.87559 A3 1.89011 -0.00028 -0.00299 0.00684 0.00372 1.89383 A4 1.96832 -0.00212 0.00172 -0.01747 -0.01578 1.95254 A5 1.88212 -0.00068 0.00157 0.01312 0.01464 1.89676 A6 1.88911 0.00020 0.00317 0.00337 0.00655 1.89566 A7 2.29007 -0.00497 0.00327 -0.00577 -0.00392 2.28615 A8 2.06691 0.00342 -0.00062 0.00084 -0.00121 2.06570 A9 1.92609 0.00155 -0.00222 0.00394 0.00067 1.92677 A10 1.83254 -0.00066 0.00162 -0.00043 0.00067 1.83321 A11 2.13243 0.00049 -0.00096 0.00309 0.00180 2.13424 A12 2.31700 0.00023 -0.00082 -0.00013 -0.00127 2.31573 A13 1.86830 0.00150 -0.00196 0.00207 -0.00058 1.86772 A14 2.28232 -0.00177 0.00160 -0.00177 -0.00001 2.28231 A15 2.13235 0.00028 0.00033 0.00031 0.00079 2.13314 A16 1.91679 -0.00035 0.00091 0.00083 0.00115 1.91793 A17 1.88045 -0.00197 0.00156 -0.00370 -0.00201 1.87844 A18 2.11798 -0.00002 0.00034 -0.00085 -0.00052 2.11746 A19 2.09770 -0.00037 0.00014 0.00059 0.00073 2.09843 A20 2.06751 0.00039 -0.00048 0.00027 -0.00021 2.06729 A21 2.10900 -0.00016 0.00009 0.00024 0.00033 2.10933 A22 2.09523 0.00003 0.00020 -0.00068 -0.00048 2.09475 A23 2.07896 0.00013 -0.00029 0.00044 0.00014 2.07910 A24 2.09856 -0.00013 0.00028 -0.00046 -0.00018 2.09838 A25 2.08881 0.00002 0.00000 0.00006 0.00006 2.08887 A26 2.09581 0.00010 -0.00028 0.00040 0.00012 2.09594 A27 2.08403 0.00009 -0.00018 -0.00002 -0.00020 2.08383 A28 2.09853 -0.00001 -0.00000 0.00014 0.00014 2.09867 A29 2.10063 -0.00008 0.00018 -0.00012 0.00006 2.10069 A30 2.10266 -0.00000 -0.00012 0.00049 0.00037 2.10303 A31 2.09412 0.00005 -0.00017 -0.00003 -0.00020 2.09392 A32 2.08641 -0.00005 0.00029 -0.00046 -0.00017 2.08623 A33 2.10462 -0.00019 0.00041 -0.00053 -0.00011 2.10450 A34 2.07442 0.00016 -0.00030 0.00018 -0.00011 2.07431 A35 2.10415 0.00003 -0.00011 0.00034 0.00023 2.10438 A36 2.07842 -0.00451 0.00115 -0.01209 -0.01102 2.06740 A37 2.07305 0.00439 -0.00101 0.00781 0.00672 2.07977 A38 2.13166 0.00010 0.00014 0.00429 0.00436 2.13602 A39 2.05769 0.00062 0.00134 0.00386 0.00520 2.06289 A40 2.14752 -0.00122 -0.00129 -0.00567 -0.00696 2.14056 A41 2.07791 0.00061 -0.00006 0.00187 0.00181 2.07972 A42 2.10246 -0.00035 -0.00018 -0.00136 -0.00154 2.10092 A43 2.06510 0.00031 -0.00001 0.00066 0.00065 2.06575 A44 2.11561 0.00005 0.00019 0.00072 0.00090 2.11652 A45 2.09508 0.00002 0.00013 0.00001 0.00014 2.09521 A46 2.09343 -0.00007 0.00013 0.00000 0.00013 2.09356 A47 2.09468 0.00005 -0.00026 -0.00001 -0.00027 2.09441 A48 2.09495 0.00002 0.00019 0.00063 0.00082 2.09577 A49 2.09471 -0.00000 -0.00015 -0.00031 -0.00046 2.09425 A50 2.09352 -0.00002 -0.00004 -0.00032 -0.00035 2.09317 A51 2.09445 -0.00012 -0.00027 -0.00051 -0.00078 2.09367 A52 2.09686 0.00009 -0.00018 0.00007 -0.00011 2.09675 A53 2.09187 0.00003 0.00045 0.00044 0.00089 2.09276 A54 2.10150 -0.00017 0.00019 -0.00062 -0.00043 2.10107 A55 2.10991 -0.00020 -0.00072 -0.00183 -0.00254 2.10737 A56 2.07177 0.00037 0.00052 0.00245 0.00297 2.07475 D1 1.78767 -0.00053 -0.04530 -0.21791 -0.26319 1.52448 D2 -1.33586 -0.00024 -0.02775 -0.13993 -0.16770 -1.50356 D3 -2.32284 -0.00131 -0.04559 -0.24344 -0.28902 -2.61187 D4 0.83681 -0.00102 -0.02804 -0.16546 -0.19353 0.64329 D5 -0.27857 -0.00153 -0.04671 -0.23989 -0.28657 -0.56514 D6 2.88108 -0.00124 -0.02915 -0.16191 -0.19107 2.69001 D7 2.86181 0.00016 0.01416 0.04950 0.06364 2.92546 D8 -0.29078 -0.00087 0.02281 0.05075 0.07354 -0.21725 D9 0.73449 -0.00012 0.01869 0.06996 0.08862 0.82311 D10 -2.41811 -0.00114 0.02734 0.07121 0.09851 -2.31960 D11 -1.35034 0.00138 0.01278 0.06765 0.08049 -1.26984 D12 1.78025 0.00035 0.02143 0.06890 0.09038 1.87064 D13 -3.09734 -0.00124 0.01939 0.01285 0.03221 -3.06513 D14 -0.00238 0.00005 0.01529 0.06149 0.07681 0.07443 D15 0.02731 -0.00149 0.00288 -0.06031 -0.05743 -0.03013 D16 3.12226 -0.00020 -0.00121 -0.01167 -0.01283 3.10943 D17 3.11608 0.00043 -0.01366 -0.03924 -0.05283 3.06325 D18 -0.01102 0.00073 0.00068 0.02342 0.02406 0.01305 D19 -0.03268 0.00167 -0.00520 0.07309 0.06786 0.03518 D20 3.13085 0.00101 0.00039 0.04023 0.04058 -3.11175 D21 -3.12051 0.00018 -0.00048 0.01689 0.01644 -3.10407 D22 0.04302 -0.00049 0.00510 -0.01597 -0.01084 0.03218 D23 0.02761 -0.00129 0.00589 -0.06246 -0.05661 -0.02899 D24 -3.13361 -0.00073 0.00088 -0.03309 -0.03219 3.11738 D25 0.00315 0.00031 -0.00257 0.01518 0.01261 0.01576 D26 -3.13995 0.00041 -0.00299 0.02065 0.01765 -3.12230 D27 -3.11366 -0.00046 0.00373 -0.02195 -0.01821 -3.13187 D28 0.02643 -0.00035 0.00330 -0.01648 -0.01317 0.01326 D29 -0.01067 0.00040 -0.00406 0.02504 0.02098 0.01031 D30 3.14072 0.00006 -0.00035 0.00353 0.00318 -3.13929 D31 -0.00130 0.00005 0.00002 0.00387 0.00389 0.00259 D32 0.00061 -0.00005 0.00007 -0.00185 -0.00177 -0.00117 D33 -3.14141 -0.00006 0.00044 -0.00151 -0.00106 3.14072 D34 -3.14041 -0.00007 0.00028 -0.00381 -0.00354 3.13924 D35 0.00275 -0.00008 0.00022 -0.00434 -0.00412 -0.00137 D36 -0.00029 0.00003 -0.00013 0.00149 0.00136 0.00107 D37 -3.14031 0.00002 -0.00019 0.00097 0.00077 -3.13954 D38 -0.00058 0.00003 0.00005 0.00097 0.00101 0.00043 D39 3.14079 0.00001 0.00011 0.00063 0.00074 3.14153 D40 3.14143 0.00004 -0.00032 0.00063 0.00031 -3.14144 D41 -0.00038 0.00002 -0.00026 0.00030 0.00003 -0.00035 D42 0.00022 0.00001 -0.00011 0.00030 0.00019 0.00041 D43 3.14140 -0.00001 0.00002 -0.00016 -0.00013 3.14126 D44 -3.14115 0.00002 -0.00016 0.00063 0.00047 -3.14068 D45 0.00003 0.00001 -0.00003 0.00018 0.00014 0.00017 D46 0.00010 -0.00002 0.00004 -0.00065 -0.00060 -0.00050 D47 3.14067 -0.00001 0.00011 -0.00025 -0.00014 3.14053 D48 -3.14108 -0.00000 -0.00009 -0.00019 -0.00028 -3.14135 D49 -0.00051 0.00001 -0.00002 0.00021 0.00018 -0.00033 D50 -0.00006 -0.00000 0.00008 -0.00027 -0.00019 -0.00025 D51 3.13993 0.00001 0.00014 0.00027 0.00041 3.14034 D52 -3.14064 -0.00001 0.00002 -0.00066 -0.00065 -3.14128 D53 -0.00064 -0.00000 0.00008 -0.00012 -0.00005 -0.00069 D54 -3.11197 -0.00048 0.00718 -0.00658 0.00061 -3.11136 D55 0.04238 -0.00056 0.00741 -0.01306 -0.00564 0.03674 D56 0.04101 0.00055 -0.00173 -0.00789 -0.00963 0.03138 D57 -3.08782 0.00047 -0.00150 -0.01438 -0.01588 -3.10370 D58 -3.13474 -0.00003 -0.00053 -0.00264 -0.00319 -3.13794 D59 0.01145 -0.00006 0.00006 -0.00487 -0.00483 0.00662 D60 -0.00539 0.00003 -0.00076 0.00352 0.00277 -0.00262 D61 3.14080 -0.00000 -0.00017 0.00130 0.00113 -3.14125 D62 3.12799 0.00008 0.00053 0.00431 0.00482 3.13282 D63 -0.01308 0.00008 0.00038 0.00459 0.00496 -0.00812 D64 -0.00070 -0.00000 0.00075 -0.00226 -0.00151 -0.00220 D65 3.14142 -0.00000 0.00060 -0.00198 -0.00138 3.14004 D66 0.00682 -0.00003 0.00036 -0.00257 -0.00222 0.00460 D67 -3.13470 -0.00003 0.00035 -0.00228 -0.00193 -3.13663 D68 -3.13951 -0.00000 -0.00025 -0.00028 -0.00054 -3.14005 D69 0.00216 0.00000 -0.00026 0.00002 -0.00025 0.00191 D70 -0.00213 0.00001 0.00007 0.00031 0.00038 -0.00175 D71 3.14124 0.00000 0.00013 0.00041 0.00055 -3.14140 D72 3.13939 0.00001 0.00008 0.00001 0.00009 3.13948 D73 -0.00042 -0.00000 0.00014 0.00012 0.00026 -0.00017 D74 -0.00393 0.00001 -0.00008 0.00095 0.00087 -0.00306 D75 -3.14068 -0.00001 -0.00002 -0.00009 -0.00011 -3.14079 D76 3.13589 0.00002 -0.00014 0.00084 0.00070 3.13659 D77 -0.00086 -0.00000 -0.00008 -0.00020 -0.00028 -0.00114 D78 0.00533 -0.00002 -0.00034 0.00004 -0.00030 0.00504 D79 -3.13677 -0.00002 -0.00019 -0.00023 -0.00043 -3.13719 D80 -3.14109 0.00001 -0.00040 0.00108 0.00068 -3.14041 D81 -0.00001 0.00001 -0.00025 0.00081 0.00055 0.00055 Item Value Threshold Converged? Maximum Force 0.004972 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.529953 0.001800 NO RMS Displacement 0.135010 0.001200 NO Predicted change in Energy=-1.284924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430041 0.877011 -0.277964 2 7 0 0.785035 0.911360 1.120407 3 6 0 1.605012 0.122483 1.844548 4 6 0 1.475492 0.568981 3.144819 5 7 0 0.549318 1.572093 3.132347 6 7 0 0.143137 1.781276 1.921535 7 6 0 2.136701 0.131637 4.376779 8 6 0 3.092251 -0.891276 4.366129 9 6 0 3.711131 -1.300100 5.540227 10 6 0 3.387031 -0.694733 6.750466 11 6 0 2.437536 0.322696 6.772708 12 6 0 1.817335 0.733445 5.600279 13 1 0 1.078240 1.523423 5.616300 14 1 0 2.177255 0.800013 7.710308 15 1 0 3.869467 -1.013678 7.666657 16 1 0 4.448252 -2.093996 5.510050 17 1 0 3.358259 -1.375409 3.433151 18 1 0 2.189589 -0.661894 1.397882 19 6 0 -0.773558 -0.059234 -0.537380 20 6 0 -1.444850 0.000432 -1.863210 21 6 0 -2.557258 -0.823292 -2.079593 22 6 0 -3.214148 -0.807188 -3.299165 23 6 0 -2.766564 0.027508 -4.322126 24 6 0 -1.661490 0.846870 -4.119784 25 6 0 -1.004637 0.836326 -2.895037 26 1 0 -0.148651 1.484361 -2.755262 27 1 0 -1.313421 1.496268 -4.913670 28 1 0 -3.281159 0.039525 -5.275650 29 1 0 -4.076377 -1.443555 -3.457508 30 1 0 -2.886865 -1.464476 -1.272478 31 8 0 -1.134580 -0.811407 0.338247 32 1 0 0.222567 1.898660 -0.587158 33 1 0 1.287922 0.508823 -0.844444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.443136 0.000000 3 C 2.540654 1.348729 0.000000 4 C 3.592115 2.166148 1.380884 0.000000 5 N 3.482468 2.130736 2.207778 1.365352 0.000000 6 N 2.395371 1.345583 2.212374 2.177442 1.294144 7 C 5.013472 3.610946 2.587464 1.464989 2.478570 8 C 5.637535 4.371207 3.098057 2.497570 3.749254 9 C 7.025433 5.743466 4.485256 3.772204 4.903513 10 C 7.785435 6.406831 5.283130 4.272195 5.126587 11 C 7.351821 5.918259 5.001994 3.761351 4.287025 12 C 6.041435 4.600712 3.811020 2.484590 2.898600 13 H 5.964927 4.546828 4.057861 2.678990 2.540108 14 H 8.177480 6.736280 5.932424 4.624883 4.919757 15 H 8.861228 7.488183 6.349455 5.355647 6.186240 16 H 7.646830 6.459125 5.141274 4.639296 5.856224 17 H 5.236433 4.147238 2.800218 2.721875 4.082695 18 H 2.876230 2.127180 1.075402 2.253170 3.269489 19 C 1.546771 2.473767 3.371082 4.360214 4.228253 20 C 2.607031 3.834598 4.802501 5.825117 5.603786 21 C 3.880831 4.941653 5.798091 6.745070 6.523266 22 C 5.024370 6.203184 7.109597 8.087737 7.822340 23 C 5.224479 6.558675 7.559600 8.604853 8.303613 24 C 4.374356 5.783532 6.838715 7.917849 7.616234 25 C 2.984800 4.396856 5.457426 6.534705 6.267814 26 H 2.615486 4.027519 5.107670 6.187626 5.929486 27 H 4.991283 6.415272 7.488527 8.577711 8.259173 28 H 6.281024 7.629127 8.635900 9.685574 9.365668 29 H 5.983505 7.080696 7.927323 8.858006 8.597521 30 H 4.180130 4.985314 5.693088 6.532811 6.358505 31 O 2.382962 2.695297 3.262891 4.073671 4.040245 32 H 1.087388 2.051075 3.313480 4.155180 3.748084 33 H 1.091981 2.067745 2.735046 3.994123 4.182217 6 7 8 9 10 6 N 0.000000 7 C 3.567048 0.000000 8 C 4.670744 1.399835 0.000000 9 C 5.943096 2.425348 1.388760 0.000000 10 C 6.322345 2.807241 2.410516 1.391470 0.000000 11 C 5.561079 2.422288 2.773806 2.403024 1.391833 12 C 4.175410 1.400400 2.405879 2.779456 2.413828 13 H 3.819974 2.143320 3.383775 3.861371 3.396625 14 H 6.213728 3.400116 3.857617 3.387109 2.149214 15 H 7.396198 3.890697 3.393013 2.151469 1.083456 16 H 6.813897 3.403089 2.143322 1.083757 2.150060 17 H 4.752542 2.157273 1.084248 2.137746 3.386551 18 H 3.229746 3.083231 3.110933 4.458858 5.484988 19 C 3.205318 5.714455 6.299299 7.654377 8.415881 20 C 4.474080 7.195984 7.757905 9.115174 9.900795 21 C 5.484972 8.039271 8.571400 9.878344 10.645235 22 C 6.725117 9.403887 9.926453 11.239986 12.024279 23 C 7.108119 9.986180 10.519299 11.873882 12.688209 24 C 6.373956 9.334313 9.880786 11.260122 12.084140 25 C 5.040801 7.952603 8.514319 9.897295 10.708250 26 H 4.695288 7.610434 8.176876 9.563800 10.373445 27 H 6.994484 10.003899 10.546325 11.931041 12.765062 28 H 8.158368 11.069376 11.595286 12.948741 13.770670 29 H 7.558963 10.122234 10.625608 11.900634 12.667515 30 H 5.469692 7.726441 8.238463 9.485437 10.213810 31 O 3.295659 5.282078 5.839205 7.126032 7.846982 32 H 2.512693 5.605974 6.368193 7.742544 8.401205 33 H 3.252738 5.303193 5.689108 7.064571 7.971039 11 12 13 14 15 11 C 0.000000 12 C 1.388507 0.000000 13 H 2.150978 1.081935 0.000000 14 H 1.083823 2.141541 2.473060 0.000000 15 H 2.153014 3.396116 4.293226 2.480919 0.000000 16 H 3.387874 3.863197 4.945098 4.286473 2.480531 17 H 3.857970 3.393841 4.285774 4.941792 4.279575 18 H 5.469885 4.443611 4.879114 6.479510 6.499483 19 C 7.993396 6.709093 6.618288 8.801702 9.474960 20 C 9.473956 8.178192 8.039189 10.266997 10.958501 21 C 10.228611 8.974459 8.828968 10.995130 11.675977 22 C 11.604343 10.338736 10.165720 12.363608 13.056397 23 C 12.258267 10.952835 10.760697 13.031407 13.742340 24 C 11.650028 10.324472 10.136823 12.437413 13.151932 25 C 10.275099 8.952346 8.789388 11.072448 11.778319 26 H 9.940827 8.616498 8.461078 10.742734 11.445605 27 H 12.329573 10.996665 10.798197 13.116189 13.835707 28 H 13.339662 12.031708 11.825434 14.107010 14.823765 29 H 12.255938 11.023551 10.849287 12.994677 13.677291 30 H 9.811638 8.613660 8.491458 10.557635 11.214249 31 O 7.446374 6.228110 6.181088 8.240887 8.876204 32 H 7.845851 6.495028 6.273426 8.595102 9.481934 33 H 7.705663 6.470331 6.543286 8.605782 9.023371 16 17 18 19 20 16 H 0.000000 17 H 2.453153 0.000000 18 H 4.905344 2.453001 0.000000 19 C 8.244936 5.879570 3.590081 0.000000 20 C 9.668518 7.281087 4.927732 1.487286 0.000000 21 C 10.406466 8.104845 5.886547 2.478667 1.400998 22 C 11.746085 9.425682 7.161266 3.760767 2.417568 23 C 12.378450 9.981280 7.599817 4.278306 2.791761 24 C 11.777578 9.337196 6.895783 3.800404 2.419817 25 C 10.438691 7.998287 5.556699 2.532583 1.398990 26 H 10.111950 7.666366 5.227082 2.773481 2.162853 27 H 12.439486 9.987019 7.534217 4.675784 3.400015 28 H 13.439756 11.042062 8.657777 5.361812 3.875346 29 H 12.389894 10.137043 7.965434 4.620834 3.398797 30 H 10.010141 7.820004 5.791835 2.642185 2.138769 31 O 7.717551 5.484718 3.492175 1.209472 2.366804 32 H 8.424587 6.059289 3.790251 2.197292 2.830522 33 H 7.559229 5.112186 2.685444 2.160249 2.960470 21 22 23 24 25 21 C 0.000000 22 C 1.385323 0.000000 23 C 2.407618 1.394094 0.000000 24 C 2.784640 2.412482 1.390498 0.000000 25 C 2.414521 2.783235 2.407313 1.389810 0.000000 26 H 3.403407 3.865786 3.380969 2.134712 1.082681 27 H 3.867749 3.394893 2.149140 1.083109 2.146101 28 H 3.388697 2.151258 1.083587 2.147361 3.388918 29 H 2.142685 1.083270 2.151093 3.393573 3.866500 30 H 1.082217 2.155598 3.397182 3.866655 3.386617 31 O 2.805370 4.189914 5.008615 4.785557 3.631258 32 H 4.166990 5.146610 5.136740 4.139490 2.821504 33 H 4.252708 5.293975 5.363282 4.420538 3.093221 26 27 28 29 30 26 H 0.000000 27 H 2.452663 0.000000 28 H 4.272296 2.474899 0.000000 29 H 4.949028 4.289160 2.477406 0.000000 30 H 4.288602 4.949749 4.294517 2.487917 0.000000 31 O 3.976482 5.739336 6.070233 4.843711 2.468084 32 H 2.238330 4.608674 6.141208 6.155503 4.631297 33 H 2.581984 4.929567 6.382188 6.278183 4.637453 31 32 33 31 O 0.000000 32 H 3.169020 0.000000 33 H 3.001713 1.769978 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306216 0.733137 0.775083 2 7 0 -0.087613 0.772490 0.403153 3 6 0 -1.132530 0.021513 0.807195 4 6 0 -2.198039 0.447404 0.038984 5 7 0 -1.719665 1.399488 -0.814761 6 7 0 -0.460628 1.598686 -0.591259 7 6 0 -3.603444 0.033847 0.039469 8 6 0 -4.076233 -0.936203 0.931104 9 6 0 -5.410012 -1.322973 0.921321 10 6 0 -6.299538 -0.747983 0.018924 11 6 0 -5.839916 0.216801 -0.872781 12 6 0 -4.506920 0.605405 -0.865060 13 1 0 -4.148052 1.354419 -1.558440 14 1 0 -6.524440 0.670078 -1.580339 15 1 0 -7.340092 -1.049745 0.010850 16 1 0 -5.755620 -2.075864 1.620062 17 1 0 -3.398649 -1.396027 1.641764 18 1 0 -1.039910 -0.725888 1.574855 19 6 0 2.101549 -0.263655 -0.100334 20 6 0 3.587327 -0.226815 -0.044450 21 6 0 4.302694 -1.106795 -0.867057 22 6 0 5.687869 -1.113743 -0.848015 23 6 0 6.378720 -0.246065 -0.003410 24 6 0 5.679111 0.629305 0.819850 25 6 0 4.289529 0.641751 0.797974 26 1 0 3.762664 1.333320 1.443221 27 1 0 6.214939 1.304335 1.475860 28 1 0 7.462199 -0.252126 0.010631 29 1 0 6.234195 -1.793810 -1.490286 30 1 0 3.746478 -1.772766 -1.513817 31 8 0 1.498807 -1.042818 -0.802067 32 1 0 1.694938 1.745232 0.691584 33 1 0 1.377939 0.417157 1.817884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4633221 0.1150853 0.1133686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1332.9157619270 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.04D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.42D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.876801 -0.480849 -0.002063 0.000331 Ang= -57.48 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) = -857.218588792 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0040 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 0.001968899 -0.006106205 0.001407221 2 7 -0.002981325 0.001525223 -0.000968436 3 6 0.003836489 -0.001625959 -0.000355472 4 6 -0.002165299 -0.002616298 -0.001416360 5 7 0.001882912 0.004685671 0.002532348 6 7 -0.002791281 0.002341905 0.000972493 7 6 0.000215760 -0.001389628 0.000754744 8 6 0.000169741 -0.000051910 -0.000430723 9 6 0.000026401 -0.000015232 -0.000001241 10 6 -0.000121278 0.000064961 -0.000131994 11 6 0.000091702 0.000009566 0.000183417 12 6 -0.000138357 0.000155969 -0.000654798 13 1 -0.000020450 0.000037517 0.000078519 14 1 -0.000015868 -0.000010707 -0.000061510 15 1 -0.000026560 0.000039215 -0.000001781 16 1 -0.000039497 0.000020742 -0.000040718 17 1 -0.000072257 0.000094808 0.000169169 18 1 0.000423664 0.000048648 -0.000188492 19 6 0.000812730 0.003178112 0.003787548 20 6 -0.000250465 -0.000413721 -0.002276946 21 6 0.000784655 0.000307343 0.000490428 22 6 -0.000084369 0.000093010 -0.000265742 23 6 -0.000124601 -0.000103809 0.000007056 24 6 -0.000091122 0.000045038 0.000034686 25 6 0.000238066 0.000005693 0.000022716 26 1 -0.000064930 -0.000066385 -0.000139100 27 1 0.000022279 0.000015249 0.000039815 28 1 0.000033493 -0.000018574 0.000026933 29 1 0.000025033 -0.000001921 0.000042102 30 1 -0.000124584 -0.000079482 -0.000051122 31 8 -0.000592424 -0.001724276 -0.001315710 32 1 -0.001083961 0.000450023 -0.000511841 33 1 0.000256806 0.001105415 -0.001737209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106205 RMS 0.001343783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285635 RMS 0.000875916 Search for a local minimum. Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.22D-03 DEPred=-1.28D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 3.3066D+00 1.9124D+00 Trust test= 9.52D-01 RLast= 6.37D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00235 0.00237 0.00252 0.00914 Eigenvalues --- 0.01138 0.01282 0.01288 0.01591 0.01742 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03227 0.04244 0.04586 0.05195 0.06252 Eigenvalues --- 0.09108 0.12786 0.15597 0.15960 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16026 0.18606 0.21867 Eigenvalues --- 0.21999 0.22001 0.22006 0.22905 0.23313 Eigenvalues --- 0.23513 0.23918 0.24435 0.24863 0.25072 Eigenvalues --- 0.25574 0.26492 0.27030 0.28709 0.29274 Eigenvalues --- 0.29980 0.34722 0.34805 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34850 0.34853 0.34899 0.37519 Eigenvalues --- 0.38208 0.38252 0.38345 0.38505 0.38613 Eigenvalues --- 0.41042 0.41266 0.41757 0.41786 0.41789 Eigenvalues --- 0.41790 0.41791 0.41791 0.42018 0.42922 Eigenvalues --- 0.44911 0.53396 0.73468 RFO step: Lambda=-1.69027824D-03 EMin= 8.94346010D-04 Quartic linear search produced a step of 0.27305. Iteration 1 RMS(Cart)= 0.14450818 RMS(Int)= 0.01191687 Iteration 2 RMS(Cart)= 0.03366074 RMS(Int)= 0.00033142 Iteration 3 RMS(Cart)= 0.00050612 RMS(Int)= 0.00011043 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72713 0.00008 -0.00029 -0.00924 -0.00953 2.71760 R2 2.92297 -0.00127 0.00034 -0.01230 -0.01196 2.91101 R3 2.05487 0.00078 -0.00009 0.00249 0.00240 2.05726 R4 2.06354 0.00073 -0.00026 0.00113 0.00088 2.06442 R5 2.54873 0.00137 -0.00024 0.00231 0.00218 2.55091 R6 2.54278 0.00409 0.00080 0.00902 0.00992 2.55271 R7 2.60949 -0.00049 -0.00025 -0.00314 -0.00342 2.60607 R8 2.03221 0.00027 0.00015 0.00123 0.00138 2.03360 R9 2.58014 0.00287 0.00044 0.01101 0.01132 2.59146 R10 2.76843 0.00023 -0.00000 0.00200 0.00200 2.77043 R11 2.44558 0.00214 0.00009 0.00604 0.00608 2.45166 R12 2.64531 -0.00012 0.00007 0.00003 0.00010 2.64541 R13 2.64637 -0.00042 0.00015 -0.00053 -0.00038 2.64599 R14 2.62438 -0.00011 0.00009 0.00019 0.00029 2.62467 R15 2.04893 -0.00021 0.00006 -0.00037 -0.00031 2.04862 R16 2.62950 0.00008 0.00004 0.00044 0.00048 2.62998 R17 2.04800 -0.00004 0.00002 -0.00011 -0.00009 2.04791 R18 2.63018 -0.00003 0.00017 0.00040 0.00058 2.63076 R19 2.04744 -0.00002 0.00000 -0.00006 -0.00006 2.04738 R20 2.62390 -0.00001 -0.00008 -0.00009 -0.00017 2.62373 R21 2.04813 -0.00005 0.00003 0.00000 0.00003 2.04816 R22 2.04456 0.00004 0.00004 0.00021 0.00025 2.04481 R23 2.81056 0.00167 -0.00097 0.00712 0.00615 2.81672 R24 2.28557 0.00030 0.00006 0.00101 0.00107 2.28664 R25 2.64750 -0.00059 0.00006 -0.00061 -0.00054 2.64696 R26 2.64371 0.00008 0.00001 0.00034 0.00035 2.64406 R27 2.61788 0.00019 0.00003 0.00046 0.00048 2.61836 R28 2.04509 0.00005 0.00004 0.00038 0.00043 2.04552 R29 2.63446 -0.00015 0.00019 0.00032 0.00050 2.63496 R30 2.04708 -0.00002 0.00000 -0.00002 -0.00002 2.04706 R31 2.62766 0.00003 0.00017 0.00026 0.00043 2.62809 R32 2.04768 -0.00004 0.00002 -0.00006 -0.00005 2.04763 R33 2.62636 0.00002 -0.00006 0.00049 0.00042 2.62678 R34 2.04678 -0.00001 0.00000 0.00005 0.00005 2.04683 R35 2.04597 -0.00011 0.00024 -0.00016 0.00008 2.04605 A1 1.94801 0.00311 0.00136 -0.01004 -0.00885 1.93916 A2 1.87559 -0.00082 -0.00367 0.00966 0.00571 1.88130 A3 1.89383 0.00032 0.00102 0.02207 0.02297 1.91680 A4 1.95254 -0.00145 -0.00431 -0.02071 -0.02507 1.92746 A5 1.89676 -0.00106 0.00400 0.01067 0.01462 1.91138 A6 1.89566 -0.00012 0.00179 -0.01061 -0.00883 1.88683 A7 2.28615 -0.00429 -0.00107 -0.00531 -0.00659 2.27956 A8 2.06570 0.00353 -0.00033 -0.00152 -0.00206 2.06364 A9 1.92677 0.00080 0.00018 0.00871 0.00843 1.93520 A10 1.83321 -0.00068 0.00018 -0.00566 -0.00586 1.82736 A11 2.13424 0.00032 0.00049 0.00416 0.00469 2.13892 A12 2.31573 0.00036 -0.00035 0.00148 0.00117 2.31690 A13 1.86772 0.00190 -0.00016 0.00790 0.00701 1.87473 A14 2.28231 -0.00182 -0.00000 -0.00713 -0.00713 2.27518 A15 2.13314 -0.00007 0.00022 -0.00056 -0.00034 2.13280 A16 1.91793 -0.00098 0.00031 -0.00262 -0.00304 1.91489 A17 1.87844 -0.00097 -0.00055 -0.00610 -0.00709 1.87136 A18 2.11746 0.00005 -0.00014 -0.00163 -0.00177 2.11569 A19 2.09843 -0.00049 0.00020 -0.00031 -0.00011 2.09831 A20 2.06729 0.00044 -0.00006 0.00195 0.00189 2.06918 A21 2.10933 -0.00024 0.00009 -0.00049 -0.00040 2.10894 A22 2.09475 0.00010 -0.00013 -0.00108 -0.00122 2.09353 A23 2.07910 0.00014 0.00004 0.00157 0.00161 2.08072 A24 2.09838 -0.00007 -0.00005 -0.00096 -0.00101 2.09737 A25 2.08887 -0.00001 0.00002 -0.00012 -0.00011 2.08876 A26 2.09594 0.00008 0.00003 0.00108 0.00112 2.09705 A27 2.08383 0.00013 -0.00005 0.00068 0.00063 2.08446 A28 2.09867 -0.00003 0.00004 0.00036 0.00040 2.09907 A29 2.10069 -0.00011 0.00002 -0.00104 -0.00102 2.09966 A30 2.10303 -0.00009 0.00010 0.00050 0.00060 2.10363 A31 2.09392 0.00008 -0.00005 0.00030 0.00025 2.09416 A32 2.08623 0.00001 -0.00005 -0.00080 -0.00085 2.08539 A33 2.10450 -0.00017 -0.00003 -0.00168 -0.00172 2.10279 A34 2.07431 0.00017 -0.00003 0.00135 0.00131 2.07562 A35 2.10438 0.00001 0.00006 0.00034 0.00040 2.10478 A36 2.06740 -0.00214 -0.00301 -0.00570 -0.00880 2.05860 A37 2.07977 0.00314 0.00183 0.00441 0.00616 2.08592 A38 2.13602 -0.00100 0.00119 0.00126 0.00236 2.13838 A39 2.06289 -0.00044 0.00142 -0.00272 -0.00131 2.06159 A40 2.14056 0.00034 -0.00190 0.00214 0.00024 2.14079 A41 2.07972 0.00010 0.00049 0.00059 0.00109 2.08080 A42 2.10092 0.00003 -0.00042 0.00025 -0.00017 2.10075 A43 2.06575 0.00014 0.00018 0.00050 0.00067 2.06642 A44 2.11652 -0.00017 0.00025 -0.00074 -0.00050 2.11602 A45 2.09521 0.00002 0.00004 -0.00033 -0.00029 2.09492 A46 2.09356 -0.00005 0.00004 -0.00028 -0.00024 2.09332 A47 2.09441 0.00003 -0.00007 0.00061 0.00053 2.09495 A48 2.09577 -0.00008 0.00022 -0.00022 0.00001 2.09577 A49 2.09425 0.00004 -0.00013 0.00034 0.00022 2.09447 A50 2.09317 0.00004 -0.00010 -0.00012 -0.00022 2.09295 A51 2.09367 0.00002 -0.00021 0.00068 0.00047 2.09414 A52 2.09675 0.00004 -0.00003 0.00040 0.00037 2.09712 A53 2.09276 -0.00006 0.00024 -0.00108 -0.00083 2.09193 A54 2.10107 -0.00009 -0.00012 -0.00097 -0.00109 2.09998 A55 2.10737 0.00016 -0.00069 0.00218 0.00149 2.10885 A56 2.07475 -0.00007 0.00081 -0.00121 -0.00040 2.07435 D1 1.52448 0.00004 -0.07186 -0.16468 -0.23651 1.28796 D2 -1.50356 -0.00057 -0.04579 -0.18870 -0.23445 -1.73800 D3 -2.61187 -0.00035 -0.07892 -0.19034 -0.26932 -2.88118 D4 0.64329 -0.00096 -0.05284 -0.21436 -0.26725 0.37603 D5 -0.56514 -0.00076 -0.07825 -0.18603 -0.26427 -0.82941 D6 2.69001 -0.00137 -0.05217 -0.21005 -0.26220 2.42781 D7 2.92546 0.00001 0.01738 0.03407 0.05154 2.97699 D8 -0.21725 -0.00099 0.02008 0.00774 0.02789 -0.18936 D9 0.82311 -0.00010 0.02420 0.04311 0.06718 0.89029 D10 -2.31960 -0.00111 0.02690 0.01678 0.04354 -2.27606 D11 -1.26984 0.00164 0.02198 0.06215 0.08419 -1.18565 D12 1.87064 0.00063 0.02468 0.03583 0.06055 1.93119 D13 -3.06513 0.00015 0.00879 -0.00118 0.00758 -3.05756 D14 0.07443 -0.00055 0.02097 -0.01179 0.00918 0.08360 D15 -0.03013 0.00089 -0.01568 0.02092 0.00517 -0.02496 D16 3.10943 0.00020 -0.00350 0.01031 0.00677 3.11620 D17 3.06325 0.00035 -0.01442 0.04425 0.02982 3.09307 D18 0.01305 0.00023 0.00657 0.02567 0.03231 0.04536 D19 0.03518 -0.00160 0.01853 -0.05726 -0.03878 -0.00360 D20 -3.11175 -0.00086 0.01108 -0.01148 -0.00039 -3.11214 D21 -3.10407 -0.00081 0.00449 -0.04506 -0.04062 3.13850 D22 0.03218 -0.00006 -0.00296 0.00072 -0.00223 0.02995 D23 -0.02899 0.00183 -0.01546 0.07619 0.06095 0.03195 D24 3.11738 0.00117 -0.00879 0.03524 0.02641 -3.13940 D25 0.01576 -0.00037 0.00344 -0.02087 -0.01741 -0.00164 D26 -3.12230 -0.00047 0.00482 -0.02363 -0.01879 -3.14109 D27 -3.13187 0.00048 -0.00497 0.03089 0.02589 -3.10597 D28 0.01326 0.00038 -0.00360 0.02813 0.02451 0.03777 D29 0.01031 -0.00131 0.00573 -0.06305 -0.05704 -0.04673 D30 -3.13929 -0.00005 0.00087 -0.00084 0.00003 -3.13926 D31 0.00259 -0.00007 0.00106 -0.00153 -0.00047 0.00212 D32 -0.00117 0.00004 -0.00048 0.00187 0.00138 0.00022 D33 3.14072 0.00003 -0.00029 0.00118 0.00089 -3.14158 D34 3.13924 0.00006 -0.00097 0.00101 0.00004 3.13928 D35 -0.00137 0.00006 -0.00113 0.00100 -0.00012 -0.00150 D36 0.00107 -0.00003 0.00037 -0.00167 -0.00129 -0.00022 D37 -3.13954 -0.00004 0.00021 -0.00167 -0.00146 -3.14100 D38 0.00043 -0.00002 0.00028 -0.00085 -0.00057 -0.00014 D39 3.14153 -0.00002 0.00020 -0.00076 -0.00056 3.14097 D40 -3.14144 -0.00001 0.00008 -0.00016 -0.00008 -3.14152 D41 -0.00035 -0.00001 0.00001 -0.00007 -0.00007 -0.00042 D42 0.00041 -0.00001 0.00005 -0.00041 -0.00036 0.00005 D43 3.14126 0.00001 -0.00004 0.00030 0.00026 3.14152 D44 -3.14068 -0.00001 0.00013 -0.00050 -0.00037 -3.14105 D45 0.00017 0.00000 0.00004 0.00021 0.00025 0.00042 D46 -0.00050 0.00002 -0.00016 0.00061 0.00045 -0.00005 D47 3.14053 0.00001 -0.00004 0.00061 0.00057 3.14109 D48 -3.14135 0.00000 -0.00008 -0.00010 -0.00018 -3.14153 D49 -0.00033 -0.00001 0.00005 -0.00011 -0.00006 -0.00038 D50 -0.00025 0.00001 -0.00005 0.00044 0.00039 0.00014 D51 3.14034 0.00001 0.00011 0.00045 0.00056 3.14091 D52 -3.14128 0.00001 -0.00018 0.00045 0.00027 -3.14101 D53 -0.00069 0.00001 -0.00001 0.00046 0.00045 -0.00024 D54 -3.11136 -0.00051 0.00017 -0.01937 -0.01919 -3.13055 D55 0.03674 -0.00049 -0.00154 -0.02246 -0.02398 0.01276 D56 0.03138 0.00053 -0.00263 0.00785 0.00521 0.03659 D57 -3.10370 0.00055 -0.00434 0.00476 0.00042 -3.10329 D58 -3.13794 -0.00002 -0.00087 0.00008 -0.00080 -3.13873 D59 0.00662 -0.00000 -0.00132 -0.00252 -0.00384 0.00278 D60 -0.00262 -0.00004 0.00076 0.00306 0.00382 0.00120 D61 -3.14125 -0.00002 0.00031 0.00047 0.00078 -3.14047 D62 3.13282 0.00004 0.00132 0.00153 0.00284 3.13566 D63 -0.00812 0.00002 0.00135 0.00147 0.00282 -0.00531 D64 -0.00220 0.00006 -0.00041 -0.00157 -0.00199 -0.00419 D65 3.14004 0.00004 -0.00038 -0.00164 -0.00201 3.13802 D66 0.00460 0.00001 -0.00061 -0.00240 -0.00301 0.00159 D67 -3.13663 0.00001 -0.00053 -0.00215 -0.00267 -3.13930 D68 -3.14005 -0.00001 -0.00015 0.00028 0.00013 -3.13992 D69 0.00191 -0.00001 -0.00007 0.00053 0.00046 0.00237 D70 -0.00175 0.00001 0.00010 0.00022 0.00032 -0.00143 D71 -3.14140 -0.00001 0.00015 -0.00014 0.00001 -3.14139 D72 3.13948 0.00001 0.00002 -0.00004 -0.00001 3.13947 D73 -0.00017 -0.00001 0.00007 -0.00039 -0.00033 -0.00049 D74 -0.00306 0.00001 0.00024 0.00126 0.00150 -0.00156 D75 -3.14079 -0.00001 -0.00003 -0.00021 -0.00024 -3.14104 D76 3.13659 0.00003 0.00019 0.00162 0.00182 3.13841 D77 -0.00114 0.00000 -0.00008 0.00015 0.00007 -0.00107 D78 0.00504 -0.00005 -0.00008 -0.00057 -0.00065 0.00438 D79 -3.13719 -0.00003 -0.00012 -0.00051 -0.00063 -3.13782 D80 -3.14041 -0.00002 0.00019 0.00090 0.00109 -3.13932 D81 0.00055 -0.00000 0.00015 0.00097 0.00112 0.00167 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.589438 0.001800 NO RMS Displacement 0.173244 0.001200 NO Predicted change in Energy=-1.188946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386964 1.039874 -0.255619 2 7 0 0.783292 1.055866 1.126689 3 6 0 1.520468 0.178055 1.839577 4 6 0 1.478688 0.655108 3.132837 5 7 0 0.720967 1.798072 3.124395 6 7 0 0.274295 2.018217 1.926411 7 6 0 2.116197 0.149421 4.352328 8 6 0 2.920141 -0.996368 4.329228 9 6 0 3.518037 -1.470002 5.489948 10 6 0 3.323709 -0.806443 6.697767 11 6 0 2.525995 0.333990 6.731092 12 6 0 1.927015 0.809825 5.572423 13 1 0 1.306262 1.695781 5.597226 14 1 0 2.368195 0.857526 7.666889 15 1 0 3.789291 -1.174559 7.604153 16 1 0 4.136335 -2.359151 5.450683 17 1 0 3.081891 -1.525338 3.396884 18 1 0 1.994711 -0.677833 1.391681 19 6 0 -0.719076 -0.003283 -0.503517 20 6 0 -1.394522 -0.002984 -1.832234 21 6 0 -2.410060 -0.941197 -2.056795 22 6 0 -3.066599 -0.984346 -3.276189 23 6 0 -2.716694 -0.092223 -4.289067 24 6 0 -1.709722 0.843229 -4.076814 25 6 0 -1.052217 0.890594 -2.853035 26 1 0 -0.273588 1.628530 -2.706495 27 1 0 -1.437262 1.537158 -4.862568 28 1 0 -3.230532 -0.126214 -5.242440 29 1 0 -3.852412 -1.711372 -3.441667 30 1 0 -2.664770 -1.625342 -1.257577 31 8 0 -0.990285 -0.802159 0.363912 32 1 0 0.033259 2.037090 -0.511794 33 1 0 1.250043 0.813427 -0.885898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.438092 0.000000 3 C 2.533260 1.349885 0.000000 4 C 3.580718 2.160743 1.379074 0.000000 5 N 3.480075 2.132037 2.216848 1.371342 0.000000 6 N 2.393973 1.350834 2.224114 2.182680 1.297361 7 C 5.001633 3.605971 2.582563 1.466048 2.484459 8 C 5.619972 4.362802 3.088158 2.497301 3.754582 9 C 7.008183 5.735579 4.475666 3.772401 4.909149 10 C 7.770646 6.399909 5.274745 4.271881 5.130961 11 C 7.340835 5.913328 4.996231 3.761304 4.290679 12 C 6.032475 4.597085 3.807697 2.485260 2.902417 13 H 5.960799 4.546283 4.058239 2.680662 2.543212 14 H 8.168517 6.732420 5.927723 4.624914 4.922626 15 H 8.846217 7.481200 6.340935 5.355300 6.190265 16 H 7.627125 6.449974 5.130328 4.639101 5.861643 17 H 5.213801 4.135209 2.786539 2.719251 4.085739 18 H 2.872101 2.131541 1.076133 2.252695 3.279455 19 C 1.540440 2.456925 3.246310 4.299618 4.298878 20 C 2.597491 3.823515 4.691709 5.774110 5.682188 21 C 3.871978 4.931564 5.646546 6.678534 6.644670 22 C 5.014819 6.194309 6.968746 8.026397 7.940717 23 C 5.213736 6.549690 7.455660 8.558294 8.387500 24 C 4.363060 5.773801 6.773497 7.885456 7.660117 25 C 2.973230 4.385728 5.398798 6.503198 6.300584 26 H 2.605694 4.017243 5.097969 6.173801 5.917530 27 H 4.979866 6.405755 7.450776 8.556124 8.277536 28 H 6.270121 7.620624 8.533437 9.640149 9.450987 29 H 5.974326 7.072287 7.767195 8.788911 8.737572 30 H 4.173772 4.976217 5.510065 6.453249 6.510349 31 O 2.381958 2.679490 3.072831 3.985774 4.160511 32 H 1.088657 2.051823 3.346154 4.157219 3.708361 33 H 1.092444 2.080178 2.811590 4.028346 4.163160 6 7 8 9 10 6 N 0.000000 7 C 3.573525 0.000000 8 C 4.675655 1.399889 0.000000 9 C 5.948809 2.425255 1.388913 0.000000 10 C 6.327992 2.805860 2.410170 1.391726 0.000000 11 C 5.567022 2.420851 2.773834 2.403949 1.392138 12 C 4.181519 1.400199 2.407107 2.781324 2.414431 13 H 3.826723 2.144061 3.385275 3.863371 3.397412 14 H 6.219704 3.398711 3.857662 3.388008 2.149651 15 H 7.401741 3.889284 3.392979 2.151912 1.083425 16 H 6.818886 3.402980 2.143354 1.083707 2.150926 17 H 4.754121 2.156444 1.084083 2.138738 3.386903 18 H 3.242600 3.076449 3.096299 4.443404 5.471502 19 C 3.313276 5.625062 6.130705 7.485053 8.297450 20 C 4.582315 7.113169 7.587275 8.938664 9.781011 21 C 5.641792 7.921698 8.318375 9.611206 10.465974 22 C 6.873427 9.291990 9.679027 10.974445 11.846835 23 C 7.213331 9.903986 10.337620 11.679010 12.558150 24 C 6.430834 9.282751 9.771453 11.144659 12.006184 25 C 5.086676 7.906038 8.421707 9.801275 10.641733 26 H 4.681437 7.597751 8.160355 9.547722 10.359045 27 H 7.017911 9.973324 10.483073 11.864762 12.720089 28 H 8.262858 10.987404 11.410731 12.748847 13.637791 29 H 7.730188 9.991657 10.332740 11.582553 12.454869 30 H 5.661396 7.581455 7.924596 9.153159 9.990995 31 O 3.463393 5.144239 5.572511 6.859098 7.663439 32 H 2.450163 5.617972 6.400894 7.775878 8.419651 33 H 3.211337 5.350714 5.767332 7.142076 8.027207 11 12 13 14 15 11 C 0.000000 12 C 1.388420 0.000000 13 H 2.151249 1.082066 0.000000 14 H 1.083840 2.140959 2.472626 0.000000 15 H 2.152643 3.396141 4.293255 2.480488 0.000000 16 H 3.389049 3.865013 4.947045 4.287762 2.482162 17 H 3.857857 3.394067 4.286020 4.941695 4.280720 18 H 5.460344 4.438053 4.877972 6.471094 6.485527 19 C 7.936234 6.676825 6.648901 8.776547 9.350485 20 C 9.424148 8.156115 8.085599 10.253383 10.830046 21 C 10.159611 8.948813 8.907790 10.982584 11.481302 22 C 11.539532 10.317615 10.249024 12.356393 12.861619 23 C 12.211116 10.937400 10.822196 13.027011 13.599558 24 C 11.619443 10.311874 10.169074 12.431580 13.067348 25 C 10.245433 8.937040 8.810088 11.062058 11.707170 26 H 9.928824 8.605430 8.452943 10.732221 11.431262 27 H 12.311294 10.988012 10.814776 13.112235 13.787291 28 H 13.293414 12.018225 11.891195 14.105470 14.676917 29 H 12.180009 11.000547 10.950900 12.988273 13.442244 30 H 9.726348 8.582740 8.589952 10.542365 10.972162 31 O 7.361796 6.183666 6.237099 8.207766 8.683554 32 H 7.846890 6.489237 6.249573 8.586860 9.502161 33 H 7.737987 6.493706 6.543134 8.625682 9.081896 16 17 18 19 20 16 H 0.000000 17 H 2.454625 0.000000 18 H 4.887625 2.433324 0.000000 19 C 8.036021 5.654833 3.378082 0.000000 20 C 9.443663 7.049788 4.726093 1.490542 0.000000 21 C 10.061217 7.761788 5.600299 2.480278 1.400710 22 C 11.398712 9.089913 6.892012 3.763118 2.417420 23 C 12.122941 9.734026 7.403457 4.281212 2.791439 24 C 11.627761 9.188353 6.777971 3.803474 2.419415 25 C 10.316668 7.873313 5.455396 2.535790 1.399174 26 H 10.093987 7.645742 5.221067 2.777479 2.163947 27 H 12.353516 9.900514 7.469957 4.678683 3.399528 28 H 13.175721 10.790837 8.462802 5.364691 3.875000 29 H 11.971365 9.740891 7.656260 4.622563 3.398542 30 H 9.580932 7.395818 5.443079 2.642992 2.139113 31 O 7.387943 5.128794 3.159426 1.210038 2.371739 32 H 8.468371 6.104328 3.852443 2.174672 2.818514 33 H 7.651679 5.212265 2.822366 2.165794 2.925031 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407867 1.394360 0.000000 24 C 2.784803 2.412913 1.390724 0.000000 25 C 2.415200 2.784276 2.408029 1.390033 0.000000 26 H 3.404427 3.866858 3.381463 2.134702 1.082722 27 H 3.867938 3.395486 2.149589 1.083135 2.145816 28 H 3.389057 2.151606 1.083561 2.147409 3.389427 29 H 2.142761 1.083260 2.151647 3.394189 3.867532 30 H 1.082442 2.155722 3.397512 3.867048 3.387587 31 O 2.809788 4.194593 5.013453 4.790088 3.635656 32 H 4.150545 5.136154 5.134589 4.143990 2.823848 33 H 4.224460 5.251560 5.304410 4.352361 3.029189 26 27 28 29 30 26 H 0.000000 27 H 2.451762 0.000000 28 H 4.272431 2.475263 0.000000 29 H 4.950092 4.290088 2.478355 0.000000 30 H 4.290082 4.950166 4.294951 2.487599 0.000000 31 O 3.981119 5.743543 6.075096 4.847770 2.471994 32 H 2.253395 4.619696 6.140947 6.142765 4.609659 33 H 2.510064 4.853792 6.319647 6.240322 4.627256 31 32 33 31 O 0.000000 32 H 3.142585 0.000000 33 H 3.031702 1.765749 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322218 0.883746 0.690220 2 7 0 -0.080019 0.900767 0.371549 3 6 0 -1.071414 0.055003 0.723696 4 6 0 -2.178655 0.508994 0.038310 5 7 0 -1.791372 1.607465 -0.685537 6 7 0 -0.523315 1.820508 -0.512938 7 6 0 -3.561212 0.021313 0.038568 8 6 0 -3.943105 -1.076888 0.818184 9 6 0 -5.254653 -1.533897 0.810216 10 6 0 -6.211102 -0.900996 0.021836 11 6 0 -5.841241 0.192054 -0.756941 12 6 0 -4.530940 0.651167 -0.751032 13 1 0 -4.242158 1.500270 -1.356421 14 1 0 -6.578672 0.691414 -1.374633 15 1 0 -7.234615 -1.256206 0.014373 16 1 0 -5.529619 -2.386104 1.420591 17 1 0 -3.210676 -1.581503 1.437981 18 1 0 -0.918410 -0.765825 1.402586 19 6 0 2.057149 -0.216109 -0.099179 20 6 0 3.546825 -0.233411 -0.051429 21 6 0 4.219210 -1.223763 -0.778814 22 6 0 5.603360 -1.285055 -0.764612 23 6 0 6.335277 -0.359166 -0.022139 24 6 0 5.677763 0.628137 0.703825 25 6 0 4.289362 0.693625 0.688120 26 1 0 3.796561 1.471900 1.257087 27 1 0 6.245093 1.348315 1.280592 28 1 0 7.417712 -0.407371 -0.011483 29 1 0 6.116367 -2.052551 -1.331379 30 1 0 3.631674 -1.933380 -1.347079 31 8 0 1.416181 -1.042241 -0.708160 32 1 0 1.730454 1.863282 0.447267 33 1 0 1.456734 0.715989 1.761293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3675405 0.1182792 0.1141697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1335.0028717741 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.04D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.20D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.003661 -0.002402 -0.001010 Ang= -0.51 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) = -857.219238613 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0040 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 -0.001175908 -0.005173582 -0.000236234 2 7 -0.003314029 0.003778567 -0.001191052 3 6 0.000339065 0.000990008 -0.000359700 4 6 0.002461257 0.004384387 0.000517372 5 7 -0.004060132 -0.004143941 0.001064562 6 7 0.007217933 0.001319089 0.002852975 7 6 -0.000214674 -0.000394343 0.000008736 8 6 -0.000086030 -0.000002267 -0.000081552 9 6 -0.000193310 0.000285181 -0.000058548 10 6 -0.000147136 0.000181890 -0.000157013 11 6 0.000188255 -0.000025085 0.000330031 12 6 -0.000011225 -0.000247817 -0.000526995 13 1 0.000022053 -0.000073435 0.000031962 14 1 0.000056190 -0.000080108 0.000002960 15 1 -0.000006211 -0.000032775 -0.000008459 16 1 -0.000003157 0.000027004 0.000043037 17 1 0.000003891 -0.000076519 0.000241142 18 1 -0.000844995 0.000319460 0.000087304 19 6 0.001870449 -0.000402122 -0.001556748 20 6 -0.001149921 -0.000304729 -0.000068413 21 6 0.000755496 0.000204842 0.000087184 22 6 -0.000031703 0.000257002 -0.000325857 23 6 -0.000066603 -0.000209350 0.000257640 24 6 0.000073718 -0.000081312 0.000141797 25 6 -0.000035623 -0.000191798 -0.000069560 26 1 -0.000132315 -0.000111270 -0.000106371 27 1 -0.000058461 0.000001954 0.000029155 28 1 0.000004614 -0.000018633 0.000035028 29 1 0.000002711 0.000029618 -0.000022072 30 1 -0.000089123 0.000043532 -0.000101903 31 8 -0.002098175 -0.000927305 -0.001595665 32 1 0.000580824 0.000850545 0.001629721 33 1 0.000142275 -0.000176690 -0.000894461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007217933 RMS 0.001425476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008955132 RMS 0.001175809 Search for a local minimum. Step number 15 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.50D-04 DEPred=-1.19D-03 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 3.3066D+00 1.9732D+00 Trust test= 5.47D-01 RLast= 6.58D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00237 0.00239 0.00332 0.00939 Eigenvalues --- 0.01138 0.01283 0.01289 0.01598 0.01749 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.03455 0.04329 0.05066 0.05583 0.06120 Eigenvalues --- 0.08925 0.12701 0.15570 0.15923 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16024 0.17886 0.20479 Eigenvalues --- 0.21999 0.22000 0.22008 0.22134 0.23310 Eigenvalues --- 0.23509 0.23947 0.24308 0.24893 0.25056 Eigenvalues --- 0.25480 0.26100 0.26860 0.28705 0.29246 Eigenvalues --- 0.29908 0.34658 0.34802 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34847 0.34853 0.34913 0.37451 Eigenvalues --- 0.38219 0.38255 0.38433 0.38515 0.39133 Eigenvalues --- 0.40751 0.41611 0.41691 0.41767 0.41788 Eigenvalues --- 0.41789 0.41790 0.41792 0.41834 0.43569 Eigenvalues --- 0.45792 0.54555 0.73447 RFO step: Lambda=-1.10751457D-03 EMin= 1.15744076D-03 Quartic linear search produced a step of -0.20388. Iteration 1 RMS(Cart)= 0.13319007 RMS(Int)= 0.00278701 Iteration 2 RMS(Cart)= 0.00787718 RMS(Int)= 0.00008276 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00008253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71760 0.00315 0.00194 0.00262 0.00456 2.72216 R2 2.91101 0.00237 0.00244 -0.00565 -0.00321 2.90780 R3 2.05726 0.00021 -0.00049 0.00346 0.00297 2.06024 R4 2.06442 0.00067 -0.00018 0.00313 0.00295 2.06737 R5 2.55091 -0.00027 -0.00045 0.00301 0.00258 2.55349 R6 2.55271 0.00091 -0.00202 0.01108 0.00902 2.56173 R7 2.60607 0.00111 0.00070 -0.00029 0.00046 2.60653 R8 2.03360 -0.00066 -0.00028 -0.00035 -0.00063 2.03297 R9 2.59146 -0.00252 -0.00231 0.00449 0.00220 2.59366 R10 2.77043 -0.00016 -0.00041 -0.00055 -0.00096 2.76947 R11 2.45166 -0.00072 -0.00124 0.00146 0.00018 2.45184 R12 2.64541 -0.00018 -0.00002 -0.00011 -0.00013 2.64528 R13 2.64599 -0.00027 0.00008 -0.00047 -0.00039 2.64560 R14 2.62467 -0.00019 -0.00006 -0.00004 -0.00010 2.62457 R15 2.04862 -0.00017 0.00006 -0.00044 -0.00037 2.04825 R16 2.62998 -0.00016 -0.00010 0.00029 0.00019 2.63017 R17 2.04791 -0.00003 0.00002 -0.00010 -0.00008 2.04783 R18 2.63076 -0.00038 -0.00012 0.00001 -0.00010 2.63066 R19 2.04738 0.00000 0.00001 -0.00003 -0.00002 2.04735 R20 2.62373 0.00015 0.00003 0.00021 0.00024 2.62397 R21 2.04816 -0.00004 -0.00001 -0.00006 -0.00007 2.04809 R22 2.04481 -0.00007 -0.00005 0.00004 -0.00002 2.04479 R23 2.81672 0.00046 -0.00125 0.01007 0.00882 2.82553 R24 2.28664 -0.00006 -0.00022 0.00011 -0.00010 2.28654 R25 2.64696 -0.00048 0.00011 -0.00122 -0.00111 2.64585 R26 2.64406 -0.00014 -0.00007 0.00049 0.00042 2.64447 R27 2.61836 0.00009 -0.00010 0.00091 0.00081 2.61917 R28 2.04552 -0.00008 -0.00009 0.00016 0.00007 2.04559 R29 2.63496 -0.00051 -0.00010 -0.00082 -0.00093 2.63403 R30 2.04706 -0.00002 0.00000 -0.00001 -0.00000 2.04706 R31 2.62809 -0.00013 -0.00009 0.00027 0.00019 2.62827 R32 2.04763 -0.00003 0.00001 -0.00010 -0.00009 2.04754 R33 2.62678 -0.00015 -0.00009 0.00029 0.00020 2.62699 R34 2.04683 -0.00003 -0.00001 -0.00001 -0.00002 2.04681 R35 2.04605 -0.00019 -0.00002 -0.00060 -0.00061 2.04544 A1 1.93916 0.00896 0.00180 0.03285 0.03456 1.97373 A2 1.88130 -0.00438 -0.00116 -0.01836 -0.01926 1.86204 A3 1.91680 -0.00167 -0.00468 0.01103 0.00606 1.92285 A4 1.92746 -0.00094 0.00511 -0.02350 -0.01821 1.90926 A5 1.91138 -0.00324 -0.00298 0.00210 -0.00130 1.91008 A6 1.88683 0.00108 0.00180 -0.00528 -0.00353 1.88330 A7 2.27956 -0.00182 0.00134 -0.02096 -0.01975 2.25981 A8 2.06364 0.00498 0.00042 0.02760 0.02793 2.09157 A9 1.93520 -0.00307 -0.00172 -0.00413 -0.00596 1.92924 A10 1.82736 0.00145 0.00119 0.00089 0.00216 1.82952 A11 2.13892 -0.00104 -0.00096 -0.00077 -0.00177 2.13715 A12 2.31690 -0.00040 -0.00024 -0.00012 -0.00040 2.31650 A13 1.87473 -0.00006 -0.00143 0.00492 0.00337 1.87811 A14 2.27518 0.00007 0.00145 -0.00212 -0.00090 2.27428 A15 2.13280 0.00001 0.00007 -0.00187 -0.00203 2.13077 A16 1.91489 -0.00057 0.00062 -0.00449 -0.00388 1.91101 A17 1.87136 0.00238 0.00144 0.00403 0.00539 1.87675 A18 2.11569 0.00041 0.00036 0.00028 0.00064 2.11632 A19 2.09831 -0.00036 0.00002 -0.00142 -0.00140 2.09691 A20 2.06918 -0.00005 -0.00039 0.00115 0.00077 2.06995 A21 2.10894 -0.00014 0.00008 -0.00089 -0.00081 2.10813 A22 2.09353 0.00024 0.00025 0.00055 0.00080 2.09433 A23 2.08072 -0.00010 -0.00033 0.00035 0.00002 2.08073 A24 2.09737 0.00020 0.00021 0.00006 0.00027 2.09764 A25 2.08876 -0.00005 0.00002 -0.00018 -0.00016 2.08860 A26 2.09705 -0.00014 -0.00023 0.00012 -0.00011 2.09694 A27 2.08446 0.00002 -0.00013 0.00048 0.00035 2.08480 A28 2.09907 -0.00003 -0.00008 0.00006 -0.00002 2.09905 A29 2.09966 0.00002 0.00021 -0.00054 -0.00033 2.09933 A30 2.10363 -0.00022 -0.00012 -0.00048 -0.00060 2.10304 A31 2.09416 0.00002 -0.00005 0.00002 -0.00003 2.09413 A32 2.08539 0.00020 0.00017 0.00046 0.00063 2.08602 A33 2.10279 0.00019 0.00035 -0.00032 0.00003 2.10282 A34 2.07562 -0.00007 -0.00027 0.00039 0.00013 2.07575 A35 2.10478 -0.00013 -0.00008 -0.00007 -0.00016 2.10462 A36 2.05860 -0.00050 0.00179 -0.01361 -0.01184 2.04676 A37 2.08592 0.00343 -0.00126 0.02156 0.02028 2.10621 A38 2.13838 -0.00293 -0.00048 -0.00769 -0.00820 2.13019 A39 2.06159 -0.00020 0.00027 -0.00357 -0.00331 2.05828 A40 2.14079 0.00036 -0.00005 0.00435 0.00429 2.14509 A41 2.08080 -0.00015 -0.00022 -0.00078 -0.00101 2.07979 A42 2.10075 0.00015 0.00003 0.00102 0.00106 2.10180 A43 2.06642 0.00003 -0.00014 0.00029 0.00016 2.06658 A44 2.11602 -0.00018 0.00010 -0.00132 -0.00122 2.11480 A45 2.09492 -0.00001 0.00006 -0.00015 -0.00009 2.09483 A46 2.09332 0.00004 0.00005 0.00008 0.00013 2.09344 A47 2.09495 -0.00003 -0.00011 0.00008 -0.00003 2.09491 A48 2.09577 -0.00007 -0.00000 -0.00061 -0.00061 2.09516 A49 2.09447 0.00001 -0.00004 0.00027 0.00023 2.09469 A50 2.09295 0.00006 0.00004 0.00034 0.00039 2.09333 A51 2.09414 0.00004 -0.00010 0.00061 0.00051 2.09465 A52 2.09712 -0.00004 -0.00008 -0.00025 -0.00032 2.09679 A53 2.09193 0.00000 0.00017 -0.00036 -0.00019 2.09174 A54 2.09998 0.00005 0.00022 -0.00008 0.00014 2.10012 A55 2.10885 0.00006 -0.00030 0.00154 0.00124 2.11009 A56 2.07435 -0.00011 0.00008 -0.00147 -0.00138 2.07297 D1 1.28796 -0.00003 0.04822 -0.05385 -0.00540 1.28256 D2 -1.73800 -0.00088 0.04780 -0.08423 -0.03633 -1.77434 D3 -2.88118 0.00142 0.05491 -0.07468 -0.01974 -2.90092 D4 0.37603 0.00057 0.05449 -0.10506 -0.05067 0.32536 D5 -0.82941 -0.00072 0.05388 -0.08547 -0.03166 -0.86106 D6 2.42781 -0.00157 0.05346 -0.11585 -0.06259 2.36522 D7 2.97699 -0.00066 -0.01051 0.13066 0.11997 3.09696 D8 -0.18936 -0.00053 -0.00569 0.14233 0.13658 -0.05277 D9 0.89029 -0.00035 -0.01370 0.14778 0.13413 1.02442 D10 -2.27606 -0.00022 -0.00888 0.15946 0.15074 -2.12532 D11 -1.18565 0.00091 -0.01717 0.16734 0.15013 -1.03552 D12 1.93119 0.00104 -0.01234 0.17901 0.16674 2.09793 D13 -3.05756 -0.00043 -0.00154 -0.01961 -0.02084 -3.07840 D14 0.08360 -0.00065 -0.00187 -0.02402 -0.02562 0.05798 D15 -0.02496 0.00079 -0.00105 0.01081 0.00972 -0.01524 D16 3.11620 0.00057 -0.00138 0.00640 0.00494 3.12113 D17 3.09307 -0.00128 -0.00608 0.00154 -0.00412 3.08895 D18 0.04536 -0.00193 -0.00659 -0.02154 -0.02821 0.01714 D19 -0.00360 0.00063 0.00791 0.00352 0.01150 0.00790 D20 -3.11214 -0.00041 0.00008 -0.02916 -0.02911 -3.14125 D21 3.13850 0.00089 0.00828 0.00858 0.01699 -3.12770 D22 0.02995 -0.00016 0.00045 -0.02410 -0.02362 0.00633 D23 0.03195 -0.00187 -0.01243 -0.01712 -0.02964 0.00232 D24 -3.13940 -0.00092 -0.00538 0.01229 0.00693 -3.13247 D25 -0.00164 0.00050 0.00355 -0.00164 0.00190 0.00025 D26 -3.14109 0.00051 0.00383 -0.00374 0.00009 -3.14100 D27 -3.10597 -0.00069 -0.00528 -0.03860 -0.04387 3.13334 D28 0.03777 -0.00067 -0.00500 -0.04070 -0.04568 -0.00792 D29 -0.04673 0.00224 0.01163 0.02345 0.03509 -0.01164 D30 -3.13926 -0.00002 -0.00001 -0.00274 -0.00274 3.14118 D31 0.00212 -0.00004 0.00010 -0.00358 -0.00349 -0.00136 D32 0.00022 -0.00004 -0.00028 -0.00068 -0.00096 -0.00074 D33 -3.14158 -0.00006 -0.00018 -0.00152 -0.00171 3.13990 D34 3.13928 0.00004 -0.00001 0.00280 0.00279 -3.14111 D35 -0.00150 0.00001 0.00003 0.00171 0.00174 0.00024 D36 -0.00022 0.00005 0.00026 0.00077 0.00103 0.00081 D37 -3.14100 0.00003 0.00030 -0.00032 -0.00003 -3.14103 D38 -0.00014 0.00001 0.00012 0.00043 0.00054 0.00041 D39 3.14097 0.00000 0.00011 -0.00019 -0.00008 3.14089 D40 -3.14152 0.00003 0.00002 0.00126 0.00128 -3.14024 D41 -0.00042 0.00002 0.00001 0.00064 0.00066 0.00024 D42 0.00005 0.00001 0.00007 -0.00024 -0.00017 -0.00012 D43 3.14152 -0.00001 -0.00005 -0.00048 -0.00054 3.14099 D44 -3.14105 0.00002 0.00008 0.00038 0.00046 -3.14060 D45 0.00042 -0.00000 -0.00005 0.00014 0.00009 0.00051 D46 -0.00005 0.00000 -0.00009 0.00033 0.00024 0.00019 D47 3.14109 -0.00002 -0.00012 -0.00001 -0.00013 3.14097 D48 -3.14153 0.00002 0.00004 0.00057 0.00061 -3.14092 D49 -0.00038 0.00000 0.00001 0.00023 0.00024 -0.00014 D50 0.00014 -0.00003 -0.00008 -0.00060 -0.00068 -0.00054 D51 3.14091 -0.00001 -0.00012 0.00051 0.00039 3.14130 D52 -3.14101 -0.00002 -0.00006 -0.00026 -0.00032 -3.14132 D53 -0.00024 0.00001 -0.00009 0.00085 0.00076 0.00052 D54 -3.13055 0.00004 0.00391 0.00990 0.01372 -3.11683 D55 0.01276 0.00014 0.00489 0.01492 0.01972 0.03248 D56 0.03659 -0.00018 -0.00106 -0.00258 -0.00356 0.03303 D57 -3.10329 -0.00009 -0.00008 0.00243 0.00244 -3.10085 D58 -3.13873 0.00000 0.00016 -0.00013 0.00002 -3.13872 D59 0.00278 0.00007 0.00078 0.00249 0.00327 0.00605 D60 0.00120 -0.00009 -0.00078 -0.00496 -0.00574 -0.00454 D61 -3.14047 -0.00002 -0.00016 -0.00234 -0.00249 3.14022 D62 3.13566 -0.00003 -0.00058 0.00069 0.00010 3.13576 D63 -0.00531 -0.00004 -0.00057 -0.00036 -0.00095 -0.00625 D64 -0.00419 0.00007 0.00041 0.00576 0.00616 0.00197 D65 3.13802 0.00005 0.00041 0.00471 0.00512 -3.14004 D66 0.00159 0.00005 0.00061 0.00177 0.00238 0.00397 D67 -3.13930 0.00005 0.00054 0.00145 0.00200 -3.13731 D68 -3.13992 -0.00002 -0.00003 -0.00093 -0.00096 -3.14088 D69 0.00237 -0.00002 -0.00009 -0.00125 -0.00134 0.00103 D70 -0.00143 -0.00000 -0.00007 0.00070 0.00064 -0.00079 D71 -3.14139 -0.00001 -0.00000 -0.00021 -0.00021 3.14159 D72 3.13947 0.00000 0.00000 0.00101 0.00102 3.14048 D73 -0.00049 0.00000 0.00007 0.00011 0.00017 -0.00032 D74 -0.00156 -0.00002 -0.00031 0.00010 -0.00021 -0.00177 D75 -3.14104 0.00001 0.00005 -0.00073 -0.00068 3.14147 D76 3.13841 -0.00001 -0.00037 0.00100 0.00064 3.13904 D77 -0.00107 0.00001 -0.00001 0.00018 0.00016 -0.00091 D78 0.00438 -0.00002 0.00013 -0.00336 -0.00323 0.00116 D79 -3.13782 -0.00000 0.00013 -0.00233 -0.00220 -3.14003 D80 -3.13932 -0.00004 -0.00022 -0.00253 -0.00276 3.14111 D81 0.00167 -0.00003 -0.00023 -0.00150 -0.00173 -0.00007 Item Value Threshold Converged? Maximum Force 0.008955 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.495349 0.001800 NO RMS Displacement 0.133816 0.001200 NO Predicted change in Energy=-7.128267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221049 1.111027 -0.163921 2 7 0 0.658375 1.126774 1.208507 3 6 0 1.427532 0.238155 1.875315 4 6 0 1.458943 0.702939 3.173584 5 7 0 0.697622 1.843794 3.224672 6 7 0 0.210643 2.092372 2.048046 7 6 0 2.132167 0.162659 4.357928 8 6 0 2.896623 -1.007914 4.288159 9 6 0 3.530903 -1.511050 5.416644 10 6 0 3.412671 -0.853413 6.637595 11 6 0 2.654301 0.311255 6.717074 12 6 0 2.018942 0.816643 5.590591 13 1 0 1.428884 1.721663 5.650754 14 1 0 2.555920 0.830025 7.663556 15 1 0 3.906441 -1.245045 7.518845 16 1 0 4.117689 -2.419049 5.342149 17 1 0 2.998232 -1.533382 3.345627 18 1 0 1.867627 -0.618449 1.395848 19 6 0 -0.877102 0.067893 -0.435317 20 6 0 -1.441820 0.011705 -1.818640 21 6 0 -2.463052 -0.911705 -2.073097 22 6 0 -3.021394 -1.009916 -3.337859 23 6 0 -2.563790 -0.189826 -4.367872 24 6 0 -1.547232 0.728431 -4.127452 25 6 0 -0.988086 0.830516 -2.858821 26 1 0 -0.199149 1.552962 -2.693786 27 1 0 -1.190409 1.366357 -4.926755 28 1 0 -3.000359 -0.266712 -5.356556 29 1 0 -3.813871 -1.724315 -3.525112 30 1 0 -2.803747 -1.539794 -1.259956 31 8 0 -1.252413 -0.675922 0.442144 32 1 0 -0.164520 2.107411 -0.381073 33 1 0 1.070393 0.926858 -0.828410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440507 0.000000 3 C 2.525072 1.351250 0.000000 4 C 3.582995 2.163810 1.379316 0.000000 5 N 3.499519 2.140229 2.220722 1.372505 0.000000 6 N 2.419905 1.355607 2.224584 2.180737 1.297455 7 C 4.999889 3.608383 2.581777 1.465539 2.483627 8 C 5.609780 4.364734 3.087513 2.497243 3.754844 9 C 6.998080 5.737416 4.474919 3.771748 4.907871 10 C 7.765700 6.401740 5.273671 4.270674 5.127812 11 C 7.342236 5.915496 4.995291 3.760135 4.286506 12 C 6.036016 4.598911 3.806269 2.483636 2.898016 13 H 5.970107 4.547651 4.056443 2.678632 2.536835 14 H 8.173126 6.734716 5.926829 4.623782 4.917793 15 H 8.840705 7.483035 6.339897 5.354080 6.186870 16 H 7.613281 6.451876 5.129972 4.638794 5.861091 17 H 5.198324 4.137468 2.786981 2.720320 4.088124 18 H 2.852224 2.131475 1.075799 2.252429 3.282705 19 C 1.538740 2.486177 3.267928 4.345637 4.362236 20 C 2.590702 3.849392 4.682923 5.815026 5.776570 21 C 3.865333 4.966651 5.661164 6.746612 6.756404 22 C 5.008565 6.227005 6.966191 8.087409 8.064835 23 C 5.207759 6.573567 7.422345 8.593775 8.509944 24 C 4.356923 5.787559 6.717351 7.895750 7.767699 25 C 2.967015 4.397926 5.347723 6.511078 6.393530 26 H 2.602324 4.018069 5.025087 6.156122 5.993074 27 H 4.974133 6.412242 7.375271 8.548374 8.380834 28 H 6.264111 7.643833 8.494767 9.674135 9.579498 29 H 5.968027 7.108927 7.777416 8.863783 8.868177 30 H 4.168637 5.018982 5.558304 6.546499 6.619679 31 O 2.394075 2.736446 3.173581 4.088211 4.230138 32 H 1.090230 2.040973 3.334672 4.152561 3.716744 33 H 1.094005 2.087763 2.812826 4.027042 4.172194 6 7 8 9 10 6 N 0.000000 7 C 3.570939 0.000000 8 C 4.673797 1.399822 0.000000 9 C 5.946111 2.424591 1.388861 0.000000 10 C 6.324128 2.805170 2.410399 1.391828 0.000000 11 C 5.562703 2.420800 2.774627 2.404234 1.392083 12 C 4.176967 1.399990 2.407418 2.781085 2.414081 13 H 3.821131 2.143945 3.385486 3.863124 3.397100 14 H 6.215127 3.398842 3.858420 3.388191 2.149554 15 H 7.397764 3.888582 3.393124 2.151984 1.083413 16 H 6.816821 3.402382 2.143174 1.083665 2.150917 17 H 4.753995 2.156705 1.083885 2.138538 3.386911 18 H 3.243379 3.074741 3.094509 4.441850 5.469761 19 C 3.383607 5.660378 6.140814 7.494600 8.323283 20 C 4.691595 7.137658 7.560073 8.910448 9.788893 21 C 5.758206 7.976739 8.318711 9.611604 10.507315 22 C 7.005585 9.335913 9.652932 10.946463 11.871452 23 C 7.353224 9.915434 10.267047 11.602916 12.541082 24 C 6.564087 9.266054 9.673948 11.040494 11.957805 25 C 5.206397 7.890720 8.339671 9.715323 10.601141 26 H 4.789975 7.556100 8.055399 9.438249 10.291286 27 H 7.151076 9.934472 10.356430 11.728434 12.643177 28 H 8.408563 10.995380 11.328915 12.659684 13.613626 29 H 7.862817 10.052778 10.324300 11.573512 12.500480 30 H 5.763857 7.669564 7.972371 9.203565 10.074040 31 O 3.518935 5.243277 5.667147 6.951489 7.757456 32 H 2.457965 5.613819 6.393558 7.769359 8.415728 33 H 3.220495 5.348781 5.766952 7.141302 8.024765 11 12 13 14 15 11 C 0.000000 12 C 1.388547 0.000000 13 H 2.151264 1.082058 0.000000 14 H 1.083804 2.141428 2.473177 0.000000 15 H 2.152385 3.395787 4.292949 2.480073 0.000000 16 H 3.389171 3.864733 4.946757 4.287719 2.482118 17 H 3.858448 3.394331 4.286231 4.942251 4.280622 18 H 5.458814 4.436018 4.875740 6.469621 6.483863 19 C 7.980397 6.727501 6.715116 8.829397 9.374155 20 C 9.472399 8.217146 8.182710 10.322966 10.833832 21 C 10.244512 9.044753 9.040999 11.091714 11.518979 22 C 11.621561 10.414342 10.395271 12.470885 12.880924 23 C 12.261956 11.008424 10.952995 13.115136 13.574660 24 C 11.637468 10.352088 10.269230 12.484954 13.010510 25 C 10.258380 8.968554 8.890936 11.103171 11.660201 26 H 9.912028 8.607729 8.503546 10.741862 11.357048 27 H 12.307469 11.009845 10.902781 13.146809 13.700009 28 H 13.344727 12.091611 12.030490 14.198535 14.643666 29 H 12.283451 11.116394 11.115654 13.125746 13.483393 30 H 9.841223 8.702937 8.735569 10.675727 11.053544 31 O 7.457323 6.279810 6.329880 8.301811 8.775953 32 H 7.845739 6.488016 6.250654 8.587699 9.498441 33 H 7.734472 6.489642 6.537567 8.621465 9.079482 16 17 18 19 20 16 H 0.000000 17 H 2.454320 0.000000 18 H 4.886537 2.432491 0.000000 19 C 8.031933 5.646047 3.370129 0.000000 20 C 9.385819 6.983625 4.656443 1.495207 0.000000 21 C 10.028166 7.718463 5.556469 2.481365 1.400125 22 C 11.326726 9.009934 6.816432 3.766220 2.418014 23 C 11.995670 9.604130 7.282969 4.286761 2.792493 24 C 11.474812 9.034598 6.631907 3.810150 2.419798 25 C 10.192375 7.744283 5.325110 2.543085 1.399394 26 H 9.949282 7.498219 5.070670 2.786707 2.164622 27 H 12.163700 9.715221 7.298380 4.685850 3.399805 28 H 13.029253 10.644977 8.331623 5.370174 3.876004 29 H 11.917241 9.677204 7.597249 4.624224 3.398888 30 H 9.605579 7.407726 5.451963 2.641334 2.138719 31 O 7.475729 5.218566 3.263050 1.209983 2.370622 32 H 8.460581 6.094807 3.836324 2.161099 2.844306 33 H 7.652248 5.214588 2.823274 2.164504 2.851188 21 22 23 24 25 21 C 0.000000 22 C 1.386007 0.000000 23 C 2.407748 1.393870 0.000000 24 C 2.783729 2.412148 1.390823 0.000000 25 C 2.414171 2.784064 2.408564 1.390141 0.000000 26 H 3.403689 3.866296 3.381035 2.133677 1.082398 27 H 3.866854 3.394668 2.149473 1.083124 2.145790 28 H 3.389073 2.151262 1.083513 2.147692 3.389961 29 H 2.143221 1.083258 2.151186 3.393586 3.867321 30 H 1.082481 2.155417 3.396930 3.866032 3.386940 31 O 2.801371 4.186798 5.009217 4.789607 3.638076 32 H 4.154667 5.159655 5.189255 4.224788 2.906537 33 H 4.173103 5.176017 5.194426 4.216043 2.892954 26 27 28 29 30 26 H 0.000000 27 H 2.450218 0.000000 28 H 4.271807 2.475391 0.000000 29 H 4.949531 4.289453 2.478022 0.000000 30 H 4.290098 4.949140 4.294359 2.487033 0.000000 31 O 3.988904 5.744548 6.070230 4.837284 2.459686 32 H 2.378499 4.718563 6.199506 6.155068 4.586944 33 H 2.341660 4.701151 6.204815 6.177131 4.612977 31 32 33 31 O 0.000000 32 H 3.099700 0.000000 33 H 3.094937 1.766020 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321209 0.909079 0.571363 2 7 0 -0.092150 0.937298 0.294452 3 6 0 -1.054230 0.056027 0.646078 4 6 0 -2.203499 0.531731 0.049926 5 7 0 -1.872378 1.671257 -0.639719 6 7 0 -0.604543 1.908879 -0.499999 7 6 0 -3.570163 0.002901 0.069165 8 6 0 -3.886668 -1.166490 0.770486 9 6 0 -5.185316 -1.658732 0.782537 10 6 0 -6.193186 -0.991167 0.092797 11 6 0 -5.888171 0.172416 -0.607872 12 6 0 -4.590740 0.666924 -0.621828 13 1 0 -4.351960 1.571085 -1.166187 14 1 0 -6.666161 0.698867 -1.148438 15 1 0 -7.206563 -1.374295 0.100852 16 1 0 -5.409983 -2.565999 1.330916 17 1 0 -3.113752 -1.699599 1.311967 18 1 0 -0.852884 -0.803567 1.260815 19 6 0 2.078691 -0.138760 -0.262888 20 6 0 3.562552 -0.207797 -0.092495 21 6 0 4.269184 -1.135603 -0.867219 22 6 0 5.645693 -1.245654 -0.748366 23 6 0 6.335346 -0.433187 0.150049 24 6 0 5.643225 0.489338 0.927419 25 6 0 4.262970 0.603298 0.807418 26 1 0 3.744799 1.328875 1.421114 27 1 0 6.177592 1.121353 1.626109 28 1 0 7.411434 -0.519329 0.242866 29 1 0 6.185112 -1.963378 -1.354459 30 1 0 3.715010 -1.757628 -1.558407 31 8 0 1.483813 -0.876048 -1.015606 32 1 0 1.705468 1.902740 0.339881 33 1 0 1.493505 0.721268 1.635266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3193536 0.1177616 0.1136716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.9989805583 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.09D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.44D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999608 -0.027871 -0.000356 -0.002627 Ang= -3.21 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) = -857.219711117 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0041 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 -0.000710061 -0.000075635 0.000390479 2 7 -0.001105625 0.000190411 0.001591702 3 6 -0.000509930 0.002172405 0.000763222 4 6 -0.000934054 0.001255332 0.001788281 5 7 0.000748046 -0.003402754 -0.004140528 6 7 0.002018879 -0.000883653 -0.000568584 7 6 0.000412279 0.000016222 -0.000120147 8 6 0.000043312 0.000143963 0.000203983 9 6 -0.000181388 0.000235891 -0.000008346 10 6 -0.000113134 0.000172091 -0.000132903 11 6 0.000063985 -0.000169238 0.000182968 12 6 0.000193829 -0.000168996 -0.000215184 13 1 0.000022526 -0.000089453 0.000042746 14 1 0.000031189 -0.000053516 -0.000011911 15 1 0.000028320 -0.000045352 -0.000024884 16 1 0.000006628 -0.000004889 0.000062567 17 1 0.000016232 -0.000105286 0.000118173 18 1 -0.000397303 0.000103840 0.000097227 19 6 -0.000371103 -0.000492821 -0.001173248 20 6 0.000115672 -0.000594608 0.000479029 21 6 -0.000009298 0.000252747 0.000159938 22 6 0.000148457 0.000143571 -0.000117767 23 6 0.000003537 -0.000048318 0.000185163 24 6 -0.000015144 -0.000068538 0.000188268 25 6 -0.000371895 -0.000038193 0.000007912 26 1 -0.000079697 0.000113751 0.000024374 27 1 0.000005890 -0.000007644 0.000015764 28 1 0.000011249 0.000001851 -0.000001380 29 1 0.000027452 -0.000007666 0.000022785 30 1 -0.000001171 0.000064000 -0.000121987 31 8 0.000733186 0.000522669 -0.000547561 32 1 0.000246400 0.000556590 -0.000286937 33 1 -0.000077263 0.000311223 0.001146790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140528 RMS 0.000756553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304063 RMS 0.000525025 Search for a local minimum. Step number 16 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -4.73D-04 DEPred=-7.13D-04 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 3.3185D+00 1.1551D+00 Trust test= 6.63D-01 RLast= 3.85D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00236 0.00241 0.00476 0.00940 Eigenvalues --- 0.01180 0.01283 0.01305 0.01594 0.01752 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.03441 0.04263 0.05080 0.05218 0.05943 Eigenvalues --- 0.09210 0.12919 0.15566 0.15933 0.15986 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16019 0.18084 0.20692 Eigenvalues --- 0.21983 0.21999 0.22004 0.22041 0.23369 Eigenvalues --- 0.23518 0.23878 0.24402 0.24769 0.25062 Eigenvalues --- 0.25675 0.26335 0.26670 0.28789 0.29273 Eigenvalues --- 0.29851 0.34679 0.34783 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34847 0.34860 0.34923 0.37452 Eigenvalues --- 0.38201 0.38243 0.38323 0.38506 0.38614 Eigenvalues --- 0.40520 0.41241 0.41753 0.41781 0.41788 Eigenvalues --- 0.41790 0.41790 0.41792 0.42000 0.43339 Eigenvalues --- 0.44118 0.52264 0.73592 RFO step: Lambda=-3.42125749D-04 EMin= 1.27148320D-03 Quartic linear search produced a step of -0.19597. Iteration 1 RMS(Cart)= 0.08932113 RMS(Int)= 0.00227057 Iteration 2 RMS(Cart)= 0.00400660 RMS(Int)= 0.00002021 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00001999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72216 -0.00026 -0.00089 -0.00051 -0.00140 2.72076 R2 2.90780 0.00012 0.00063 0.00041 0.00104 2.90883 R3 2.06024 0.00048 -0.00058 0.00083 0.00025 2.06049 R4 2.06737 -0.00081 -0.00058 -0.00113 -0.00171 2.06566 R5 2.55349 -0.00033 -0.00051 -0.00168 -0.00219 2.55130 R6 2.56173 -0.00330 -0.00177 -0.00487 -0.00663 2.55509 R7 2.60653 -0.00070 -0.00009 -0.00023 -0.00033 2.60620 R8 2.03297 -0.00029 0.00012 -0.00122 -0.00109 2.03187 R9 2.59366 -0.00291 -0.00043 -0.00748 -0.00791 2.58575 R10 2.76947 0.00034 0.00019 0.00090 0.00109 2.77056 R11 2.45184 -0.00183 -0.00003 -0.00481 -0.00483 2.44700 R12 2.64528 -0.00009 0.00002 -0.00035 -0.00033 2.64495 R13 2.64560 -0.00007 0.00008 -0.00041 -0.00033 2.64527 R14 2.62457 -0.00015 0.00002 -0.00043 -0.00041 2.62415 R15 2.04825 -0.00005 0.00007 -0.00033 -0.00025 2.04799 R16 2.63017 -0.00026 -0.00004 -0.00059 -0.00062 2.62955 R17 2.04783 0.00000 0.00002 0.00001 0.00003 2.04786 R18 2.63066 -0.00037 0.00002 -0.00098 -0.00096 2.62969 R19 2.04735 0.00001 0.00000 0.00006 0.00006 2.04741 R20 2.62397 0.00008 -0.00005 0.00038 0.00033 2.62430 R21 2.04809 -0.00004 0.00001 -0.00011 -0.00009 2.04800 R22 2.04479 -0.00008 0.00000 -0.00018 -0.00018 2.04461 R23 2.82553 -0.00071 -0.00173 -0.00106 -0.00279 2.82275 R24 2.28654 -0.00095 0.00002 -0.00043 -0.00041 2.28612 R25 2.64585 -0.00026 0.00022 -0.00104 -0.00082 2.64503 R26 2.64447 -0.00023 -0.00008 -0.00032 -0.00040 2.64407 R27 2.61917 -0.00010 -0.00016 -0.00004 -0.00019 2.61898 R28 2.04559 -0.00013 -0.00001 -0.00035 -0.00036 2.04523 R29 2.63403 -0.00025 0.00018 -0.00085 -0.00067 2.63336 R30 2.04706 -0.00002 0.00000 -0.00003 -0.00003 2.04703 R31 2.62827 -0.00016 -0.00004 -0.00034 -0.00037 2.62790 R32 2.04754 -0.00000 0.00002 -0.00001 0.00001 2.04755 R33 2.62699 -0.00024 -0.00004 -0.00059 -0.00063 2.62636 R34 2.04681 -0.00001 0.00000 -0.00005 -0.00004 2.04677 R35 2.04544 0.00002 0.00012 -0.00013 -0.00001 2.04543 A1 1.97373 0.00056 -0.00677 0.00330 -0.00345 1.97028 A2 1.86204 -0.00027 0.00377 -0.00925 -0.00552 1.85652 A3 1.92285 -0.00075 -0.00119 -0.00229 -0.00341 1.91944 A4 1.90926 0.00041 0.00357 0.00313 0.00665 1.91590 A5 1.91008 0.00007 0.00025 0.00502 0.00535 1.91543 A6 1.88330 -0.00004 0.00069 -0.00035 0.00031 1.88361 A7 2.25981 0.00106 0.00387 0.00497 0.00885 2.26866 A8 2.09157 -0.00074 -0.00547 -0.00140 -0.00687 2.08470 A9 1.92924 -0.00029 0.00117 -0.00254 -0.00136 1.92788 A10 1.82952 0.00068 -0.00042 0.00303 0.00259 1.83211 A11 2.13715 -0.00045 0.00035 -0.00243 -0.00208 2.13507 A12 2.31650 -0.00023 0.00008 -0.00063 -0.00055 2.31595 A13 1.87811 -0.00204 -0.00066 -0.00532 -0.00594 1.87217 A14 2.27428 0.00093 0.00018 0.00154 0.00176 2.27604 A15 2.13077 0.00111 0.00040 0.00374 0.00419 2.13496 A16 1.91101 0.00225 0.00076 0.00553 0.00631 1.91732 A17 1.87675 -0.00059 -0.00106 -0.00050 -0.00152 1.87522 A18 2.11632 0.00031 -0.00012 0.00140 0.00128 2.11760 A19 2.09691 -0.00003 0.00027 -0.00073 -0.00046 2.09645 A20 2.06995 -0.00028 -0.00015 -0.00067 -0.00082 2.06913 A21 2.10813 0.00004 0.00016 -0.00029 -0.00013 2.10799 A22 2.09433 0.00012 -0.00016 0.00110 0.00094 2.09527 A23 2.08073 -0.00016 -0.00000 -0.00081 -0.00081 2.07992 A24 2.09764 0.00016 -0.00005 0.00079 0.00073 2.09837 A25 2.08860 -0.00002 0.00003 -0.00002 0.00001 2.08862 A26 2.09694 -0.00014 0.00002 -0.00077 -0.00075 2.09620 A27 2.08480 -0.00003 -0.00007 -0.00006 -0.00013 2.08467 A28 2.09905 -0.00004 0.00000 -0.00028 -0.00027 2.09877 A29 2.09933 0.00008 0.00006 0.00034 0.00041 2.09974 A30 2.10304 -0.00010 0.00012 -0.00077 -0.00065 2.10238 A31 2.09413 -0.00000 0.00001 -0.00007 -0.00007 2.09406 A32 2.08602 0.00010 -0.00012 0.00084 0.00072 2.08674 A33 2.10282 0.00021 -0.00001 0.00101 0.00100 2.10382 A34 2.07575 -0.00006 -0.00002 -0.00011 -0.00014 2.07561 A35 2.10462 -0.00015 0.00003 -0.00090 -0.00087 2.10376 A36 2.04676 0.00116 0.00232 0.00519 0.00752 2.05428 A37 2.10621 -0.00098 -0.00398 -0.00381 -0.00778 2.09843 A38 2.13019 -0.00018 0.00161 -0.00138 0.00023 2.13042 A39 2.05828 -0.00000 0.00065 0.00071 0.00134 2.05962 A40 2.14509 0.00002 -0.00084 -0.00059 -0.00145 2.14364 A41 2.07979 -0.00001 0.00020 -0.00006 0.00013 2.07992 A42 2.10180 -0.00001 -0.00021 0.00001 -0.00020 2.10160 A43 2.06658 0.00005 -0.00003 0.00073 0.00069 2.06727 A44 2.11480 -0.00004 0.00024 -0.00073 -0.00049 2.11431 A45 2.09483 0.00002 0.00002 0.00009 0.00011 2.09494 A46 2.09344 -0.00003 -0.00002 -0.00004 -0.00006 2.09338 A47 2.09491 0.00002 0.00001 -0.00006 -0.00005 2.09486 A48 2.09516 -0.00004 0.00012 -0.00009 0.00003 2.09519 A49 2.09469 0.00003 -0.00004 -0.00001 -0.00005 2.09464 A50 2.09333 0.00001 -0.00008 0.00010 0.00002 2.09335 A51 2.09465 0.00001 -0.00010 -0.00004 -0.00014 2.09451 A52 2.09679 0.00001 0.00006 -0.00005 0.00001 2.09680 A53 2.09174 -0.00001 0.00004 0.00009 0.00013 2.09187 A54 2.10012 0.00004 -0.00003 0.00010 0.00008 2.10020 A55 2.11009 -0.00000 -0.00024 -0.00018 -0.00043 2.10966 A56 2.07297 -0.00003 0.00027 0.00008 0.00035 2.07332 D1 1.28256 -0.00035 0.00106 -0.07277 -0.07177 1.21079 D2 -1.77434 -0.00077 0.00712 -0.08957 -0.08247 -1.85681 D3 -2.90092 0.00031 0.00387 -0.07312 -0.06926 -2.97018 D4 0.32536 -0.00011 0.00993 -0.08992 -0.07996 0.24540 D5 -0.86106 -0.00028 0.00620 -0.07995 -0.07373 -0.93480 D6 2.36522 -0.00070 0.01227 -0.09674 -0.08443 2.28079 D7 3.09696 -0.00003 -0.02351 -0.00226 -0.02574 3.07123 D8 -0.05277 -0.00004 -0.02677 -0.00269 -0.02944 -0.08222 D9 1.02442 -0.00033 -0.02629 0.00518 -0.02110 1.00332 D10 -2.12532 -0.00033 -0.02954 0.00474 -0.02480 -2.15012 D11 -1.03552 -0.00056 -0.02942 0.00082 -0.02862 -1.06414 D12 2.09793 -0.00056 -0.03268 0.00038 -0.03232 2.06561 D13 -3.07840 -0.00023 0.00408 -0.01111 -0.00712 -3.08552 D14 0.05798 -0.00028 0.00502 -0.01688 -0.01193 0.04605 D15 -0.01524 0.00013 -0.00190 0.00445 0.00255 -0.01269 D16 3.12113 0.00008 -0.00097 -0.00131 -0.00226 3.11887 D17 3.08895 0.00017 0.00081 0.00135 0.00202 3.09098 D18 0.01714 -0.00025 0.00553 -0.01283 -0.00727 0.00988 D19 0.00790 0.00000 -0.00225 0.00507 0.00279 0.01069 D20 -3.14125 0.00013 0.00570 -0.00179 0.00392 -3.13734 D21 -3.12770 0.00006 -0.00333 0.01169 0.00833 -3.11937 D22 0.00633 0.00019 0.00463 0.00484 0.00945 0.01579 D23 0.00232 -0.00015 0.00581 -0.01327 -0.00744 -0.00513 D24 -3.13247 -0.00027 -0.00136 -0.00709 -0.00845 -3.14092 D25 0.00025 -0.00011 -0.00037 -0.01582 -0.01620 -0.01595 D26 -3.14100 -0.00009 -0.00002 -0.01560 -0.01562 3.12656 D27 3.13334 0.00003 0.00860 -0.02357 -0.01496 3.11838 D28 -0.00792 0.00005 0.00895 -0.02334 -0.01438 -0.02230 D29 -0.01164 0.00023 -0.00688 0.01580 0.00893 -0.00271 D30 3.14118 0.00002 0.00054 -0.00025 0.00029 3.14147 D31 -0.00136 -0.00002 0.00068 -0.00231 -0.00163 -0.00299 D32 -0.00074 0.00000 0.00019 -0.00047 -0.00028 -0.00103 D33 3.13990 -0.00004 0.00033 -0.00253 -0.00220 3.13770 D34 -3.14111 -0.00003 -0.00055 -0.00011 -0.00066 3.14142 D35 0.00024 0.00001 -0.00034 0.00087 0.00053 0.00077 D36 0.00081 -0.00001 -0.00020 0.00011 -0.00009 0.00072 D37 -3.14103 0.00003 0.00001 0.00109 0.00110 -3.13993 D38 0.00041 -0.00000 -0.00011 0.00014 0.00004 0.00044 D39 3.14089 -0.00001 0.00002 -0.00060 -0.00058 3.14031 D40 -3.14024 0.00004 -0.00025 0.00219 0.00194 -3.13831 D41 0.00024 0.00003 -0.00013 0.00145 0.00132 0.00156 D42 -0.00012 0.00001 0.00003 0.00055 0.00059 0.00047 D43 3.14099 -0.00000 0.00010 -0.00039 -0.00029 3.14070 D44 -3.14060 0.00002 -0.00009 0.00130 0.00121 -3.13939 D45 0.00051 0.00001 -0.00002 0.00035 0.00033 0.00085 D46 0.00019 -0.00002 -0.00005 -0.00092 -0.00097 -0.00078 D47 3.14097 -0.00001 0.00002 -0.00075 -0.00072 3.14025 D48 -3.14092 -0.00001 -0.00012 0.00003 -0.00009 -3.14101 D49 -0.00014 0.00000 -0.00005 0.00020 0.00016 0.00001 D50 -0.00054 0.00002 0.00013 0.00059 0.00072 0.00018 D51 3.14130 -0.00001 -0.00008 -0.00041 -0.00049 3.14081 D52 -3.14132 0.00001 0.00006 0.00042 0.00048 -3.14085 D53 0.00052 -0.00002 -0.00015 -0.00058 -0.00073 -0.00022 D54 -3.11683 -0.00008 -0.00269 -0.04910 -0.05178 3.11458 D55 0.03248 -0.00025 -0.00386 -0.05832 -0.06217 -0.02969 D56 0.03303 -0.00008 0.00070 -0.04865 -0.04796 -0.01493 D57 -3.10085 -0.00024 -0.00048 -0.05786 -0.05835 3.12398 D58 -3.13872 -0.00004 -0.00000 -0.00438 -0.00438 3.14008 D59 0.00605 -0.00008 -0.00064 -0.00476 -0.00541 0.00064 D60 -0.00454 0.00012 0.00113 0.00448 0.00561 0.00107 D61 3.14022 0.00008 0.00049 0.00410 0.00459 -3.13838 D62 3.13576 0.00007 -0.00002 0.00591 0.00589 -3.14154 D63 -0.00625 0.00002 0.00019 0.00300 0.00318 -0.00307 D64 0.00197 -0.00010 -0.00121 -0.00342 -0.00462 -0.00265 D65 -3.14004 -0.00015 -0.00100 -0.00633 -0.00733 3.13582 D66 0.00397 -0.00006 -0.00047 -0.00232 -0.00279 0.00118 D67 -3.13731 -0.00005 -0.00039 -0.00171 -0.00210 -3.13941 D68 -3.14088 -0.00002 0.00019 -0.00193 -0.00174 3.14056 D69 0.00103 -0.00001 0.00026 -0.00131 -0.00105 -0.00002 D70 -0.00079 -0.00002 -0.00012 -0.00095 -0.00107 -0.00187 D71 3.14159 0.00001 0.00004 0.00055 0.00059 -3.14101 D72 3.14048 -0.00003 -0.00020 -0.00156 -0.00176 3.13872 D73 -0.00032 0.00000 -0.00003 -0.00007 -0.00010 -0.00042 D74 -0.00177 0.00004 0.00004 0.00201 0.00205 0.00029 D75 3.14147 0.00005 0.00013 0.00262 0.00275 -3.13896 D76 3.13904 0.00001 -0.00012 0.00052 0.00039 3.13943 D77 -0.00091 0.00002 -0.00003 0.00113 0.00109 0.00018 D78 0.00116 0.00002 0.00063 0.00020 0.00083 0.00199 D79 -3.14003 0.00007 0.00043 0.00305 0.00348 -3.13655 D80 3.14111 0.00002 0.00054 -0.00041 0.00013 3.14124 D81 -0.00007 0.00006 0.00034 0.00244 0.00278 0.00271 Item Value Threshold Converged? Maximum Force 0.003304 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.352087 0.001800 NO RMS Displacement 0.090433 0.001200 NO Predicted change in Energy=-2.111086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257018 1.112407 -0.184369 2 7 0 0.695130 1.124134 1.187071 3 6 0 1.421398 0.216406 1.873588 4 6 0 1.478410 0.706195 3.161567 5 7 0 0.770399 1.876909 3.182617 6 7 0 0.299418 2.127307 2.002684 7 6 0 2.130974 0.163089 4.356849 8 6 0 2.827041 -1.050582 4.318033 9 6 0 3.441065 -1.554356 5.457118 10 6 0 3.371080 -0.855091 6.658117 11 6 0 2.680512 0.352032 6.707579 12 6 0 2.065783 0.858483 5.569967 13 1 0 1.527921 1.796548 5.607154 14 1 0 2.619433 0.903257 7.638678 15 1 0 3.849314 -1.248207 7.547277 16 1 0 3.974291 -2.496438 5.406963 17 1 0 2.889747 -1.610873 3.392474 18 1 0 1.814923 -0.672083 1.413342 19 6 0 -0.818412 0.046216 -0.460222 20 6 0 -1.416614 0.001038 -1.828195 21 6 0 -2.371166 -0.987051 -2.095849 22 6 0 -2.959545 -1.073386 -3.347683 23 6 0 -2.601210 -0.174268 -4.350217 24 6 0 -1.654566 0.811963 -4.095168 25 6 0 -1.064819 0.901297 -2.839866 26 1 0 -0.333867 1.679411 -2.661468 27 1 0 -1.376726 1.513102 -4.872548 28 1 0 -3.061780 -0.241676 -5.328655 29 1 0 -3.698930 -1.839832 -3.545882 30 1 0 -2.636712 -1.675310 -1.303929 31 8 0 -1.145808 -0.728018 0.409779 32 1 0 -0.147038 2.104782 -0.386412 33 1 0 1.111350 0.955544 -0.847983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.439766 0.000000 3 C 2.528593 1.350089 0.000000 4 C 3.584982 2.164911 1.379143 0.000000 5 N 3.490647 2.134137 2.212381 1.368319 0.000000 6 N 2.411435 1.352098 2.219695 2.180044 1.294899 7 C 5.003555 3.610089 2.583201 1.466117 2.483378 8 C 5.617398 4.367764 3.091344 2.498496 3.753552 9 C 7.005437 5.740015 4.478431 3.772487 4.907076 10 C 7.770974 6.403935 5.276465 4.271495 5.128983 11 C 7.345095 5.917253 4.997122 3.760941 4.289422 12 C 6.037258 4.599895 3.806667 2.483664 2.900802 13 H 5.968666 4.547836 4.055578 2.678099 2.541393 14 H 8.174644 6.736094 5.928180 4.624423 4.921728 15 H 8.846210 7.485259 6.342761 5.354934 6.188403 16 H 7.622655 6.455147 5.134347 4.639836 5.859932 17 H 5.209734 4.142513 2.793209 2.722865 4.086601 18 H 2.857298 2.128739 1.075221 2.251484 3.273946 19 C 1.539289 2.483202 3.239194 4.339162 4.375618 20 C 2.595834 3.848718 4.669463 5.811724 5.780152 21 C 3.868959 4.963551 5.620345 6.732515 6.777456 22 C 5.013036 6.224929 6.936706 8.076676 8.078462 23 C 5.213377 6.573679 7.420899 8.593336 8.504038 24 C 4.363345 5.789695 6.741089 7.904868 7.744722 25 C 2.973800 4.400375 5.372801 6.520988 6.371040 26 H 2.608958 4.022240 5.078195 6.175697 5.950776 27 H 4.980833 6.415829 7.417632 8.564456 8.344350 28 H 6.269900 7.644245 8.495941 9.674485 9.571611 29 H 5.972019 7.105892 7.734114 8.847428 8.891668 30 H 4.171146 5.014293 5.490305 6.522764 6.660012 31 O 2.389163 2.724647 3.102453 4.063967 4.259827 32 H 1.090362 2.036361 3.336698 4.145635 3.692098 33 H 1.093102 2.084012 2.837146 4.034030 4.148602 6 7 8 9 10 6 N 0.000000 7 C 3.571392 0.000000 8 C 4.674259 1.399648 0.000000 9 C 5.946234 2.424160 1.388643 0.000000 10 C 6.324781 2.805421 2.410433 1.391499 0.000000 11 C 5.563923 2.421492 2.774657 2.403416 1.391573 12 C 4.177974 1.399814 2.406529 2.779556 2.413339 13 H 3.822411 2.143624 3.384626 3.861501 3.396019 14 H 6.216526 3.399536 3.858402 3.387351 2.149013 15 H 7.398538 3.888866 3.392950 2.151547 1.083445 16 H 6.817098 3.402006 2.143000 1.083681 2.150180 17 H 4.755556 2.157011 1.083752 2.137732 3.386342 18 H 3.237385 3.075976 3.099173 4.446894 5.473827 19 C 3.412680 5.649487 6.109339 7.464576 8.308727 20 C 4.705467 7.132069 7.542588 8.893373 9.781230 21 C 5.799071 7.951692 8.256106 9.547313 10.470087 22 C 7.035034 9.316762 9.604598 10.896039 11.842318 23 C 7.353247 9.915662 10.265106 11.601619 12.542535 24 C 6.536970 9.283746 9.712664 11.082017 11.986214 25 C 5.178275 7.908903 8.378062 9.755674 10.628912 26 H 4.728210 7.591537 8.133734 9.519391 10.344321 27 H 7.103205 9.965352 10.426452 11.803491 12.692763 28 H 8.405846 10.997158 11.330981 12.662662 13.617659 29 H 7.906425 10.022605 10.249506 11.494130 12.452965 30 H 5.832190 7.625939 7.864435 9.092071 10.008021 31 O 3.574759 5.206796 5.582296 6.870070 7.711040 32 H 2.430558 5.608746 6.397911 7.772427 8.412098 33 H 3.187250 5.362638 5.801367 7.175059 8.045266 11 12 13 14 15 11 C 0.000000 12 C 1.388721 0.000000 13 H 2.150820 1.081962 0.000000 14 H 1.083755 2.141985 2.473147 0.000000 15 H 2.152198 3.395421 4.292257 2.479871 0.000000 16 H 3.388104 3.863220 4.945152 4.286504 2.480855 17 H 3.858328 3.393835 4.286011 4.942081 4.279565 18 H 5.461409 4.436563 4.874891 6.471764 6.488129 19 C 7.982065 6.733612 6.736615 8.839993 9.358591 20 C 9.474654 8.221624 8.196252 10.330796 10.825437 21 C 10.237819 9.047500 9.071249 11.101368 11.478347 22 C 11.616813 10.416839 10.419356 12.479273 12.848785 23 C 12.265742 11.011696 10.958242 13.120586 13.576191 24 C 11.649196 10.356544 10.258298 12.488336 13.041607 25 C 10.270487 8.973728 8.881212 11.107367 11.690244 26 H 9.931135 8.613290 8.476443 10.743249 11.414395 27 H 12.325120 11.014786 10.878486 13.148078 13.754576 28 H 13.349056 12.094718 12.033770 14.203477 14.648069 29 H 12.273345 11.118072 11.149946 13.135472 13.430718 30 H 9.826863 8.705401 8.784135 10.688605 10.981566 31 O 7.447785 6.281627 6.366707 8.312344 8.727297 32 H 7.835297 6.475206 6.230837 8.573161 9.495092 33 H 7.740349 6.489256 6.523006 8.619771 9.101282 16 17 18 19 20 16 H 0.000000 17 H 2.453288 0.000000 18 H 4.892867 2.439988 0.000000 19 C 7.991179 5.598184 3.310687 0.000000 20 C 9.361984 6.956895 4.626390 1.493732 0.000000 21 C 9.941593 7.628110 5.471469 2.480718 1.399689 22 C 11.258197 8.940517 6.754550 3.765022 2.417409 23 C 11.993008 9.600193 7.277957 4.284745 2.791880 24 C 11.529095 9.087668 6.677083 3.807671 2.419378 25 C 10.244385 7.796901 5.371984 2.540588 1.399180 26 H 10.054726 7.607094 5.172127 2.783450 2.164167 27 H 12.262876 9.811860 7.380655 4.683171 3.399414 28 H 13.032410 10.646758 8.331986 5.368167 3.875397 29 H 11.809440 9.570991 7.507337 4.623403 3.398267 30 H 9.455986 7.252731 5.311034 2.642292 2.138606 31 O 7.369841 5.095253 3.126690 1.209764 2.369259 32 H 8.468752 6.108039 3.846996 2.166537 2.848912 33 H 7.696554 5.265992 2.873634 2.168229 2.874456 21 22 23 24 25 21 C 0.000000 22 C 1.385905 0.000000 23 C 2.407428 1.393517 0.000000 24 C 2.783387 2.411689 1.390625 0.000000 25 C 2.413704 2.783386 2.408007 1.389808 0.000000 26 H 3.403018 3.865613 3.380657 2.133591 1.082394 27 H 3.866489 3.394178 2.149281 1.083102 2.145550 28 H 3.388740 2.150916 1.083517 2.147532 3.389441 29 H 2.143078 1.083242 2.150824 3.393104 3.866625 30 H 1.082290 2.154870 3.396212 3.865508 3.386570 31 O 2.801210 4.186579 5.008233 4.787998 3.636127 32 H 4.174728 5.174946 5.189294 4.207005 2.882730 33 H 4.178369 5.190110 5.227353 4.267918 2.950636 26 27 28 29 30 26 H 0.000000 27 H 2.450324 0.000000 28 H 4.271530 2.475214 0.000000 29 H 4.948829 4.288921 2.477567 0.000000 30 H 4.289540 4.948594 4.293531 2.486308 0.000000 31 O 3.985915 5.742728 6.069357 4.837543 2.461088 32 H 2.322009 4.689097 6.198979 6.177229 4.618377 33 H 2.429272 4.764296 6.238972 6.183169 4.601874 31 32 33 31 O 0.000000 32 H 3.107445 0.000000 33 H 3.084008 1.765598 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323876 0.932171 0.563843 2 7 0 -0.089456 0.946536 0.289597 3 6 0 -1.048024 0.058281 0.628554 4 6 0 -2.201183 0.537959 0.043601 5 7 0 -1.869900 1.683197 -0.627949 6 7 0 -0.606562 1.927898 -0.483512 7 6 0 -3.567621 0.006889 0.061180 8 6 0 -3.877956 -1.181529 0.732275 9 6 0 -5.176263 -1.674116 0.741657 10 6 0 -6.190376 -0.988701 0.079804 11 6 0 -5.892077 0.193265 -0.591349 12 6 0 -4.594702 0.688489 -0.602149 13 1 0 -4.361211 1.606974 -1.124174 14 1 0 -6.674939 0.733510 -1.110761 15 1 0 -7.203310 -1.373122 0.086188 16 1 0 -5.396186 -2.596658 1.265980 17 1 0 -3.100814 -1.730829 1.250771 18 1 0 -0.840667 -0.811794 1.225271 19 6 0 2.072660 -0.168077 -0.209581 20 6 0 3.559467 -0.221451 -0.076188 21 6 0 4.243739 -1.239534 -0.750286 22 6 0 5.623583 -1.334759 -0.662566 23 6 0 6.338996 -0.414639 0.101275 24 6 0 5.669562 0.601429 0.774551 25 6 0 4.286045 0.699667 0.686264 26 1 0 3.785548 1.500977 1.214451 27 1 0 6.224347 1.318850 1.366693 28 1 0 7.417819 -0.489020 0.169229 29 1 0 6.145598 -2.124521 -1.189054 30 1 0 3.670409 -1.943790 -1.339072 31 8 0 1.459758 -0.961110 -0.887059 32 1 0 1.703533 1.911754 0.272008 33 1 0 1.494887 0.811076 1.636673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3241071 0.1183663 0.1132807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1332.7191455901 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.02D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.87D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999884 0.015253 -0.000481 0.000309 Ang= 1.75 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) = -857.219940614 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0040 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 -0.000625149 -0.000206915 -0.000037939 2 7 -0.000706103 -0.000014317 0.000644326 3 6 0.000873863 -0.000131649 -0.000420068 4 6 -0.000582575 -0.000365349 0.000194380 5 7 0.000744673 0.000925882 0.000754987 6 7 -0.000208388 0.000130301 0.000082295 7 6 0.000000983 0.000133075 -0.000115937 8 6 -0.000011271 0.000031176 -0.000035203 9 6 0.000043388 -0.000029057 -0.000050214 10 6 0.000015617 -0.000031503 0.000088276 11 6 -0.000049398 0.000059223 0.000005061 12 6 0.000017882 0.000028738 0.000021011 13 1 -0.000017301 0.000013296 -0.000013431 14 1 -0.000011103 0.000021584 -0.000028157 15 1 0.000018002 -0.000023116 -0.000019058 16 1 0.000003865 -0.000003656 -0.000001410 17 1 -0.000036247 -0.000049970 -0.000028298 18 1 -0.000139847 -0.000152705 -0.000030380 19 6 0.000477461 0.000153288 -0.000665887 20 6 0.000059338 0.000402977 0.000422422 21 6 -0.000040849 -0.000145034 0.000097469 22 6 0.000001706 -0.000052122 -0.000014757 23 6 -0.000087602 0.000023023 -0.000035249 24 6 0.000056731 0.000070247 0.000005211 25 6 0.000100155 -0.000109775 -0.000038249 26 1 0.000073712 0.000030464 0.000061547 27 1 -0.000010873 0.000022832 0.000021358 28 1 0.000019684 -0.000002790 -0.000008691 29 1 0.000027752 -0.000023784 0.000026307 30 1 -0.000025262 0.000008612 0.000003524 31 8 -0.000164711 -0.000753992 -0.000266851 32 1 0.000302127 0.000276924 -0.000251102 33 1 -0.000120257 -0.000235908 -0.000367293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925882 RMS 0.000269792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707764 RMS 0.000266272 Search for a local minimum. Step number 17 out of a maximum of 182 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 15 16 17 DE= -2.29D-04 DEPred=-2.11D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.3185D+00 7.0321D-01 Trust test= 1.09D+00 RLast= 2.34D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00118 0.00229 0.00253 0.00451 0.00708 Eigenvalues --- 0.01168 0.01283 0.01316 0.01591 0.01752 Eigenvalues --- 0.01760 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01769 Eigenvalues --- 0.03517 0.04226 0.05054 0.05852 0.05949 Eigenvalues --- 0.09363 0.12920 0.15565 0.15931 0.15985 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16020 0.18092 0.20371 Eigenvalues --- 0.21909 0.21999 0.22003 0.22020 0.23410 Eigenvalues --- 0.23528 0.23717 0.24512 0.24641 0.25065 Eigenvalues --- 0.25442 0.26462 0.27387 0.28652 0.29793 Eigenvalues --- 0.30509 0.34598 0.34786 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34833 0.34880 0.34965 0.37473 Eigenvalues --- 0.38001 0.38224 0.38255 0.38526 0.38547 Eigenvalues --- 0.40040 0.41401 0.41743 0.41781 0.41788 Eigenvalues --- 0.41789 0.41790 0.41793 0.42098 0.43300 Eigenvalues --- 0.44826 0.55788 0.74125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-1.90062670D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75210 -0.75210 Iteration 1 RMS(Cart)= 0.07779976 RMS(Int)= 0.00163558 Iteration 2 RMS(Cart)= 0.00290856 RMS(Int)= 0.00005890 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00005888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72076 0.00099 -0.00105 0.00134 0.00029 2.72105 R2 2.90883 -0.00001 0.00078 -0.00516 -0.00438 2.90446 R3 2.06049 0.00019 0.00019 0.00128 0.00146 2.06195 R4 2.06566 0.00016 -0.00128 0.00165 0.00037 2.06603 R5 2.55130 0.00017 -0.00165 0.00091 -0.00067 2.55063 R6 2.55509 0.00064 -0.00499 0.00469 -0.00024 2.55485 R7 2.60620 0.00042 -0.00025 0.00064 0.00038 2.60658 R8 2.03187 0.00009 -0.00082 0.00036 -0.00046 2.03141 R9 2.58575 0.00029 -0.00595 0.00395 -0.00207 2.58368 R10 2.77056 -0.00021 0.00082 -0.00086 -0.00004 2.77052 R11 2.44700 0.00047 -0.00363 0.00251 -0.00115 2.44586 R12 2.64495 -0.00000 -0.00025 0.00002 -0.00023 2.64473 R13 2.64527 0.00000 -0.00025 -0.00007 -0.00032 2.64495 R14 2.62415 0.00002 -0.00031 0.00015 -0.00016 2.62400 R15 2.04799 0.00005 -0.00019 0.00011 -0.00008 2.04791 R16 2.62955 0.00008 -0.00047 0.00038 -0.00009 2.62946 R17 2.04786 0.00001 0.00002 -0.00003 -0.00000 2.04786 R18 2.62969 0.00011 -0.00072 0.00046 -0.00027 2.62943 R19 2.04741 0.00000 0.00005 -0.00002 0.00002 2.04744 R20 2.62430 -0.00002 0.00025 -0.00009 0.00015 2.62446 R21 2.04800 -0.00001 -0.00007 -0.00002 -0.00008 2.04792 R22 2.04461 0.00002 -0.00014 0.00011 -0.00003 2.04458 R23 2.82275 -0.00057 -0.00210 0.00134 -0.00075 2.82199 R24 2.28612 0.00034 -0.00031 0.00080 0.00049 2.28661 R25 2.64503 0.00008 -0.00062 0.00022 -0.00040 2.64463 R26 2.64407 -0.00006 -0.00030 -0.00011 -0.00041 2.64366 R27 2.61898 0.00002 -0.00015 0.00024 0.00009 2.61907 R28 2.04523 0.00000 -0.00027 0.00012 -0.00015 2.04508 R29 2.63336 0.00011 -0.00050 0.00033 -0.00018 2.63319 R30 2.04703 -0.00001 -0.00002 -0.00002 -0.00004 2.04699 R31 2.62790 0.00011 -0.00028 0.00035 0.00006 2.62796 R32 2.04755 -0.00000 0.00001 -0.00003 -0.00002 2.04753 R33 2.62636 -0.00002 -0.00047 0.00016 -0.00031 2.62605 R34 2.04677 -0.00000 -0.00003 0.00001 -0.00002 2.04674 R35 2.04543 0.00008 -0.00001 0.00016 0.00015 2.04558 A1 1.97028 0.00171 -0.00259 0.00740 0.00480 1.97508 A2 1.85652 -0.00064 -0.00415 0.00168 -0.00247 1.85406 A3 1.91944 -0.00007 -0.00256 0.00578 0.00322 1.92266 A4 1.91590 0.00005 0.00500 -0.00305 0.00194 1.91784 A5 1.91543 -0.00114 0.00402 -0.00711 -0.00311 1.91232 A6 1.88361 0.00005 0.00024 -0.00498 -0.00477 1.87884 A7 2.26866 -0.00023 0.00666 -0.00259 0.00359 2.27225 A8 2.08470 0.00036 -0.00517 0.00475 -0.00090 2.08380 A9 1.92788 -0.00011 -0.00102 0.00041 -0.00084 1.92703 A10 1.83211 -0.00012 0.00195 -0.00180 0.00026 1.83236 A11 2.13507 0.00002 -0.00156 0.00089 -0.00074 2.13433 A12 2.31595 0.00010 -0.00041 0.00092 0.00045 2.31640 A13 1.87217 0.00042 -0.00447 0.00427 -0.00022 1.87195 A14 2.27604 -0.00017 0.00132 -0.00172 -0.00039 2.27565 A15 2.13496 -0.00025 0.00315 -0.00252 0.00063 2.13558 A16 1.91732 -0.00047 0.00474 -0.00435 0.00036 1.91768 A17 1.87522 0.00027 -0.00115 0.00153 0.00051 1.87573 A18 2.11760 -0.00004 0.00096 -0.00076 0.00020 2.11780 A19 2.09645 -0.00002 -0.00034 0.00003 -0.00032 2.09614 A20 2.06913 0.00006 -0.00062 0.00073 0.00012 2.06924 A21 2.10799 -0.00002 -0.00010 -0.00021 -0.00031 2.10769 A22 2.09527 0.00001 0.00071 -0.00030 0.00040 2.09567 A23 2.07992 0.00001 -0.00061 0.00051 -0.00010 2.07981 A24 2.09837 -0.00001 0.00055 -0.00028 0.00027 2.09865 A25 2.08862 0.00000 0.00001 -0.00004 -0.00003 2.08859 A26 2.09620 0.00000 -0.00056 0.00032 -0.00025 2.09595 A27 2.08467 -0.00001 -0.00010 0.00013 0.00002 2.08470 A28 2.09877 -0.00003 -0.00021 -0.00006 -0.00026 2.09851 A29 2.09974 0.00004 0.00031 -0.00007 0.00024 2.09998 A30 2.10238 -0.00001 -0.00049 0.00018 -0.00031 2.10207 A31 2.09406 0.00004 -0.00005 0.00025 0.00020 2.09427 A32 2.08674 -0.00003 0.00054 -0.00043 0.00011 2.08685 A33 2.10382 -0.00001 0.00075 -0.00055 0.00020 2.10402 A34 2.07561 -0.00001 -0.00010 0.00019 0.00008 2.07569 A35 2.10376 0.00002 -0.00065 0.00036 -0.00029 2.10347 A36 2.05428 -0.00083 0.00565 -0.00619 -0.00054 2.05374 A37 2.09843 0.00110 -0.00585 0.00735 0.00149 2.09992 A38 2.13042 -0.00027 0.00018 -0.00118 -0.00101 2.12941 A39 2.05962 0.00004 0.00101 -0.00148 -0.00048 2.05914 A40 2.14364 -0.00016 -0.00109 0.00119 0.00009 2.14372 A41 2.07992 0.00012 0.00010 0.00031 0.00039 2.08032 A42 2.10160 -0.00009 -0.00015 -0.00003 -0.00018 2.10142 A43 2.06727 0.00006 0.00052 0.00016 0.00069 2.06796 A44 2.11431 0.00004 -0.00037 -0.00013 -0.00051 2.11380 A45 2.09494 -0.00000 0.00008 -0.00012 -0.00004 2.09490 A46 2.09338 -0.00004 -0.00004 -0.00030 -0.00034 2.09304 A47 2.09486 0.00004 -0.00004 0.00041 0.00038 2.09524 A48 2.09519 0.00001 0.00002 -0.00010 -0.00008 2.09511 A49 2.09464 0.00000 -0.00004 0.00022 0.00018 2.09482 A50 2.09335 -0.00002 0.00002 -0.00012 -0.00010 2.09326 A51 2.09451 -0.00002 -0.00010 0.00023 0.00013 2.09464 A52 2.09680 0.00003 0.00001 0.00023 0.00024 2.09704 A53 2.09187 -0.00000 0.00010 -0.00047 -0.00037 2.09150 A54 2.10020 -0.00002 0.00006 -0.00028 -0.00022 2.09998 A55 2.10966 -0.00005 -0.00032 0.00060 0.00027 2.10994 A56 2.07332 0.00007 0.00026 -0.00032 -0.00006 2.07325 D1 1.21079 -0.00030 -0.05398 0.00740 -0.04657 1.16422 D2 -1.85681 -0.00069 -0.06203 -0.04133 -0.10336 -1.96016 D3 -2.97018 0.00035 -0.05209 0.00910 -0.04299 -3.01317 D4 0.24540 -0.00004 -0.06014 -0.03963 -0.09977 0.14563 D5 -0.93480 0.00001 -0.05545 0.00711 -0.04835 -0.98314 D6 2.28079 -0.00037 -0.06350 -0.04162 -0.10513 2.17565 D7 3.07123 -0.00012 -0.01936 0.01275 -0.00661 3.06462 D8 -0.08222 -0.00022 -0.02214 0.01133 -0.01081 -0.09303 D9 1.00332 -0.00044 -0.01587 0.00797 -0.00789 0.99543 D10 -2.15012 -0.00054 -0.01866 0.00655 -0.01209 -2.16221 D11 -1.06414 0.00015 -0.02152 0.02018 -0.00136 -1.06549 D12 2.06561 0.00005 -0.02431 0.01876 -0.00556 2.06005 D13 -3.08552 -0.00033 -0.00535 -0.04099 -0.04641 -3.13192 D14 0.04605 -0.00038 -0.00897 -0.04022 -0.04924 -0.00319 D15 -0.01269 0.00004 0.00192 0.00446 0.00636 -0.00633 D16 3.11887 -0.00001 -0.00170 0.00523 0.00353 3.12240 D17 3.09098 0.00045 0.00152 0.03859 0.03997 3.13095 D18 0.00988 0.00015 -0.00547 -0.00108 -0.00650 0.00338 D19 0.01069 -0.00020 0.00210 -0.00598 -0.00389 0.00680 D20 -3.13734 0.00001 0.00295 -0.00060 0.00235 -3.13499 D21 -3.11937 -0.00014 0.00626 -0.00686 -0.00062 -3.12000 D22 0.01579 0.00007 0.00711 -0.00148 0.00562 0.02140 D23 -0.00513 0.00031 -0.00560 0.00564 0.00006 -0.00507 D24 -3.14092 0.00012 -0.00636 0.00079 -0.00556 3.13670 D25 -0.01595 -0.00015 -0.01218 -0.02315 -0.03535 -0.05129 D26 3.12656 -0.00016 -0.01175 -0.02352 -0.03528 3.09129 D27 3.11838 0.00009 -0.01126 -0.01705 -0.02830 3.09008 D28 -0.02230 0.00008 -0.01082 -0.01742 -0.02823 -0.05053 D29 -0.00271 -0.00028 0.00671 -0.00286 0.00384 0.00113 D30 3.14147 -0.00002 0.00022 -0.00139 -0.00117 3.14029 D31 -0.00299 -0.00003 -0.00122 -0.00213 -0.00335 -0.00635 D32 -0.00103 -0.00001 -0.00021 -0.00103 -0.00124 -0.00227 D33 3.13770 -0.00002 -0.00166 -0.00177 -0.00342 3.13427 D34 3.14142 0.00001 -0.00050 0.00113 0.00064 -3.14113 D35 0.00077 0.00001 0.00040 0.00035 0.00075 0.00152 D36 0.00072 0.00000 -0.00007 0.00078 0.00071 0.00142 D37 -3.13993 0.00000 0.00082 -0.00001 0.00082 -3.13911 D38 0.00044 0.00001 0.00003 0.00082 0.00085 0.00130 D39 3.14031 0.00000 -0.00044 0.00020 -0.00024 3.14007 D40 -3.13831 0.00002 0.00146 0.00156 0.00301 -3.13529 D41 0.00156 0.00001 0.00099 0.00093 0.00192 0.00348 D42 0.00047 -0.00000 0.00044 -0.00035 0.00009 0.00056 D43 3.14070 -0.00000 -0.00022 -0.00007 -0.00029 3.14041 D44 -3.13939 0.00000 0.00091 0.00028 0.00119 -3.13820 D45 0.00085 0.00001 0.00025 0.00055 0.00080 0.00165 D46 -0.00078 -0.00000 -0.00073 0.00010 -0.00063 -0.00141 D47 3.14025 0.00001 -0.00054 0.00042 -0.00012 3.14013 D48 -3.14101 -0.00001 -0.00007 -0.00017 -0.00024 -3.14125 D49 0.00001 0.00000 0.00012 0.00015 0.00027 0.00028 D50 0.00018 0.00000 0.00054 -0.00032 0.00022 0.00040 D51 3.14081 0.00000 -0.00037 0.00047 0.00011 3.14092 D52 -3.14085 -0.00000 0.00036 -0.00065 -0.00029 -3.14113 D53 -0.00022 -0.00000 -0.00055 0.00015 -0.00040 -0.00061 D54 3.11458 -0.00004 -0.03894 0.02614 -0.01280 3.10178 D55 -0.02969 0.00001 -0.04676 0.03365 -0.01311 -0.04280 D56 -0.01493 0.00006 -0.03607 0.02753 -0.00854 -0.02347 D57 3.12398 0.00010 -0.04389 0.03504 -0.00884 3.11514 D58 3.14008 0.00003 -0.00330 0.00306 -0.00025 3.13984 D59 0.00064 0.00003 -0.00407 0.00409 0.00002 0.00066 D60 0.00107 -0.00002 0.00422 -0.00417 0.00005 0.00111 D61 -3.13838 -0.00002 0.00345 -0.00314 0.00031 -3.13806 D62 -3.14154 -0.00000 0.00443 -0.00153 0.00290 -3.13864 D63 -0.00307 -0.00002 0.00240 -0.00279 -0.00040 -0.00347 D64 -0.00265 0.00005 -0.00348 0.00607 0.00259 -0.00006 D65 3.13582 0.00003 -0.00551 0.00480 -0.00071 3.13511 D66 0.00118 -0.00002 -0.00210 -0.00018 -0.00228 -0.00110 D67 -3.13941 -0.00001 -0.00158 0.00019 -0.00139 -3.14080 D68 3.14056 -0.00002 -0.00131 -0.00124 -0.00255 3.13801 D69 -0.00002 -0.00001 -0.00079 -0.00087 -0.00166 -0.00169 D70 -0.00187 0.00003 -0.00081 0.00270 0.00190 0.00003 D71 -3.14101 0.00001 0.00044 0.00024 0.00068 -3.14033 D72 3.13872 0.00002 -0.00133 0.00233 0.00100 3.13972 D73 -0.00042 -0.00000 -0.00008 -0.00013 -0.00021 -0.00064 D74 0.00029 -0.00000 0.00154 -0.00081 0.00073 0.00102 D75 -3.13896 -0.00001 0.00207 -0.00151 0.00056 -3.13841 D76 3.13943 0.00002 0.00029 0.00165 0.00194 3.14138 D77 0.00018 0.00002 0.00082 0.00095 0.00177 0.00195 D78 0.00199 -0.00004 0.00062 -0.00361 -0.00298 -0.00100 D79 -3.13655 -0.00002 0.00262 -0.00237 0.00024 -3.13630 D80 3.14124 -0.00003 0.00010 -0.00291 -0.00281 3.13843 D81 0.00271 -0.00001 0.00209 -0.00167 0.00042 0.00313 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.321031 0.001800 NO RMS Displacement 0.078274 0.001200 NO Predicted change in Energy=-9.973921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216437 1.105792 -0.161752 2 7 0 0.646799 1.105064 1.212349 3 6 0 1.358773 0.188668 1.901619 4 6 0 1.463574 0.703886 3.176828 5 7 0 0.800447 1.899488 3.186938 6 7 0 0.312034 2.141696 2.013065 7 6 0 2.129078 0.165584 4.367113 8 6 0 2.749657 -1.088709 4.349508 9 6 0 3.377850 -1.586255 5.483493 10 6 0 3.396977 -0.840702 6.658194 11 6 0 2.780953 0.406607 6.686792 12 6 0 2.152750 0.907236 5.553874 13 1 0 1.672808 1.876682 5.574840 14 1 0 2.789316 0.994191 7.597344 15 1 0 3.886227 -1.229518 7.543258 16 1 0 3.851623 -2.560321 5.450449 17 1 0 2.740175 -1.686649 3.445738 18 1 0 1.708615 -0.723155 1.452435 19 6 0 -0.819845 0.013741 -0.471319 20 6 0 -1.410712 -0.012891 -1.842528 21 6 0 -2.318395 -1.033757 -2.146630 22 6 0 -2.898579 -1.105080 -3.403278 23 6 0 -2.580615 -0.156309 -4.372998 24 6 0 -1.680856 0.863057 -4.081004 25 6 0 -1.097149 0.935505 -2.821978 26 1 0 -0.403315 1.740070 -2.614568 27 1 0 -1.434670 1.603188 -4.832457 28 1 0 -3.035125 -0.211453 -5.355017 29 1 0 -3.600728 -1.898132 -3.630031 30 1 0 -2.555211 -1.759314 -1.379386 31 8 0 -1.122013 -0.798536 0.373109 32 1 0 -0.216084 2.090579 -0.345332 33 1 0 1.077217 0.992695 -0.826256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.439918 0.000000 3 C 2.530523 1.349735 0.000000 4 C 3.586502 2.165004 1.379344 0.000000 5 N 3.490665 2.133944 2.211488 1.367224 0.000000 6 N 2.410823 1.351969 2.218649 2.178918 1.294291 7 C 5.005278 3.610030 2.583131 1.466098 2.482840 8 C 5.620010 4.367657 3.091668 2.498517 3.752374 9 C 7.007884 5.739731 4.478487 3.772254 4.905871 10 C 7.772795 6.403649 5.276257 4.271266 5.128375 11 C 7.346303 5.917093 4.996797 3.760813 4.289531 12 C 6.037973 4.599551 3.806009 2.483277 2.900978 13 H 5.968566 4.547463 4.054697 2.677629 2.542364 14 H 8.175312 6.735788 5.927614 4.624158 4.922077 15 H 8.848063 7.484957 6.342505 5.354719 6.187911 16 H 7.625731 6.455032 5.134728 4.639740 5.858588 17 H 5.213537 4.142935 2.794528 2.723359 4.085327 18 H 2.859588 2.127788 1.074977 2.251671 3.272846 19 C 1.536974 2.485310 3.226114 4.358816 4.423147 20 C 2.593081 3.849083 4.661470 5.828311 5.817382 21 C 3.865590 4.964843 5.603946 6.757359 6.839448 22 C 5.009867 6.225628 6.923926 8.099291 8.132721 23 C 5.210661 6.572926 7.416778 8.607860 8.532907 24 C 4.361098 5.787584 6.744325 7.911314 7.749454 25 C 2.971751 4.398397 5.376028 6.526608 6.374731 26 H 2.608199 4.018863 5.089965 6.172456 5.927219 27 H 4.978859 6.412512 7.426437 8.564882 8.330320 28 H 6.267199 7.643302 8.492656 9.688576 9.598577 29 H 5.968523 7.106990 7.716899 8.874174 8.958980 30 H 4.168152 5.017431 5.466159 6.555689 6.745263 31 O 2.388303 2.730698 3.076559 4.099191 4.346587 32 H 1.091138 2.035233 3.338597 4.141229 3.680595 33 H 1.093297 2.086575 2.857802 4.032041 4.123663 6 7 8 9 10 6 N 0.000000 7 C 3.570463 0.000000 8 C 4.672953 1.399529 0.000000 9 C 5.944805 2.423773 1.388560 0.000000 10 C 6.323669 2.805215 2.410511 1.391452 0.000000 11 C 5.563256 2.421558 2.774860 2.403272 1.391432 12 C 4.177254 1.399646 2.406365 2.779086 2.413071 13 H 3.822065 2.143512 3.384463 3.861016 3.395672 14 H 6.215936 3.399543 3.858560 3.387247 2.148973 15 H 7.397498 3.888673 3.392883 2.151358 1.083458 16 H 6.815663 3.401667 2.142905 1.083678 2.149987 17 H 4.754434 2.157114 1.083708 2.137558 3.386280 18 H 3.236065 3.076035 3.100069 4.447551 5.473967 19 C 3.461432 5.668300 6.098944 7.459250 8.327162 20 C 4.740854 7.149937 7.537066 8.892489 9.801093 21 C 5.857109 7.977925 8.239417 9.537884 10.498937 22 C 7.084233 9.341889 9.592107 10.890352 11.871695 23 C 7.377672 9.933497 10.264661 11.605966 12.565317 24 C 6.537906 9.293694 9.721747 11.093657 12.000732 25 C 5.178642 7.917345 8.386034 9.765538 10.640759 26 H 4.699789 7.591830 8.151170 9.536258 10.348271 27 H 7.085347 9.969910 10.443342 11.821663 12.702460 28 H 8.427896 11.015034 11.331862 12.668450 13.641303 29 H 7.967086 10.052060 10.230132 11.482775 12.487338 30 H 5.911657 7.659637 7.836553 9.073602 10.043659 31 O 3.659360 5.239388 5.557497 6.854582 7.741146 32 H 2.417346 5.604688 6.398829 7.772430 8.408091 33 H 3.157127 5.362985 5.823902 7.194221 8.047337 11 12 13 14 15 11 C 0.000000 12 C 1.388803 0.000000 13 H 2.150707 1.081947 0.000000 14 H 1.083711 2.142089 2.473035 0.000000 15 H 2.152224 3.395337 4.292129 2.480125 0.000000 16 H 3.387852 3.862748 4.944665 4.286282 2.480340 17 H 3.858474 3.393751 4.285986 4.942181 4.279261 18 H 5.461205 4.435902 4.873875 6.471251 6.488183 19 C 8.022384 6.777728 6.799994 8.893292 9.376900 20 C 9.512903 8.261455 8.252026 10.381022 10.845769 21 C 10.300842 9.113526 9.166323 11.186881 11.507806 22 C 11.676977 10.478354 10.506907 12.560762 12.879275 23 C 12.303749 11.048921 11.008367 13.169999 13.600330 24 C 11.664541 10.369636 10.271798 12.505337 13.057364 25 C 10.282807 8.984294 8.891852 11.120716 11.702968 26 H 9.921340 8.599448 8.449577 10.725314 11.419284 27 H 12.324625 11.010440 10.864762 13.142027 13.765700 28 H 13.387081 12.131340 12.082497 14.252766 14.673346 29 H 12.348057 11.194494 11.260065 13.238283 13.466400 30 H 9.911059 8.794627 8.913914 10.804047 11.017549 31 O 7.519848 6.361922 6.482733 8.408444 8.756669 32 H 7.827437 6.466243 6.217886 8.562745 9.491146 33 H 7.726067 6.470713 6.489237 8.595831 9.103710 16 17 18 19 20 16 H 0.000000 17 H 2.453057 0.000000 18 H 4.894055 2.442476 0.000000 19 C 7.969677 5.559532 3.261435 0.000000 20 C 9.347142 6.927992 4.592543 1.493334 0.000000 21 C 9.905308 7.569014 5.409857 2.479833 1.399477 22 C 11.228153 8.890600 6.704480 3.764210 2.417140 23 C 11.985536 9.580468 7.256340 4.283961 2.791509 24 C 11.540210 9.093864 6.680085 3.806902 2.418892 25 C 10.253984 7.802884 5.375320 2.540107 1.398963 26 H 10.081783 7.638798 5.202714 2.783384 2.164201 27 H 12.288932 9.837727 7.402161 4.682294 3.398818 28 H 13.026994 10.629373 8.313021 5.367372 3.875013 29 H 11.765676 9.503593 7.443195 4.622340 3.397863 30 H 9.398711 7.164371 5.222360 2.641931 2.138778 31 O 7.322590 5.014607 3.030360 1.210024 2.368466 32 H 8.471611 6.113847 3.854028 2.166485 2.844876 33 H 7.727760 5.309825 2.921513 2.164065 2.869460 21 22 23 24 25 21 C 0.000000 22 C 1.385952 0.000000 23 C 2.407361 1.393422 0.000000 24 C 2.783192 2.411581 1.390658 0.000000 25 C 2.413613 2.783351 2.407985 1.389644 0.000000 26 H 3.403030 3.865654 3.380675 2.133471 1.082474 27 H 3.866279 3.394156 2.149446 1.083090 2.145169 28 H 3.388751 2.150931 1.083505 2.147492 3.389329 29 H 2.142895 1.083219 2.150949 3.393147 3.866569 30 H 1.082210 2.154544 3.395877 3.865238 3.386600 31 O 2.799240 4.184645 5.006546 4.786681 3.635395 32 H 4.174430 5.172915 5.182818 4.196143 2.871280 33 H 4.168942 5.181569 5.222961 4.268157 2.951956 26 27 28 29 30 26 H 0.000000 27 H 2.449788 0.000000 28 H 4.271408 2.475368 0.000000 29 H 4.948851 4.289158 2.477978 0.000000 30 H 4.289757 4.948306 4.293232 2.485514 0.000000 31 O 3.985882 5.741424 6.067627 4.835108 2.459347 32 H 2.303767 4.675125 6.192196 6.176964 4.621954 33 H 2.438976 4.767801 6.234662 6.172618 4.590647 31 32 33 31 O 0.000000 32 H 3.111889 0.000000 33 H 3.079545 1.763310 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322169 0.928101 0.516737 2 7 0 -0.090142 0.927691 0.236128 3 6 0 -1.042219 0.027338 0.559699 4 6 0 -2.208396 0.533434 0.024453 5 7 0 -1.891790 1.707723 -0.600134 6 7 0 -0.625846 1.945783 -0.474034 7 6 0 -3.575517 0.004778 0.055260 8 6 0 -3.865546 -1.229421 0.647978 9 6 0 -5.165107 -1.717966 0.671725 10 6 0 -6.200514 -0.983362 0.102138 11 6 0 -5.922362 0.243893 -0.491628 12 6 0 -4.623711 0.735509 -0.515992 13 1 0 -4.405866 1.689346 -0.977889 14 1 0 -6.721782 0.822784 -0.939112 15 1 0 -7.214310 -1.365186 0.119768 16 1 0 -5.369427 -2.676497 1.134142 17 1 0 -3.071610 -1.818762 1.091561 18 1 0 -0.821488 -0.868879 1.110742 19 6 0 2.083163 -0.192608 -0.209340 20 6 0 3.569643 -0.224554 -0.070048 21 6 0 4.264704 -1.270174 -0.688193 22 6 0 5.645216 -1.347543 -0.592981 23 6 0 6.350305 -0.380196 0.120261 24 6 0 5.669659 0.663793 0.737301 25 6 0 4.285379 0.742374 0.644005 26 1 0 3.776217 1.566086 1.127742 27 1 0 6.216177 1.418311 1.289664 28 1 0 7.429659 -0.440100 0.193664 29 1 0 6.175415 -2.159823 -1.075114 30 1 0 3.699931 -2.009983 -1.240364 31 8 0 1.481378 -1.021853 -0.853053 32 1 0 1.696944 1.900684 0.193926 33 1 0 1.492374 0.848094 1.593736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3320841 0.1182412 0.1124836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.9551468312 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.00D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.87D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000186 -0.000090 -0.000755 Ang= 0.09 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) = -857.220085971 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0040 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 -0.001082629 0.000517563 -0.000318156 2 7 0.000241225 0.000359156 0.000458866 3 6 0.000870667 -0.000751118 -0.000527418 4 6 -0.000028859 -0.000811727 -0.000129399 5 7 0.000504009 0.001412776 0.001360088 6 7 -0.000948736 0.000741012 -0.000224770 7 6 -0.000270817 0.000058815 -0.000087198 8 6 0.000011947 -0.000044140 -0.000041901 9 6 0.000095749 -0.000119573 -0.000022187 10 6 0.000074897 -0.000111155 0.000131294 11 6 -0.000062473 0.000132115 -0.000094638 12 6 0.000031661 0.000094521 0.000193105 13 1 -0.000029487 0.000031866 -0.000026754 14 1 -0.000019506 0.000033973 -0.000002977 15 1 0.000002561 -0.000006389 -0.000008763 16 1 0.000003821 -0.000008847 -0.000014321 17 1 -0.000067651 -0.000022629 -0.000068063 18 1 -0.000074565 -0.000210738 0.000005155 19 6 0.000457652 -0.000062224 -0.000655770 20 6 0.000085930 0.000343388 0.000521295 21 6 -0.000181126 -0.000212009 -0.000121042 22 6 -0.000062076 -0.000044762 0.000079176 23 6 0.000014756 -0.000002089 -0.000118541 24 6 0.000102125 0.000065809 -0.000115775 25 6 -0.000033621 0.000170732 -0.000053386 26 1 0.000063197 -0.000047307 0.000033388 27 1 -0.000005023 -0.000014959 -0.000020806 28 1 -0.000022585 0.000013128 0.000003224 29 1 -0.000003375 -0.000006512 -0.000009960 30 1 0.000036158 -0.000014671 0.000052651 31 8 -0.000235648 -0.000876538 0.000037401 32 1 0.000389773 -0.000160291 0.000081748 33 1 0.000142049 -0.000447175 -0.000295563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412776 RMS 0.000357535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435856 RMS 0.000283931 Search for a local minimum. Step number 18 out of a maximum of 182 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 15 16 17 18 DE= -1.45D-04 DEPred=-9.97D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.3185D+00 6.6833D-01 Trust test= 1.46D+00 RLast= 2.23D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00082 0.00211 0.00264 0.00349 0.00742 Eigenvalues --- 0.01202 0.01283 0.01319 0.01593 0.01753 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01768 0.01794 Eigenvalues --- 0.03516 0.04150 0.05044 0.05779 0.06143 Eigenvalues --- 0.09406 0.12899 0.15585 0.15931 0.15985 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16020 0.18097 0.19897 Eigenvalues --- 0.21910 0.21999 0.22004 0.22023 0.23404 Eigenvalues --- 0.23532 0.23675 0.24583 0.24888 0.25091 Eigenvalues --- 0.25365 0.26494 0.27666 0.28634 0.29762 Eigenvalues --- 0.30423 0.34700 0.34800 0.34808 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34846 0.34922 0.35061 0.37475 Eigenvalues --- 0.38054 0.38222 0.38277 0.38527 0.38575 Eigenvalues --- 0.39833 0.41566 0.41741 0.41780 0.41789 Eigenvalues --- 0.41790 0.41791 0.41797 0.42620 0.43319 Eigenvalues --- 0.45378 0.59525 0.75112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-1.81026511D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.03149 -0.55362 -0.47787 Iteration 1 RMS(Cart)= 0.11134433 RMS(Int)= 0.00352331 Iteration 2 RMS(Cart)= 0.00614235 RMS(Int)= 0.00011681 Iteration 3 RMS(Cart)= 0.00001884 RMS(Int)= 0.00011657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72105 0.00096 -0.00037 0.00177 0.00140 2.72245 R2 2.90446 0.00042 -0.00402 -0.00001 -0.00403 2.90043 R3 2.06195 -0.00031 0.00163 -0.00137 0.00027 2.06222 R4 2.06603 0.00034 -0.00044 0.00164 0.00120 2.06723 R5 2.55063 0.00044 -0.00174 0.00126 -0.00035 2.55028 R6 2.55485 0.00118 -0.00342 0.00465 0.00134 2.55619 R7 2.60658 0.00042 0.00024 0.00065 0.00086 2.60744 R8 2.03141 0.00015 -0.00100 0.00054 -0.00045 2.03096 R9 2.58368 0.00115 -0.00591 0.00490 -0.00115 2.58253 R10 2.77052 -0.00015 0.00049 -0.00064 -0.00015 2.77037 R11 2.44586 0.00101 -0.00349 0.00331 -0.00025 2.44561 R12 2.64473 0.00010 -0.00039 0.00034 -0.00005 2.64468 R13 2.64495 0.00012 -0.00049 0.00041 -0.00008 2.64487 R14 2.62400 0.00010 -0.00036 0.00038 0.00002 2.62402 R15 2.04791 0.00007 -0.00021 0.00022 0.00001 2.04792 R16 2.62946 0.00014 -0.00039 0.00046 0.00007 2.62954 R17 2.04786 0.00001 0.00001 0.00000 0.00001 2.04787 R18 2.62943 0.00023 -0.00074 0.00076 0.00003 2.62945 R19 2.04744 -0.00000 0.00005 -0.00004 0.00002 2.04746 R20 2.62446 -0.00004 0.00032 -0.00020 0.00012 2.62458 R21 2.04792 0.00002 -0.00013 0.00010 -0.00003 2.04789 R22 2.04458 0.00004 -0.00012 0.00016 0.00004 2.04463 R23 2.82199 -0.00023 -0.00211 0.00137 -0.00074 2.82126 R24 2.28661 0.00067 0.00031 0.00120 0.00151 2.28812 R25 2.64463 0.00026 -0.00081 0.00086 0.00005 2.64468 R26 2.64366 0.00018 -0.00062 0.00079 0.00017 2.64383 R27 2.61907 0.00005 -0.00000 0.00018 0.00018 2.61925 R28 2.04508 0.00004 -0.00033 0.00024 -0.00009 2.04499 R29 2.63319 0.00016 -0.00050 0.00041 -0.00010 2.63309 R30 2.04699 0.00001 -0.00006 0.00005 -0.00001 2.04697 R31 2.62796 0.00010 -0.00011 0.00022 0.00011 2.62807 R32 2.04753 0.00001 -0.00002 0.00001 -0.00001 2.04752 R33 2.62605 0.00011 -0.00062 0.00052 -0.00010 2.62595 R34 2.04674 0.00000 -0.00004 0.00002 -0.00002 2.04672 R35 2.04558 0.00001 0.00015 -0.00018 -0.00003 2.04555 A1 1.97508 0.00144 0.00331 0.00274 0.00604 1.98112 A2 1.85406 -0.00065 -0.00518 -0.00035 -0.00555 1.84851 A3 1.92266 -0.00014 0.00169 0.00046 0.00215 1.92481 A4 1.91784 0.00011 0.00517 -0.00017 0.00501 1.92285 A5 1.91232 -0.00098 -0.00065 -0.00434 -0.00500 1.90733 A6 1.87884 0.00019 -0.00477 0.00179 -0.00299 1.87585 A7 2.27225 -0.00051 0.00793 -0.00351 0.00349 2.27574 A8 2.08380 0.00023 -0.00422 0.00166 -0.00346 2.08033 A9 1.92703 0.00029 -0.00152 0.00167 -0.00027 1.92676 A10 1.83236 -0.00028 0.00150 -0.00207 -0.00039 1.83197 A11 2.13433 0.00017 -0.00175 0.00151 -0.00040 2.13394 A12 2.31640 0.00011 0.00020 0.00044 0.00048 2.31688 A13 1.87195 0.00061 -0.00306 0.00376 0.00066 1.87261 A14 2.27565 -0.00030 0.00044 -0.00153 -0.00110 2.27455 A15 2.13558 -0.00031 0.00265 -0.00222 0.00042 2.13601 A16 1.91768 -0.00057 0.00338 -0.00343 -0.00012 1.91756 A17 1.87573 -0.00005 -0.00020 0.00009 0.00013 1.87586 A18 2.11780 -0.00013 0.00082 -0.00097 -0.00016 2.11765 A19 2.09614 0.00007 -0.00054 0.00056 0.00001 2.09615 A20 2.06924 0.00006 -0.00027 0.00042 0.00014 2.06939 A21 2.10769 0.00001 -0.00038 0.00012 -0.00027 2.10742 A22 2.09567 -0.00006 0.00087 -0.00072 0.00014 2.09582 A23 2.07981 0.00005 -0.00050 0.00061 0.00011 2.07992 A24 2.09865 -0.00005 0.00063 -0.00043 0.00020 2.09885 A25 2.08859 0.00001 -0.00003 0.00001 -0.00002 2.08856 A26 2.09595 0.00004 -0.00061 0.00043 -0.00019 2.09576 A27 2.08470 -0.00001 -0.00004 0.00004 0.00001 2.08470 A28 2.09851 -0.00001 -0.00040 0.00013 -0.00027 2.09825 A29 2.09998 0.00001 0.00044 -0.00018 0.00026 2.10024 A30 2.10207 0.00005 -0.00064 0.00042 -0.00021 2.10186 A31 2.09427 0.00001 0.00018 0.00004 0.00022 2.09449 A32 2.08685 -0.00006 0.00046 -0.00047 -0.00001 2.08684 A33 2.10402 -0.00005 0.00069 -0.00057 0.00012 2.10415 A34 2.07569 -0.00001 0.00002 0.00003 0.00005 2.07574 A35 2.10347 0.00006 -0.00071 0.00054 -0.00017 2.10330 A36 2.05374 -0.00076 0.00304 -0.00319 -0.00016 2.05358 A37 2.09992 0.00096 -0.00218 0.00375 0.00157 2.10149 A38 2.12941 -0.00020 -0.00093 -0.00052 -0.00146 2.12795 A39 2.05914 0.00011 0.00014 -0.00033 -0.00019 2.05895 A40 2.14372 -0.00008 -0.00060 0.00086 0.00025 2.14397 A41 2.08032 -0.00003 0.00047 -0.00052 -0.00006 2.08026 A42 2.10142 -0.00003 -0.00028 0.00026 -0.00002 2.10140 A43 2.06796 -0.00004 0.00104 -0.00067 0.00037 2.06833 A44 2.11380 0.00006 -0.00076 0.00041 -0.00035 2.11345 A45 2.09490 0.00002 0.00001 0.00003 0.00004 2.09494 A46 2.09304 -0.00001 -0.00038 0.00016 -0.00022 2.09283 A47 2.09524 -0.00002 0.00036 -0.00019 0.00018 2.09542 A48 2.09511 0.00003 -0.00007 0.00004 -0.00003 2.09508 A49 2.09482 -0.00002 0.00016 -0.00004 0.00012 2.09494 A50 2.09326 -0.00001 -0.00009 0.00000 -0.00009 2.09317 A51 2.09464 -0.00003 0.00007 -0.00002 0.00004 2.09469 A52 2.09704 -0.00001 0.00025 -0.00020 0.00005 2.09709 A53 2.09150 0.00004 -0.00032 0.00023 -0.00009 2.09141 A54 2.09998 0.00003 -0.00019 0.00022 0.00003 2.10000 A55 2.10994 -0.00007 0.00007 0.00001 0.00008 2.11002 A56 2.07325 0.00004 0.00010 -0.00020 -0.00010 2.07315 D1 1.16422 -0.00038 -0.08233 -0.01572 -0.09805 1.06618 D2 -1.96016 -0.00047 -0.14602 -0.00055 -0.14654 -2.10671 D3 -3.01317 0.00017 -0.07744 -0.01453 -0.09199 -3.10516 D4 0.14563 0.00009 -0.14113 0.00064 -0.14049 0.00514 D5 -0.98314 -0.00003 -0.08510 -0.01238 -0.09750 -1.08064 D6 2.17565 -0.00011 -0.14879 0.00279 -0.14599 2.02966 D7 3.06462 -0.00012 -0.01912 -0.00063 -0.01973 3.04488 D8 -0.09303 -0.00016 -0.02522 0.00233 -0.02287 -0.11590 D9 0.99543 -0.00030 -0.01822 -0.00185 -0.02008 0.97535 D10 -2.16221 -0.00034 -0.02433 0.00112 -0.02322 -2.18543 D11 -1.06549 -0.00002 -0.01507 -0.00133 -0.01641 -1.08190 D12 2.06005 -0.00006 -0.02118 0.00164 -0.01955 2.04050 D13 -3.13192 -0.00002 -0.05127 0.01383 -0.03766 3.11360 D14 -0.00319 -0.00018 -0.05649 0.00526 -0.05139 -0.05458 D15 -0.00633 0.00006 0.00778 -0.00027 0.00748 0.00115 D16 3.12240 -0.00010 0.00256 -0.00884 -0.00625 3.11616 D17 3.13095 0.00020 0.04219 -0.00991 0.03186 -3.12038 D18 0.00338 0.00014 -0.01018 0.00251 -0.00759 -0.00421 D19 0.00680 -0.00022 -0.00268 -0.00193 -0.00463 0.00217 D20 -3.13499 -0.00014 0.00429 -0.01437 -0.01007 3.13812 D21 -3.12000 -0.00004 0.00334 0.00792 0.01119 -3.10881 D22 0.02140 0.00004 0.01031 -0.00452 0.00574 0.02715 D23 -0.00507 0.00032 -0.00350 0.00360 0.00015 -0.00491 D24 3.13670 0.00025 -0.00978 0.01482 0.00507 -3.14142 D25 -0.05129 -0.00008 -0.04420 -0.00901 -0.05323 -0.10453 D26 3.09129 -0.00010 -0.04385 -0.01079 -0.05466 3.03662 D27 3.09008 0.00001 -0.03634 -0.02307 -0.05939 3.03069 D28 -0.05053 -0.00001 -0.03599 -0.02486 -0.06082 -0.11134 D29 0.00113 -0.00028 0.00823 -0.00374 0.00444 0.00557 D30 3.14029 -0.00003 -0.00107 -0.00233 -0.00340 3.13690 D31 -0.00635 -0.00004 -0.00424 -0.00228 -0.00651 -0.01286 D32 -0.00227 -0.00001 -0.00142 -0.00057 -0.00199 -0.00426 D33 3.13427 -0.00002 -0.00458 -0.00052 -0.00511 3.12917 D34 -3.14113 0.00003 0.00034 0.00249 0.00283 -3.13830 D35 0.00152 0.00002 0.00103 0.00135 0.00237 0.00389 D36 0.00142 0.00001 0.00068 0.00076 0.00144 0.00286 D37 -3.13911 -0.00000 0.00137 -0.00039 0.00098 -3.13813 D38 0.00130 0.00001 0.00090 0.00036 0.00126 0.00256 D39 3.14007 0.00000 -0.00052 0.00022 -0.00030 3.13977 D40 -3.13529 0.00002 0.00403 0.00032 0.00435 -3.13094 D41 0.00348 0.00001 0.00261 0.00018 0.00279 0.00627 D42 0.00056 -0.00000 0.00038 -0.00033 0.00005 0.00061 D43 3.14041 -0.00000 -0.00044 -0.00012 -0.00056 3.13985 D44 -3.13820 0.00000 0.00180 -0.00019 0.00162 -3.13658 D45 0.00165 0.00000 0.00099 0.00002 0.00101 0.00266 D46 -0.00141 0.00000 -0.00111 0.00052 -0.00059 -0.00200 D47 3.14013 0.00000 -0.00047 0.00013 -0.00034 3.13978 D48 -3.14125 0.00000 -0.00029 0.00031 0.00002 -3.14124 D49 0.00028 -0.00000 0.00035 -0.00008 0.00027 0.00055 D50 0.00040 -0.00001 0.00057 -0.00074 -0.00017 0.00024 D51 3.14092 0.00001 -0.00012 0.00042 0.00030 3.14122 D52 -3.14113 -0.00000 -0.00007 -0.00035 -0.00042 -3.14155 D53 -0.00061 0.00001 -0.00076 0.00081 0.00005 -0.00056 D54 3.10178 0.00001 -0.03795 0.03155 -0.00640 3.09537 D55 -0.04280 0.00006 -0.04323 0.03710 -0.00612 -0.04892 D56 -0.02347 0.00004 -0.03173 0.02848 -0.00324 -0.02672 D57 3.11514 0.00009 -0.03701 0.03404 -0.00297 3.11217 D58 3.13984 0.00003 -0.00235 0.00244 0.00009 3.13993 D59 0.00066 0.00003 -0.00256 0.00302 0.00046 0.00112 D60 0.00111 -0.00002 0.00273 -0.00291 -0.00018 0.00093 D61 -3.13806 -0.00002 0.00252 -0.00233 0.00019 -3.13788 D62 -3.13864 -0.00007 0.00580 -0.00613 -0.00033 -3.13897 D63 -0.00347 0.00000 0.00111 -0.00033 0.00077 -0.00269 D64 -0.00006 -0.00002 0.00046 -0.00051 -0.00005 -0.00011 D65 3.13511 0.00005 -0.00423 0.00529 0.00106 3.13617 D66 -0.00110 0.00003 -0.00368 0.00394 0.00025 -0.00085 D67 -3.14080 0.00001 -0.00244 0.00171 -0.00073 -3.14153 D68 3.13801 0.00003 -0.00346 0.00334 -0.00012 3.13789 D69 -0.00169 0.00001 -0.00222 0.00111 -0.00111 -0.00279 D70 0.00003 -0.00001 0.00144 -0.00154 -0.00010 -0.00007 D71 -3.14033 -0.00001 0.00098 -0.00110 -0.00011 -3.14044 D72 3.13972 0.00001 0.00019 0.00069 0.00088 3.14061 D73 -0.00064 0.00001 -0.00027 0.00114 0.00087 0.00024 D74 0.00102 -0.00002 0.00174 -0.00186 -0.00013 0.00089 D75 -3.13841 -0.00001 0.00189 -0.00145 0.00044 -3.13796 D76 3.14138 -0.00002 0.00219 -0.00231 -0.00012 3.14126 D77 0.00195 -0.00002 0.00235 -0.00190 0.00045 0.00241 D78 -0.00100 0.00004 -0.00268 0.00288 0.00020 -0.00080 D79 -3.13630 -0.00003 0.00191 -0.00279 -0.00088 -3.13719 D80 3.13843 0.00003 -0.00284 0.00247 -0.00037 3.13806 D81 0.00313 -0.00004 0.00176 -0.00320 -0.00145 0.00168 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.433219 0.001800 NO RMS Displacement 0.113193 0.001200 NO Predicted change in Energy=-9.574811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180023 1.119576 -0.142907 2 7 0 0.612173 1.109137 1.231368 3 6 0 1.301692 0.178647 1.924217 4 6 0 1.461346 0.718277 3.184041 5 7 0 0.856197 1.943602 3.180797 6 7 0 0.351286 2.181691 2.013223 7 6 0 2.124324 0.173119 4.372514 8 6 0 2.621906 -1.134787 4.392688 9 6 0 3.252759 -1.636953 5.523168 10 6 0 3.396172 -0.843087 6.656948 11 6 0 2.901549 0.457451 6.648370 12 6 0 2.271576 0.962966 5.518529 13 1 0 1.886169 1.973933 5.510516 14 1 0 3.006798 1.083088 7.526946 15 1 0 3.887070 -1.236023 7.539286 16 1 0 3.629996 -2.652855 5.520200 17 1 0 2.510925 -1.771659 3.522910 18 1 0 1.589323 -0.762299 1.491841 19 6 0 -0.778702 -0.027044 -0.491976 20 6 0 -1.383992 -0.033233 -1.856699 21 6 0 -2.214522 -1.105586 -2.201497 22 6 0 -2.804406 -1.161236 -3.454521 23 6 0 -2.573207 -0.145461 -4.379847 24 6 0 -1.750459 0.925289 -4.047185 25 6 0 -1.157361 0.982415 -2.791822 26 1 0 -0.523963 1.826978 -2.552582 27 1 0 -1.572160 1.717572 -4.763813 28 1 0 -3.035186 -0.188423 -5.358979 29 1 0 -3.445911 -1.994916 -3.712970 30 1 0 -2.384998 -1.883260 -1.468536 31 8 0 -1.009980 -0.899650 0.314969 32 1 0 -0.312775 2.081411 -0.294269 33 1 0 1.044351 1.084271 -0.812518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440658 0.000000 3 C 2.533080 1.349552 0.000000 4 C 3.587675 2.164901 1.379799 0.000000 5 N 3.490450 2.134515 2.211905 1.366615 0.000000 6 N 2.409631 1.352676 2.218869 2.178216 1.294160 7 C 5.006507 3.609644 2.582810 1.466017 2.482528 8 C 5.622862 4.366712 3.092155 2.498315 3.750052 9 C 7.010319 5.738751 4.478338 3.771974 4.904139 10 C 7.773911 6.403026 5.275369 4.271123 5.128423 11 C 7.346194 5.916912 4.995487 3.760823 4.291406 12 C 6.037465 4.599428 3.804590 2.483180 2.903435 13 H 5.966745 4.547752 4.052925 2.677617 2.547420 14 H 8.174267 6.735667 5.925873 4.624104 4.924894 15 H 8.849132 7.484288 6.341488 5.354586 6.188104 16 H 7.629176 6.453985 5.135123 4.639527 5.856123 17 H 5.218291 4.141909 2.796740 2.723276 4.081461 18 H 2.863561 2.127191 1.074737 2.252115 3.272910 19 C 1.534842 2.489047 3.195049 4.368800 4.477231 20 C 2.590790 3.850434 4.642534 5.836931 5.856850 21 C 3.863027 4.967873 5.570865 6.770709 6.906225 22 C 5.007564 6.227773 6.898272 8.111702 8.189473 23 C 5.208863 6.573157 7.406829 8.616035 8.560861 24 C 4.359804 5.786100 6.747648 7.915123 7.750828 25 C 2.970548 4.396972 5.379034 6.529803 6.375772 26 H 2.608169 4.015517 5.108008 6.170859 5.898312 27 H 4.978003 6.409656 7.440233 8.565578 8.310526 28 H 6.265448 7.643269 8.484586 9.696602 9.623730 29 H 5.965970 7.109829 7.683879 8.888832 9.030176 30 H 4.165770 5.022644 5.417926 6.573342 6.838604 31 O 2.388102 2.739781 3.015997 4.117853 4.447434 32 H 1.091278 2.031850 3.338967 4.135732 3.669002 33 H 1.093932 2.089226 2.894149 4.034888 4.089061 6 7 8 9 10 6 N 0.000000 7 C 3.569913 0.000000 8 C 4.670824 1.399505 0.000000 9 C 5.943089 2.423578 1.388571 0.000000 10 C 6.323352 2.805157 2.410694 1.391491 0.000000 11 C 5.564299 2.421662 2.775162 2.403322 1.391447 12 C 4.178514 1.399605 2.406412 2.778906 2.412994 13 H 3.824929 2.143525 3.384522 3.860858 3.395588 14 H 6.217702 3.399595 3.858845 3.387366 2.149107 15 H 7.397290 3.888624 3.392929 2.151239 1.083467 16 H 6.813344 3.401523 2.142908 1.083685 2.149914 17 H 4.751018 2.157185 1.083715 2.137638 3.386459 18 H 3.235993 3.075631 3.101595 4.447880 5.472618 19 C 3.525819 5.668411 6.054021 7.417981 8.318810 20 C 4.784702 7.152199 7.504364 8.861931 9.797347 21 C 5.929032 7.979868 8.177724 9.478606 10.489081 22 C 7.143513 9.345339 9.540663 10.840408 11.865504 23 C 7.405379 9.938416 10.243307 11.586032 12.567060 24 C 6.536392 9.298980 9.725891 11.099051 12.008056 25 C 5.177136 7.921624 8.389433 9.769816 10.646425 26 H 4.662452 7.596422 8.179567 9.564527 10.359157 27 H 7.059977 9.976061 10.467457 11.847137 12.715151 28 H 8.451923 11.020581 11.313413 12.651388 13.644539 29 H 8.040649 10.054996 10.161689 11.415190 12.477019 30 H 6.011133 7.660322 7.744885 8.984926 10.026333 31 O 3.772503 5.238165 5.465683 6.770517 7.722569 32 H 2.403238 5.599991 6.397176 7.770576 8.404070 33 H 3.109579 5.374113 5.874272 7.240376 8.064657 11 12 13 14 15 11 C 0.000000 12 C 1.388867 0.000000 13 H 2.150680 1.081969 0.000000 14 H 1.083695 2.142129 2.472935 0.000000 15 H 2.152403 3.395413 4.292241 2.480585 0.000000 16 H 3.387833 3.862573 4.944511 4.286336 2.479962 17 H 3.858759 3.393812 4.286065 4.942446 4.279248 18 H 5.458893 4.433534 4.870813 6.468166 6.486574 19 C 8.047578 6.812524 6.865519 8.936751 9.366548 20 C 9.536395 8.291537 8.306534 10.420077 10.840449 21 C 10.341055 9.165303 9.261438 11.255891 11.494751 22 C 11.715224 10.525847 10.592575 12.625359 12.870324 23 C 12.327125 11.076027 11.054281 13.206722 13.601111 24 C 11.672829 10.376949 10.279803 12.514668 13.065195 25 C 10.289196 8.989990 8.898033 11.127773 11.708951 26 H 9.912984 8.585126 8.416880 10.705911 11.431753 27 H 12.322333 11.003195 10.843781 13.131344 13.780173 28 H 13.410384 12.157615 12.126064 14.288785 14.675842 29 H 12.396037 11.254302 11.369060 13.320934 13.452204 30 H 9.965474 8.865876 9.045881 10.899054 10.995390 31 O 7.566621 6.427674 6.605972 8.489899 8.734129 32 H 7.821085 6.458980 6.208255 8.554977 9.487289 33 H 7.714074 6.450035 6.440567 8.567255 9.122360 16 17 18 19 20 16 H 0.000000 17 H 2.453160 0.000000 18 H 4.895531 2.448141 0.000000 19 C 7.904287 5.475823 3.175480 0.000000 20 C 9.296296 6.865325 4.537054 1.492945 0.000000 21 C 9.806989 7.452673 5.312987 2.479374 1.399502 22 C 11.143252 8.792605 6.628009 3.763847 2.417230 23 C 11.948961 9.536586 7.223840 4.283668 2.791613 24 C 11.545010 9.096112 6.684528 3.806673 2.418945 25 C 10.257859 7.804939 5.379411 2.540016 1.399056 26 H 10.123936 7.685852 5.246684 2.783592 2.164322 27 H 12.325744 9.875023 7.434914 4.682078 3.398829 28 H 12.994407 10.590275 8.285479 5.367074 3.875112 29 H 11.651299 9.375057 7.345951 4.621832 3.397860 30 H 9.252829 6.992642 5.080907 2.641854 2.138991 31 O 7.190100 4.842319 2.856619 1.210823 2.367848 32 H 8.471527 6.114760 3.859385 2.168354 2.839087 33 H 7.794548 5.394730 3.002813 2.159002 2.869839 21 22 23 24 25 21 C 0.000000 22 C 1.386048 0.000000 23 C 2.407426 1.393370 0.000000 24 C 2.783231 2.411564 1.390714 0.000000 25 C 2.413673 2.783373 2.408018 1.389592 0.000000 26 H 3.403113 3.865661 3.380653 2.133348 1.082458 27 H 3.866304 3.394143 2.149515 1.083078 2.145055 28 H 3.388860 2.150950 1.083499 2.147483 3.389305 29 H 2.142843 1.083211 2.151004 3.393207 3.866584 30 H 1.082160 2.154381 3.395747 3.865232 3.386779 31 O 2.797486 4.182994 5.005374 4.786136 3.635387 32 H 4.172662 5.168189 5.173051 4.181857 2.856377 33 H 4.164731 5.180290 5.227313 4.277769 2.962356 26 27 28 29 30 26 H 0.000000 27 H 2.449537 0.000000 28 H 4.271294 2.475375 0.000000 29 H 4.948854 4.289263 2.478196 0.000000 30 H 4.290043 4.948287 4.293107 2.485053 0.000000 31 O 3.986673 5.741073 6.066382 4.832976 2.457448 32 H 2.282392 4.657816 6.181824 6.174180 4.625108 33 H 2.457446 4.781206 6.239606 6.168992 4.582251 31 32 33 31 O 0.000000 32 H 3.121537 0.000000 33 H 3.070415 1.762005 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323606 0.948646 0.457258 2 7 0 -0.090322 0.933650 0.181440 3 6 0 -1.032097 0.018057 0.491344 4 6 0 -2.213121 0.544826 0.010157 5 7 0 -1.916381 1.748107 -0.565772 6 7 0 -0.648420 1.985075 -0.461027 7 6 0 -3.576159 0.006249 0.045792 8 6 0 -3.836778 -1.283567 0.522304 9 6 0 -5.133344 -1.779477 0.555781 10 6 0 -6.194809 -0.997416 0.110898 11 6 0 -5.945823 0.284976 -0.368270 12 6 0 -4.650225 0.784253 -0.401406 13 1 0 -4.455058 1.781101 -0.774046 14 1 0 -6.765511 0.901251 -0.718573 15 1 0 -7.206074 -1.385519 0.135763 16 1 0 -5.314982 -2.781385 0.926673 17 1 0 -3.022132 -1.911396 0.863799 18 1 0 -0.793321 -0.905930 0.985604 19 6 0 2.083203 -0.225748 -0.174842 20 6 0 3.571308 -0.233574 -0.054980 21 6 0 4.266272 -1.329321 -0.579352 22 6 0 5.648666 -1.387634 -0.497392 23 6 0 6.355626 -0.351213 0.108839 24 6 0 5.675033 0.742836 0.632229 25 6 0 4.289057 0.802702 0.551919 26 1 0 3.779999 1.665429 0.962137 27 1 0 6.222930 1.551078 1.100856 28 1 0 7.436345 -0.396292 0.171955 29 1 0 6.178518 -2.239494 -0.905973 30 1 0 3.700350 -2.122926 -1.049453 31 8 0 1.480898 -1.117409 -0.730054 32 1 0 1.695792 1.894690 0.060563 33 1 0 1.499334 0.953266 1.536973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3284204 0.1187402 0.1118315 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.6392612867 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.93D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004239 -0.000358 -0.000724 Ang= 0.49 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) = -857.220144180 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0040 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 -0.001124515 0.000977213 -0.000305827 2 7 0.000851081 0.000367991 0.000250690 3 6 0.000573165 -0.001231182 -0.000090981 4 6 -0.000240122 -0.001348841 -0.000276470 5 7 0.000590999 0.001728617 0.001316284 6 7 -0.001372886 0.000873904 -0.000240302 7 6 -0.000024602 0.000135878 -0.000129263 8 6 0.000053685 -0.000111444 -0.000057009 9 6 0.000096766 -0.000129173 0.000039258 10 6 0.000076990 -0.000125209 0.000102575 11 6 -0.000145448 0.000105768 -0.000129410 12 6 0.000095494 0.000129986 0.000236851 13 1 -0.000032315 0.000042263 -0.000019947 14 1 -0.000008284 0.000032216 0.000012089 15 1 -0.000000490 0.000023463 0.000001641 16 1 -0.000008950 -0.000010007 -0.000021255 17 1 -0.000094476 0.000036619 -0.000081615 18 1 0.000151074 -0.000003664 0.000013121 19 6 0.000136974 -0.000145278 -0.000164685 20 6 0.000142807 0.000352967 0.000367281 21 6 -0.000247253 -0.000174835 -0.000229817 22 6 0.000015104 -0.000111181 0.000142282 23 6 0.000016503 0.000055597 -0.000107146 24 6 0.000067789 0.000070967 -0.000070832 25 6 -0.000008004 0.000138738 -0.000079467 26 1 0.000035747 -0.000051416 0.000028939 27 1 0.000016795 -0.000028707 -0.000031098 28 1 -0.000026900 -0.000000199 0.000004066 29 1 -0.000035864 0.000019684 -0.000013268 30 1 0.000064613 -0.000027901 0.000070154 31 8 -0.000173008 -0.000726235 -0.000129903 32 1 0.000343229 -0.000340107 -0.000080721 33 1 0.000214299 -0.000526494 -0.000326213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728617 RMS 0.000413792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001521042 RMS 0.000287411 Search for a local minimum. Step number 19 out of a maximum of 182 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 17 18 19 DE= -5.82D-05 DEPred=-9.57D-05 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 3.3185D+00 1.0024D+00 Trust test= 6.08D-01 RLast= 3.34D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00125 0.00195 0.00262 0.00329 0.00694 Eigenvalues --- 0.01201 0.01283 0.01320 0.01605 0.01753 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01772 0.01792 Eigenvalues --- 0.03494 0.04097 0.05024 0.05718 0.06137 Eigenvalues --- 0.09492 0.12949 0.15591 0.15931 0.15982 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16016 0.16022 0.18108 0.19676 Eigenvalues --- 0.21892 0.21999 0.22003 0.22023 0.23402 Eigenvalues --- 0.23522 0.23631 0.24572 0.24865 0.25089 Eigenvalues --- 0.25314 0.26546 0.27683 0.28572 0.29774 Eigenvalues --- 0.30322 0.34675 0.34800 0.34808 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34848 0.34929 0.35060 0.37456 Eigenvalues --- 0.37822 0.38222 0.38263 0.38530 0.38570 Eigenvalues --- 0.39791 0.41589 0.41739 0.41780 0.41790 Eigenvalues --- 0.41791 0.41792 0.41797 0.42608 0.43374 Eigenvalues --- 0.45430 0.59633 0.75026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-5.61801096D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53431 1.11221 -0.46320 -0.18333 Iteration 1 RMS(Cart)= 0.01313856 RMS(Int)= 0.00009875 Iteration 2 RMS(Cart)= 0.00011877 RMS(Int)= 0.00009138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72245 0.00105 -0.00072 0.00180 0.00108 2.72352 R2 2.90043 0.00052 -0.00076 0.00017 -0.00060 2.89983 R3 2.06222 -0.00044 0.00087 -0.00118 -0.00031 2.06191 R4 2.06723 0.00039 -0.00063 0.00110 0.00047 2.06770 R5 2.55028 0.00075 -0.00067 0.00116 0.00059 2.55087 R6 2.55619 0.00128 -0.00199 0.00243 0.00053 2.55671 R7 2.60744 0.00020 -0.00021 0.00019 -0.00005 2.60739 R8 2.03096 0.00004 -0.00029 0.00011 -0.00017 2.03079 R9 2.58253 0.00152 -0.00225 0.00301 0.00065 2.58317 R10 2.77037 -0.00008 0.00025 -0.00029 -0.00005 2.77033 R11 2.44561 0.00109 -0.00151 0.00200 0.00044 2.44605 R12 2.64468 0.00011 -0.00018 0.00022 0.00004 2.64472 R13 2.64487 0.00015 -0.00023 0.00030 0.00007 2.64494 R14 2.62402 0.00013 -0.00019 0.00024 0.00006 2.62408 R15 2.04792 0.00005 -0.00011 0.00013 0.00003 2.04795 R16 2.62954 0.00013 -0.00020 0.00023 0.00003 2.62956 R17 2.04787 0.00001 -0.00000 0.00000 -0.00000 2.04786 R18 2.62945 0.00023 -0.00036 0.00042 0.00006 2.62952 R19 2.04746 -0.00001 0.00002 -0.00003 -0.00001 2.04744 R20 2.62458 -0.00008 0.00010 -0.00018 -0.00008 2.62450 R21 2.04789 0.00003 -0.00006 0.00007 0.00001 2.04790 R22 2.04463 0.00005 -0.00007 0.00010 0.00003 2.04466 R23 2.82126 -0.00009 -0.00066 0.00071 0.00005 2.82131 R24 2.28812 0.00047 -0.00046 0.00066 0.00020 2.28832 R25 2.64468 0.00026 -0.00043 0.00059 0.00016 2.64484 R26 2.64383 0.00016 -0.00042 0.00052 0.00010 2.64393 R27 2.61925 -0.00003 -0.00006 -0.00001 -0.00008 2.61917 R28 2.04499 0.00006 -0.00012 0.00013 0.00001 2.04499 R29 2.63309 0.00016 -0.00019 0.00021 0.00002 2.63310 R30 2.04697 0.00001 -0.00003 0.00003 -0.00000 2.04697 R31 2.62807 0.00008 -0.00008 0.00004 -0.00003 2.62803 R32 2.04752 0.00001 -0.00001 0.00001 -0.00000 2.04751 R33 2.62595 0.00008 -0.00027 0.00026 -0.00001 2.62593 R34 2.04672 0.00000 -0.00001 0.00001 -0.00001 2.04671 R35 2.04555 -0.00001 0.00011 -0.00018 -0.00007 2.04548 A1 1.98112 0.00118 -0.00034 0.00227 0.00192 1.98304 A2 1.84851 -0.00032 -0.00002 0.00098 0.00094 1.84945 A3 1.92481 -0.00016 0.00045 -0.00129 -0.00083 1.92398 A4 1.92285 -0.00013 0.00014 0.00148 0.00162 1.92447 A5 1.90733 -0.00079 0.00130 -0.00447 -0.00318 1.90414 A6 1.87585 0.00019 -0.00163 0.00122 -0.00041 1.87543 A7 2.27574 -0.00035 0.00232 -0.00136 0.00021 2.27596 A8 2.08033 -0.00002 -0.00023 0.00012 -0.00084 2.07950 A9 1.92676 0.00037 -0.00067 0.00140 0.00040 1.92716 A10 1.83197 -0.00029 0.00082 -0.00133 -0.00034 1.83163 A11 2.13394 0.00022 -0.00067 0.00098 0.00023 2.13416 A12 2.31688 0.00007 -0.00004 0.00023 0.00011 2.31699 A13 1.87261 0.00062 -0.00154 0.00189 0.00032 1.87294 A14 2.27455 -0.00031 0.00058 -0.00079 -0.00019 2.27436 A15 2.13601 -0.00031 0.00098 -0.00111 -0.00012 2.13589 A16 1.91756 -0.00052 0.00144 -0.00140 -0.00002 1.91753 A17 1.87586 -0.00017 -0.00001 -0.00055 -0.00036 1.87550 A18 2.11765 -0.00015 0.00044 -0.00061 -0.00018 2.11747 A19 2.09615 0.00008 -0.00029 0.00043 0.00013 2.09628 A20 2.06939 0.00007 -0.00014 0.00019 0.00004 2.06943 A21 2.10742 0.00000 -0.00010 0.00009 -0.00001 2.10741 A22 2.09582 -0.00012 0.00037 -0.00060 -0.00024 2.09558 A23 2.07992 0.00011 -0.00027 0.00051 0.00024 2.08016 A24 2.09885 -0.00007 0.00022 -0.00026 -0.00004 2.09881 A25 2.08856 0.00001 -0.00001 0.00000 -0.00000 2.08856 A26 2.09576 0.00006 -0.00021 0.00025 0.00004 2.09581 A27 2.08470 0.00001 -0.00001 0.00002 0.00001 2.08471 A28 2.09825 0.00002 -0.00010 0.00011 0.00002 2.09826 A29 2.10024 -0.00002 0.00011 -0.00013 -0.00002 2.10021 A30 2.10186 0.00007 -0.00022 0.00028 0.00006 2.10192 A31 2.09449 -0.00001 0.00002 -0.00002 0.00000 2.09449 A32 2.08684 -0.00006 0.00021 -0.00027 -0.00006 2.08678 A33 2.10415 -0.00007 0.00026 -0.00032 -0.00006 2.10408 A34 2.07574 0.00001 0.00001 0.00001 0.00002 2.07576 A35 2.10330 0.00006 -0.00027 0.00031 0.00004 2.10334 A36 2.05358 -0.00089 0.00111 -0.00177 -0.00067 2.05291 A37 2.10149 0.00103 -0.00119 0.00227 0.00107 2.10256 A38 2.12795 -0.00015 0.00007 -0.00050 -0.00044 2.12752 A39 2.05895 0.00010 0.00002 -0.00029 -0.00027 2.05867 A40 2.14397 -0.00005 -0.00033 0.00079 0.00046 2.14444 A41 2.08026 -0.00004 0.00031 -0.00049 -0.00019 2.08007 A42 2.10140 -0.00001 -0.00014 0.00024 0.00010 2.10150 A43 2.06833 -0.00007 0.00040 -0.00055 -0.00015 2.06818 A44 2.11345 0.00007 -0.00025 0.00031 0.00006 2.11351 A45 2.09494 0.00001 -0.00002 0.00003 0.00001 2.09495 A46 2.09283 0.00002 -0.00013 0.00014 0.00001 2.09283 A47 2.09542 -0.00003 0.00015 -0.00017 -0.00002 2.09540 A48 2.09508 0.00004 -0.00003 0.00002 -0.00002 2.09506 A49 2.09494 -0.00003 0.00005 -0.00004 0.00001 2.09495 A50 2.09317 -0.00000 -0.00002 0.00003 0.00001 2.09318 A51 2.09469 -0.00003 0.00004 -0.00002 0.00002 2.09470 A52 2.09709 -0.00001 0.00013 -0.00015 -0.00002 2.09707 A53 2.09141 0.00004 -0.00017 0.00017 0.00000 2.09141 A54 2.10000 0.00003 -0.00014 0.00023 0.00009 2.10009 A55 2.11002 -0.00007 0.00006 -0.00000 0.00006 2.11007 A56 2.07315 0.00004 0.00007 -0.00021 -0.00014 2.07302 D1 1.06618 -0.00021 0.00239 -0.00181 0.00059 1.06676 D2 -2.10671 -0.00014 -0.01370 0.00535 -0.00833 -2.11504 D3 -3.10516 0.00011 0.00235 0.00204 0.00438 -3.10078 D4 0.00514 0.00018 -0.01374 0.00920 -0.00454 0.00060 D5 -1.08064 0.00009 0.00063 0.00338 0.00400 -1.07664 D6 2.02966 0.00016 -0.01546 0.01054 -0.00492 2.02474 D7 3.04488 0.00000 0.00020 -0.01255 -0.01235 3.03254 D8 -0.11590 -0.00005 -0.00174 -0.01253 -0.01426 -0.13016 D9 0.97535 -0.00027 0.00038 -0.01631 -0.01594 0.95941 D10 -2.18543 -0.00033 -0.00155 -0.01629 -0.01785 -2.20329 D11 -1.08190 0.00004 0.00152 -0.01599 -0.01447 -1.09638 D12 2.04050 -0.00001 -0.00042 -0.01597 -0.01639 2.02411 D13 3.11360 0.00002 -0.01377 0.00635 -0.00757 3.10603 D14 -0.05458 0.00004 -0.01009 0.00246 -0.00774 -0.06232 D15 0.00115 -0.00004 0.00110 -0.00031 0.00076 0.00191 D16 3.11616 -0.00002 0.00478 -0.00420 0.00059 3.11675 D17 -3.12038 0.00018 0.01137 -0.00374 0.00734 -3.11304 D18 -0.00421 0.00023 -0.00200 0.00204 0.00010 -0.00412 D19 0.00217 -0.00014 0.00015 -0.00144 -0.00130 0.00087 D20 3.13812 0.00003 0.00693 -0.00542 0.00151 3.13963 D21 -3.10881 -0.00017 -0.00408 0.00303 -0.00110 -3.10991 D22 0.02715 0.00000 0.00269 -0.00096 0.00170 0.02885 D23 -0.00491 0.00029 -0.00140 0.00279 0.00143 -0.00348 D24 -3.14142 0.00014 -0.00751 0.00639 -0.00110 3.14066 D25 -0.10453 -0.00011 -0.00103 -0.01002 -0.01107 -0.11560 D26 3.03662 -0.00010 -0.00021 -0.01040 -0.01063 3.02599 D27 3.03069 0.00009 0.00662 -0.01452 -0.00789 3.02280 D28 -0.11134 0.00010 0.00744 -0.01490 -0.00745 -0.11880 D29 0.00557 -0.00032 0.00206 -0.00296 -0.00095 0.00462 D30 3.13690 0.00000 0.00088 -0.00100 -0.00012 3.13678 D31 -0.01286 -0.00001 0.00057 -0.00162 -0.00105 -0.01391 D32 -0.00426 -0.00001 0.00007 -0.00062 -0.00055 -0.00481 D33 3.12917 -0.00002 -0.00024 -0.00124 -0.00148 3.12768 D34 -3.13830 -0.00002 -0.00103 0.00067 -0.00036 -3.13866 D35 0.00389 0.00000 -0.00052 0.00067 0.00015 0.00404 D36 0.00286 -0.00001 -0.00023 0.00029 0.00006 0.00293 D37 -3.13813 0.00001 0.00027 0.00030 0.00057 -3.13756 D38 0.00256 0.00001 -0.00003 0.00055 0.00052 0.00308 D39 3.13977 -0.00000 -0.00012 0.00003 -0.00009 3.13968 D40 -3.13094 0.00003 0.00028 0.00117 0.00145 -3.12949 D41 0.00627 0.00001 0.00019 0.00065 0.00084 0.00710 D42 0.00061 -0.00000 0.00015 -0.00014 0.00000 0.00061 D43 3.13985 -0.00001 0.00002 -0.00028 -0.00026 3.13959 D44 -3.13658 0.00001 0.00024 0.00038 0.00062 -3.13596 D45 0.00266 0.00001 0.00011 0.00025 0.00036 0.00302 D46 -0.00200 -0.00001 -0.00031 -0.00018 -0.00048 -0.00249 D47 3.13978 -0.00000 -0.00005 -0.00015 -0.00020 3.13958 D48 -3.14124 -0.00001 -0.00018 -0.00005 -0.00023 -3.14146 D49 0.00055 0.00000 0.00008 -0.00002 0.00006 0.00061 D50 0.00024 0.00002 0.00035 0.00010 0.00045 0.00069 D51 3.14122 0.00000 -0.00016 0.00010 -0.00006 3.14116 D52 -3.14155 0.00001 0.00010 0.00007 0.00017 -3.14138 D53 -0.00056 -0.00001 -0.00041 0.00007 -0.00034 -0.00091 D54 3.09537 0.00004 -0.01479 0.02287 0.00808 3.10345 D55 -0.04892 0.00008 -0.01702 0.02574 0.00873 -0.04020 D56 -0.02672 0.00008 -0.01280 0.02282 0.01001 -0.01671 D57 3.11217 0.00012 -0.01503 0.02569 0.01066 3.12283 D58 3.13993 0.00002 -0.00101 0.00134 0.00033 3.14026 D59 0.00112 0.00001 -0.00119 0.00147 0.00027 0.00139 D60 0.00093 -0.00002 0.00114 -0.00143 -0.00029 0.00065 D61 -3.13788 -0.00002 0.00096 -0.00130 -0.00035 -3.13822 D62 -3.13897 -0.00005 0.00311 -0.00418 -0.00108 -3.14005 D63 -0.00269 0.00000 -0.00003 0.00006 0.00002 -0.00267 D64 -0.00011 -0.00001 0.00085 -0.00127 -0.00043 -0.00054 D65 3.13617 0.00004 -0.00229 0.00297 0.00067 3.13684 D66 -0.00085 0.00003 -0.00210 0.00268 0.00058 -0.00027 D67 -3.14153 0.00003 -0.00094 0.00138 0.00044 -3.14109 D68 3.13789 0.00003 -0.00191 0.00255 0.00064 3.13853 D69 -0.00279 0.00003 -0.00075 0.00125 0.00050 -0.00229 D70 -0.00007 -0.00001 0.00108 -0.00123 -0.00016 -0.00023 D71 -3.14044 -0.00001 0.00060 -0.00075 -0.00015 -3.14059 D72 3.14061 -0.00000 -0.00009 0.00007 -0.00002 3.14059 D73 0.00024 -0.00000 -0.00056 0.00056 -0.00001 0.00023 D74 0.00089 -0.00003 0.00091 -0.00147 -0.00056 0.00033 D75 -3.13796 -0.00003 0.00066 -0.00108 -0.00041 -3.13838 D76 3.14126 -0.00003 0.00138 -0.00195 -0.00057 3.14069 D77 0.00241 -0.00002 0.00113 -0.00156 -0.00042 0.00198 D78 -0.00080 0.00004 -0.00187 0.00272 0.00085 0.00005 D79 -3.13719 -0.00002 0.00121 -0.00143 -0.00023 -3.13741 D80 3.13806 0.00003 -0.00162 0.00233 0.00071 3.13877 D81 0.00168 -0.00002 0.00145 -0.00182 -0.00037 0.00131 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.052914 0.001800 NO RMS Displacement 0.013089 0.001200 NO Predicted change in Energy=-2.033415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178520 1.108094 -0.141668 2 7 0 0.604888 1.097646 1.235008 3 6 0 1.297766 0.170299 1.929326 4 6 0 1.456539 0.713224 3.187816 5 7 0 0.849136 1.937805 3.182110 6 7 0 0.341987 2.171832 2.014426 7 6 0 2.123352 0.173209 4.376462 8 6 0 2.614894 -1.136891 4.402819 9 6 0 3.249650 -1.634340 5.533236 10 6 0 3.402497 -0.833616 6.660961 11 6 0 2.913370 0.468981 6.646398 12 6 0 2.280048 0.969973 5.516468 13 1 0 1.898864 1.982511 5.503840 14 1 0 3.025810 1.099888 7.520312 15 1 0 3.896204 -1.222878 7.543353 16 1 0 3.622012 -2.652040 5.535157 17 1 0 2.495209 -1.779227 3.538211 18 1 0 1.587756 -0.770699 1.498872 19 6 0 -0.771535 -0.042510 -0.499825 20 6 0 -1.381481 -0.037901 -1.862509 21 6 0 -2.212198 -1.108345 -2.213081 22 6 0 -2.806192 -1.154748 -3.464494 23 6 0 -2.578513 -0.131869 -4.382853 24 6 0 -1.755291 0.936777 -4.044719 25 6 0 -1.158737 0.985076 -2.790632 26 1 0 -0.524898 1.828082 -2.547264 27 1 0 -1.579416 1.734361 -4.756040 28 1 0 -3.043609 -0.167676 -5.360795 29 1 0 -3.448083 -1.986799 -3.727196 30 1 0 -2.379401 -1.891913 -1.485657 31 8 0 -0.991561 -0.927651 0.296703 32 1 0 -0.316175 2.068400 -0.295362 33 1 0 1.046601 1.075896 -0.806969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.441227 0.000000 3 C 2.534006 1.349863 0.000000 4 C 3.588135 2.164843 1.379773 0.000000 5 N 3.490794 2.134649 2.212422 1.366956 0.000000 6 N 2.409771 1.352954 2.219660 2.178671 1.294394 7 C 5.006983 3.609577 2.582649 1.465993 2.482721 8 C 5.623898 4.366726 3.092206 2.498188 3.749905 9 C 7.011228 5.738752 4.478252 3.771910 4.904130 10 C 7.774318 6.402917 5.275045 4.271089 5.128629 11 C 7.346136 5.916709 4.995013 3.760825 4.291830 12 C 6.037383 4.599278 3.804200 2.483285 2.904038 13 H 5.966234 4.547558 4.052478 2.677818 2.548403 14 H 8.173925 6.735422 5.925318 4.624137 4.925445 15 H 8.849528 7.484170 6.341145 5.354546 6.188294 16 H 7.630373 6.454027 5.135147 4.639428 5.855967 17 H 5.219691 4.141793 2.796968 2.722852 4.080770 18 H 2.864818 2.127525 1.074645 2.252061 3.273353 19 C 1.534526 2.490812 3.198136 4.374259 4.483845 20 C 2.590020 3.850940 4.647551 5.841603 5.858946 21 C 3.862498 4.969074 5.578022 6.778454 6.910781 22 C 5.007009 6.228488 6.905905 8.118708 8.191621 23 C 5.208300 6.573136 7.413531 8.620374 8.559263 24 C 4.359218 5.785486 6.752619 7.916779 7.746751 25 C 2.969916 4.396456 5.382962 6.531111 6.372824 26 H 2.607695 4.014416 5.109815 6.169290 5.892854 27 H 4.977447 6.408530 7.444366 8.565313 8.303823 28 H 6.264901 7.643114 8.491621 9.700828 9.621212 29 H 5.965452 7.110826 7.692360 8.897349 9.033665 30 H 4.165250 5.024486 5.425531 6.583504 6.846768 31 O 2.388622 2.744248 3.018605 4.128462 4.463696 32 H 1.091115 2.032918 3.340184 4.136610 3.669852 33 H 1.094179 2.089319 2.893182 4.032107 4.085905 6 7 8 9 10 6 N 0.000000 7 C 3.570290 0.000000 8 C 4.670993 1.399524 0.000000 9 C 5.943356 2.423615 1.388602 0.000000 10 C 6.323743 2.805146 2.410705 1.391504 0.000000 11 C 5.564790 2.421615 2.775168 2.403368 1.391480 12 C 4.179096 1.399642 2.406493 2.779003 2.413025 13 H 3.825666 2.143584 3.384615 3.860972 3.395647 14 H 6.218260 3.399552 3.858859 3.387415 2.149143 15 H 7.397672 3.888607 3.392949 2.151256 1.083461 16 H 6.813506 3.401557 2.142931 1.083683 2.149950 17 H 4.750700 2.157069 1.083728 2.137826 3.386579 18 H 3.236700 3.075443 3.101938 4.447905 5.472148 19 C 3.530538 5.674952 6.058175 7.423050 8.326178 20 C 4.783710 7.159133 7.512198 8.870910 9.806587 21 C 5.929185 7.991337 8.189736 9.492834 10.504708 22 C 7.141129 9.356520 9.554219 10.856444 11.881741 23 C 7.400103 9.946165 10.255221 11.599729 12.578980 24 C 6.529714 9.302860 9.734450 11.108434 12.014518 25 C 5.171957 7.924549 8.395759 9.776605 10.651061 26 H 4.656035 7.595381 8.182482 9.567134 10.358594 27 H 7.051409 9.977489 10.474780 11.854840 12.718564 28 H 8.445675 11.028502 11.326349 12.666338 13.657172 29 H 8.038971 10.068554 10.177385 11.434135 12.496962 30 H 6.014196 7.674891 7.758040 9.000968 10.045781 31 O 3.786254 5.249668 5.469048 6.775586 7.734363 32 H 2.403954 5.600802 6.398278 7.771612 8.404799 33 H 3.107703 5.370493 5.873487 7.238578 8.060177 11 12 13 14 15 11 C 0.000000 12 C 1.388824 0.000000 13 H 2.150683 1.081987 0.000000 14 H 1.083702 2.142062 2.472891 0.000000 15 H 2.152412 3.395412 4.292261 2.480597 0.000000 16 H 3.387891 3.862667 4.944622 4.286404 2.480027 17 H 3.858773 3.393802 4.286024 4.942466 4.279425 18 H 5.458121 4.432864 4.869982 6.467212 6.486073 19 C 8.056591 6.821514 6.875735 8.946927 9.374101 20 C 9.544851 8.298910 8.312991 10.428619 10.850270 21 C 10.356147 9.178541 9.273893 11.271733 11.511460 22 C 11.729451 10.537644 10.602404 12.639683 12.887958 23 C 12.335565 11.082248 11.057314 13.214045 13.614207 24 C 11.675411 10.377926 10.277227 12.515409 13.072373 25 C 10.291061 8.990738 8.896182 11.128305 11.714040 26 H 9.909201 8.580667 8.409444 10.700181 11.431319 27 H 12.320792 11.000189 10.836288 13.127051 13.784148 28 H 13.418778 12.163486 12.128134 14.295715 14.689843 29 H 12.414121 11.269396 11.382323 13.339616 13.473952 30 H 9.985868 8.884289 9.064644 10.921293 11.016072 31 O 7.584043 6.445956 6.628565 8.510623 8.745933 32 H 7.821518 6.459434 6.208423 8.555211 9.487998 33 H 7.707519 6.443482 6.432310 8.559290 9.117701 16 17 18 19 20 16 H 0.000000 17 H 2.453423 0.000000 18 H 4.895839 2.449388 0.000000 19 C 7.907839 5.476635 3.176681 0.000000 20 C 9.305597 6.872315 4.544474 1.492971 0.000000 21 C 9.821212 7.462380 5.322805 2.479267 1.399587 22 C 11.160529 8.805265 6.639975 3.763797 2.417335 23 C 11.965145 9.549852 7.236061 4.283814 2.791746 24 C 11.557207 9.107373 6.694986 3.806975 2.419044 25 C 10.266593 7.813254 5.387561 2.540405 1.399110 26 H 10.128864 7.691990 5.252445 2.784233 2.164374 27 H 12.337103 9.886478 7.445148 4.682447 3.398913 28 H 13.012469 10.605088 8.298687 5.367217 3.875244 29 H 11.671331 9.388926 7.358692 4.621698 3.397956 30 H 9.267502 7.000983 5.089486 2.641474 2.138977 31 O 7.190270 4.836333 2.850039 1.210926 2.367676 32 H 8.472711 6.115913 3.860662 2.169124 2.833254 33 H 7.794409 5.397293 3.003276 2.156569 2.872332 21 22 23 24 25 21 C 0.000000 22 C 1.386007 0.000000 23 C 2.407405 1.393378 0.000000 24 C 2.783198 2.411542 1.390696 0.000000 25 C 2.413661 2.783351 2.408007 1.389584 0.000000 26 H 3.403126 3.865603 3.380551 2.133228 1.082423 27 H 3.866269 3.394116 2.149484 1.083074 2.145047 28 H 3.388835 2.150961 1.083498 2.147472 3.389294 29 H 2.142810 1.083210 2.151000 3.393179 3.866561 30 H 1.082165 2.154381 3.395753 3.865204 3.386745 31 O 2.796716 4.182231 5.004990 4.786159 3.635672 32 H 4.167045 5.160646 5.164004 4.172445 2.847784 33 H 4.167474 5.184808 5.233268 4.284038 2.967606 26 27 28 29 30 26 H 0.000000 27 H 2.449384 0.000000 28 H 4.271172 2.475345 0.000000 29 H 4.948794 4.289227 2.478196 0.000000 30 H 4.290052 4.948256 4.293117 2.485072 0.000000 31 O 3.987478 5.741262 6.065949 4.831982 2.456157 32 H 2.274286 4.648118 6.172320 6.166925 4.621448 33 H 2.462523 4.787975 6.246088 6.173331 4.583230 31 32 33 31 O 0.000000 32 H 3.127781 0.000000 33 H 3.063723 1.761806 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322496 0.938622 0.456801 2 7 0 -0.090796 0.923601 0.174814 3 6 0 -1.035278 0.010576 0.485407 4 6 0 -2.214814 0.541212 0.004892 5 7 0 -1.915073 1.744700 -0.569859 6 7 0 -0.645997 1.977579 -0.466563 7 6 0 -3.579720 0.007611 0.042820 8 6 0 -3.842652 -1.285508 0.509059 9 6 0 -5.140921 -1.776847 0.545083 10 6 0 -6.201697 -0.986987 0.112466 11 6 0 -5.950312 0.298554 -0.357009 12 6 0 -4.653141 0.793474 -0.392134 13 1 0 -4.456119 1.792740 -0.757299 14 1 0 -6.769438 0.920834 -0.697909 15 1 0 -7.214269 -1.371538 0.139059 16 1 0 -5.324344 -2.781419 0.907795 17 1 0 -3.028291 -1.919580 0.839568 18 1 0 -0.799132 -0.914179 0.979296 19 6 0 2.086091 -0.238172 -0.165170 20 6 0 3.574677 -0.235333 -0.050852 21 6 0 4.274970 -1.328123 -0.574535 22 6 0 5.657960 -1.377253 -0.497456 23 6 0 6.360362 -0.334819 0.103762 24 6 0 5.674570 0.756094 0.626861 25 6 0 4.288015 0.807168 0.550686 26 1 0 3.774989 1.667537 0.960819 27 1 0 6.218868 1.568805 1.091930 28 1 0 7.441563 -0.372787 0.163183 29 1 0 6.191862 -2.226678 -0.905830 30 1 0 3.712437 -2.126757 -1.040175 31 8 0 1.487641 -1.141032 -0.706505 32 1 0 1.697448 1.883818 0.061139 33 1 0 1.492717 0.944676 1.537641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346976 0.1185619 0.1116479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.3185503623 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.99D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000428 0.000096 -0.000033 Ang= 0.05 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) = -857.220168798 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0040 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 -0.000891527 0.000822941 -0.000223260 2 7 0.000728947 0.000377429 -0.000047544 3 6 0.000306502 -0.000938542 -0.000093652 4 6 -0.000135911 -0.001017872 -0.000300644 5 7 0.000386292 0.001465430 0.001211143 6 7 -0.000978944 0.000574145 -0.000134494 7 6 -0.000086706 0.000089497 -0.000071347 8 6 0.000038726 -0.000095417 -0.000055109 9 6 0.000074131 -0.000118783 0.000037946 10 6 0.000062644 -0.000115959 0.000080408 11 6 -0.000094377 0.000109714 -0.000105058 12 6 0.000046671 0.000110025 0.000190497 13 1 -0.000019522 0.000037024 -0.000021145 14 1 -0.000006003 0.000025086 0.000012240 15 1 -0.000000482 0.000020919 0.000004002 16 1 -0.000003493 -0.000008042 -0.000020531 17 1 -0.000067376 0.000033751 -0.000072440 18 1 0.000156587 -0.000029928 -0.000038534 19 6 0.000087614 -0.000217601 -0.000185987 20 6 0.000059289 0.000295873 0.000288855 21 6 -0.000188809 -0.000154542 -0.000202160 22 6 0.000003940 -0.000109077 0.000122603 23 6 0.000011346 0.000047216 -0.000105221 24 6 0.000053393 0.000070138 -0.000064274 25 6 0.000008444 0.000111086 -0.000048977 26 1 0.000032787 -0.000034544 0.000027670 27 1 0.000016860 -0.000023114 -0.000027834 28 1 -0.000023400 -0.000003116 0.000001202 29 1 -0.000037492 0.000018872 -0.000012133 30 1 0.000058651 -0.000027864 0.000059468 31 8 -0.000107200 -0.000541330 -0.000009029 32 1 0.000316415 -0.000341970 0.000069411 33 1 0.000192002 -0.000431447 -0.000266070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465430 RMS 0.000331302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218355 RMS 0.000221587 Search for a local minimum. Step number 20 out of a maximum of 182 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 17 18 19 20 DE= -2.46D-05 DEPred=-2.03D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 3.3185D+00 1.4966D-01 Trust test= 1.21D+00 RLast= 4.99D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00118 0.00186 0.00242 0.00323 0.00913 Eigenvalues --- 0.01244 0.01288 0.01333 0.01607 0.01751 Eigenvalues --- 0.01761 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01771 0.01791 Eigenvalues --- 0.03535 0.03920 0.05120 0.05706 0.06006 Eigenvalues --- 0.09597 0.12966 0.15590 0.15930 0.15985 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16020 0.18110 0.19520 Eigenvalues --- 0.21957 0.21999 0.22002 0.22018 0.23410 Eigenvalues --- 0.23524 0.23697 0.24541 0.24880 0.25091 Eigenvalues --- 0.25633 0.27010 0.27483 0.28779 0.29617 Eigenvalues --- 0.30269 0.34763 0.34802 0.34808 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34821 0.34847 0.34928 0.35028 0.36896 Eigenvalues --- 0.37693 0.38220 0.38262 0.38531 0.38569 Eigenvalues --- 0.39447 0.41508 0.41737 0.41779 0.41790 Eigenvalues --- 0.41790 0.41794 0.41797 0.42605 0.43548 Eigenvalues --- 0.44707 0.48269 0.73617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-5.33127918D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.83516 -0.82901 0.74388 -0.07971 Iteration 1 RMS(Cart)= 0.02756085 RMS(Int)= 0.00017949 Iteration 2 RMS(Cart)= 0.00050304 RMS(Int)= 0.00009386 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72352 0.00067 0.00208 0.00008 0.00215 2.72568 R2 2.89983 0.00048 0.00113 -0.00003 0.00110 2.90094 R3 2.06191 -0.00045 -0.00153 -0.00062 -0.00214 2.05977 R4 2.06770 0.00033 0.00075 0.00049 0.00124 2.06894 R5 2.55087 0.00047 0.00139 -0.00036 0.00092 2.55179 R6 2.55671 0.00105 0.00090 0.00111 0.00191 2.55863 R7 2.60739 0.00021 -0.00024 0.00037 0.00017 2.60756 R8 2.03079 0.00008 -0.00020 0.00030 0.00010 2.03088 R9 2.58317 0.00122 0.00184 0.00074 0.00271 2.58588 R10 2.77033 -0.00007 -0.00001 -0.00029 -0.00030 2.77003 R11 2.44605 0.00088 0.00122 0.00069 0.00195 2.44800 R12 2.64472 0.00010 0.00019 -0.00000 0.00019 2.64491 R13 2.64494 0.00012 0.00031 -0.00002 0.00030 2.64524 R14 2.62408 0.00011 0.00019 0.00009 0.00028 2.62435 R15 2.04795 0.00005 0.00009 0.00003 0.00012 2.04807 R16 2.62956 0.00011 0.00007 0.00011 0.00018 2.62975 R17 2.04786 0.00001 0.00000 0.00000 0.00000 2.04787 R18 2.62952 0.00020 0.00023 0.00023 0.00046 2.62997 R19 2.04744 -0.00000 -0.00003 0.00001 -0.00003 2.04742 R20 2.62450 -0.00006 -0.00022 -0.00003 -0.00024 2.62425 R21 2.04790 0.00002 0.00007 0.00001 0.00008 2.04798 R22 2.04466 0.00004 0.00008 0.00005 0.00013 2.04479 R23 2.82131 -0.00003 0.00026 -0.00036 -0.00010 2.82121 R24 2.28832 0.00041 0.00028 0.00015 0.00043 2.28875 R25 2.64484 0.00023 0.00053 0.00015 0.00068 2.64552 R26 2.64393 0.00013 0.00047 -0.00017 0.00030 2.64424 R27 2.61917 -0.00001 -0.00020 -0.00004 -0.00024 2.61893 R28 2.04499 0.00005 0.00007 0.00007 0.00014 2.04513 R29 2.63310 0.00015 0.00008 0.00028 0.00036 2.63346 R30 2.04697 0.00001 0.00002 0.00001 0.00002 2.04700 R31 2.62803 0.00008 -0.00012 0.00022 0.00010 2.62813 R32 2.04751 0.00001 0.00001 0.00002 0.00003 2.04754 R33 2.62593 0.00008 0.00011 -0.00001 0.00010 2.62603 R34 2.04671 0.00000 -0.00001 0.00001 0.00000 2.04672 R35 2.04548 -0.00000 -0.00024 0.00016 -0.00008 2.04540 A1 1.98304 0.00075 0.00137 -0.00008 0.00128 1.98432 A2 1.84945 -0.00030 0.00217 -0.00075 0.00141 1.85086 A3 1.92398 -0.00005 -0.00372 0.00150 -0.00225 1.92173 A4 1.92447 -0.00001 0.00330 0.00160 0.00490 1.92936 A5 1.90414 -0.00058 -0.00470 -0.00257 -0.00726 1.89689 A6 1.87543 0.00017 0.00188 0.00044 0.00233 1.87776 A7 2.27596 -0.00035 -0.00067 -0.00064 -0.00053 2.27543 A8 2.07950 0.00012 -0.00220 0.00178 0.00036 2.07986 A9 1.92716 0.00023 0.00120 -0.00104 0.00051 1.92767 A10 1.83163 -0.00022 -0.00071 -0.00008 -0.00096 1.83067 A11 2.13416 0.00015 0.00071 -0.00033 0.00047 2.13464 A12 2.31699 0.00007 -0.00004 0.00055 0.00059 2.31758 A13 1.87294 0.00056 0.00043 0.00170 0.00215 1.87509 A14 2.27436 -0.00028 -0.00017 -0.00094 -0.00113 2.27323 A15 2.13589 -0.00028 -0.00025 -0.00075 -0.00102 2.13487 A16 1.91753 -0.00057 0.00020 -0.00263 -0.00237 1.91517 A17 1.87550 -0.00001 -0.00115 0.00206 0.00069 1.87619 A18 2.11747 -0.00013 -0.00041 -0.00030 -0.00071 2.11676 A19 2.09628 0.00007 0.00044 -0.00006 0.00038 2.09666 A20 2.06943 0.00007 -0.00003 0.00036 0.00033 2.06977 A21 2.10741 0.00000 0.00013 -0.00015 -0.00002 2.10739 A22 2.09558 -0.00010 -0.00065 -0.00022 -0.00086 2.09471 A23 2.08016 0.00009 0.00051 0.00036 0.00087 2.08103 A24 2.09881 -0.00006 -0.00017 -0.00012 -0.00028 2.09852 A25 2.08856 0.00001 0.00001 -0.00002 -0.00001 2.08855 A26 2.09581 0.00005 0.00016 0.00014 0.00029 2.09610 A27 2.08471 0.00001 -0.00001 0.00013 0.00012 2.08483 A28 2.09826 0.00002 0.00014 0.00001 0.00015 2.09841 A29 2.10021 -0.00003 -0.00013 -0.00014 -0.00027 2.09994 A30 2.10192 0.00005 0.00024 -0.00001 0.00022 2.10214 A31 2.09449 -0.00001 -0.00010 0.00000 -0.00010 2.09438 A32 2.08678 -0.00004 -0.00013 0.00001 -0.00012 2.08666 A33 2.10408 -0.00007 -0.00016 -0.00022 -0.00038 2.10371 A34 2.07576 0.00001 -0.00002 0.00009 0.00006 2.07582 A35 2.10334 0.00005 0.00018 0.00013 0.00032 2.10365 A36 2.05291 -0.00063 -0.00040 -0.00097 -0.00137 2.05154 A37 2.10256 0.00067 0.00078 0.00048 0.00127 2.10383 A38 2.12752 -0.00004 -0.00042 0.00047 0.00004 2.12756 A39 2.05867 0.00010 -0.00015 0.00014 -0.00001 2.05866 A40 2.14444 -0.00007 0.00079 -0.00047 0.00031 2.14475 A41 2.08007 -0.00003 -0.00064 0.00034 -0.00030 2.07977 A42 2.10150 -0.00000 0.00029 -0.00015 0.00014 2.10163 A43 2.06818 -0.00006 -0.00064 0.00004 -0.00060 2.06758 A44 2.11351 0.00006 0.00035 0.00011 0.00046 2.11397 A45 2.09495 0.00000 0.00006 -0.00008 -0.00002 2.09493 A46 2.09283 0.00002 0.00020 0.00003 0.00023 2.09306 A47 2.09540 -0.00003 -0.00026 0.00005 -0.00021 2.09520 A48 2.09506 0.00003 0.00001 0.00006 0.00007 2.09513 A49 2.09495 -0.00003 -0.00009 -0.00007 -0.00016 2.09479 A50 2.09318 -0.00000 0.00007 0.00001 0.00008 2.09326 A51 2.09470 -0.00002 -0.00006 -0.00001 -0.00007 2.09463 A52 2.09707 -0.00001 -0.00019 0.00011 -0.00008 2.09698 A53 2.09141 0.00003 0.00025 -0.00009 0.00015 2.09157 A54 2.10009 0.00002 0.00033 -0.00015 0.00018 2.10027 A55 2.11007 -0.00006 -0.00009 -0.00010 -0.00020 2.10988 A56 2.07302 0.00003 -0.00022 0.00024 0.00002 2.07304 D1 1.06676 -0.00020 0.01022 -0.00519 0.00502 1.07178 D2 -2.11504 -0.00008 0.02125 -0.00160 0.01964 -2.09541 D3 -3.10078 0.00004 0.01663 -0.00375 0.01287 -3.08790 D4 0.00060 0.00016 0.02766 -0.00017 0.02749 0.02809 D5 -1.07664 0.00005 0.01816 -0.00290 0.01526 -1.06138 D6 2.02474 0.00017 0.02919 0.00068 0.02988 2.05462 D7 3.03254 -0.00003 -0.02561 -0.00556 -0.03118 3.00136 D8 -0.13016 -0.00006 -0.02746 -0.00666 -0.03414 -0.16430 D9 0.95941 -0.00015 -0.03162 -0.00567 -0.03730 0.92211 D10 -2.20329 -0.00018 -0.03348 -0.00677 -0.04026 -2.24355 D11 -1.09638 -0.00000 -0.03303 -0.00560 -0.03862 -1.13500 D12 2.02411 -0.00003 -0.03489 -0.00671 -0.04158 1.98253 D13 3.10603 0.00010 0.00892 0.00299 0.01198 3.11801 D14 -0.06232 0.00010 0.00781 0.00775 0.01561 -0.04671 D15 0.00191 -0.00001 -0.00126 -0.00041 -0.00165 0.00027 D16 3.11675 -0.00002 -0.00237 0.00436 0.00199 3.11874 D17 -3.11304 0.00007 -0.00645 -0.00144 -0.00774 -3.12077 D18 -0.00412 0.00015 0.00268 0.00147 0.00413 0.00001 D19 0.00087 -0.00012 -0.00055 -0.00075 -0.00130 -0.00043 D20 3.13963 -0.00001 0.00011 0.00480 0.00490 -3.13865 D21 -3.10991 -0.00012 0.00071 -0.00621 -0.00548 -3.11540 D22 0.02885 -0.00001 0.00138 -0.00067 0.00072 0.02957 D23 -0.00348 0.00022 0.00226 0.00171 0.00395 0.00046 D24 3.14066 0.00013 0.00165 -0.00329 -0.00166 3.13901 D25 -0.11560 -0.00006 -0.00872 0.00250 -0.00622 -0.12181 D26 3.02599 -0.00006 -0.00809 0.00196 -0.00612 3.01988 D27 3.02280 0.00006 -0.00797 0.00877 0.00079 3.02359 D28 -0.11880 0.00006 -0.00733 0.00823 0.00089 -0.11790 D29 0.00462 -0.00023 -0.00301 -0.00194 -0.00491 -0.00029 D30 3.13678 -0.00001 0.00001 -0.00033 -0.00033 3.13645 D31 -0.01391 -0.00001 -0.00108 -0.00013 -0.00121 -0.01513 D32 -0.00481 -0.00000 -0.00062 0.00019 -0.00043 -0.00524 D33 3.12768 -0.00001 -0.00171 0.00040 -0.00131 3.12637 D34 -3.13866 0.00000 -0.00073 0.00060 -0.00013 -3.13879 D35 0.00404 0.00000 0.00023 -0.00022 0.00001 0.00404 D36 0.00293 -0.00000 -0.00011 0.00008 -0.00003 0.00290 D37 -3.13756 -0.00000 0.00084 -0.00074 0.00011 -3.13746 D38 0.00308 0.00001 0.00068 -0.00020 0.00048 0.00356 D39 3.13968 0.00000 -0.00012 0.00032 0.00020 3.13987 D40 -3.12949 0.00001 0.00177 -0.00040 0.00137 -3.12812 D41 0.00710 0.00001 0.00096 0.00012 0.00109 0.00819 D42 0.00061 -0.00000 -0.00001 -0.00007 -0.00008 0.00054 D43 3.13959 -0.00000 -0.00044 0.00047 0.00004 3.13963 D44 -3.13596 0.00000 0.00081 -0.00060 0.00021 -3.13575 D45 0.00302 0.00000 0.00038 -0.00005 0.00033 0.00334 D46 -0.00249 -0.00000 -0.00073 0.00035 -0.00038 -0.00287 D47 3.13958 0.00000 -0.00044 0.00043 -0.00001 3.13957 D48 -3.14146 -0.00001 -0.00030 -0.00020 -0.00049 3.14123 D49 0.00061 -0.00000 -0.00001 -0.00011 -0.00013 0.00048 D50 0.00069 0.00001 0.00079 -0.00035 0.00043 0.00112 D51 3.14116 0.00000 -0.00018 0.00048 0.00030 3.14146 D52 -3.14138 0.00000 0.00050 -0.00044 0.00006 -3.14131 D53 -0.00091 0.00000 -0.00047 0.00040 -0.00007 -0.00098 D54 3.10345 0.00002 0.01949 0.00286 0.02234 3.12579 D55 -0.04020 0.00006 0.02019 0.00734 0.02753 -0.01267 D56 -0.01671 0.00004 0.02134 0.00398 0.02532 0.00861 D57 3.12283 0.00008 0.02205 0.00846 0.03051 -3.12985 D58 3.14026 0.00002 0.00049 0.00155 0.00204 -3.14088 D59 0.00139 0.00002 0.00018 0.00185 0.00203 0.00342 D60 0.00065 -0.00002 -0.00019 -0.00276 -0.00295 -0.00230 D61 -3.13822 -0.00003 -0.00050 -0.00246 -0.00296 -3.14119 D62 -3.14005 -0.00005 -0.00367 -0.00085 -0.00452 3.13862 D63 -0.00267 -0.00001 0.00069 -0.00277 -0.00207 -0.00474 D64 -0.00054 -0.00001 -0.00295 0.00368 0.00073 0.00019 D65 3.13684 0.00004 0.00141 0.00177 0.00318 3.14002 D66 -0.00027 0.00003 0.00249 0.00017 0.00266 0.00240 D67 -3.14109 0.00003 0.00151 0.00134 0.00285 -3.13823 D68 3.13853 0.00003 0.00281 -0.00013 0.00268 3.14121 D69 -0.00229 0.00003 0.00184 0.00104 0.00287 0.00058 D70 -0.00023 -0.00001 -0.00167 0.00153 -0.00014 -0.00037 D71 -3.14059 -0.00001 -0.00072 0.00003 -0.00069 -3.14127 D72 3.14059 -0.00000 -0.00069 0.00036 -0.00033 3.14026 D73 0.00023 -0.00000 0.00026 -0.00114 -0.00088 -0.00065 D74 0.00033 -0.00002 -0.00146 -0.00061 -0.00207 -0.00174 D75 -3.13838 -0.00002 -0.00091 -0.00141 -0.00232 -3.14069 D76 3.14069 -0.00002 -0.00242 0.00089 -0.00152 3.13917 D77 0.00198 -0.00002 -0.00186 0.00009 -0.00177 0.00021 D78 0.00005 0.00003 0.00378 -0.00202 0.00176 0.00182 D79 -3.13741 -0.00001 -0.00049 -0.00014 -0.00063 -3.13804 D80 3.13877 0.00003 0.00323 -0.00122 0.00201 3.14078 D81 0.00131 -0.00001 -0.00104 0.00065 -0.00038 0.00092 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.105154 0.001800 NO RMS Displacement 0.027518 0.001200 NO Predicted change in Energy=-2.450098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203924 1.089440 -0.155778 2 7 0 0.623993 1.085912 1.224060 3 6 0 1.321467 0.165330 1.923700 4 6 0 1.455640 0.706244 3.186011 5 7 0 0.831991 1.924235 3.178549 6 7 0 0.333387 2.153089 2.005026 7 6 0 2.119588 0.173064 4.379142 8 6 0 2.628593 -1.130443 4.406239 9 6 0 3.261029 -1.622201 5.540621 10 6 0 3.393341 -0.822197 6.671568 11 6 0 2.886202 0.473744 6.656195 12 6 0 2.255736 0.969220 5.522400 13 1 0 1.860815 1.976545 5.508948 14 1 0 2.982687 1.103806 7.532672 15 1 0 3.885151 -1.206572 7.557140 16 1 0 3.647244 -2.634727 5.542983 17 1 0 2.523324 -1.771755 3.538920 18 1 0 1.633510 -0.768359 1.492624 19 6 0 -0.740788 -0.065703 -0.515955 20 6 0 -1.374114 -0.043742 -1.867704 21 6 0 -2.222034 -1.103023 -2.212392 22 6 0 -2.836166 -1.134543 -3.454371 23 6 0 -2.609463 -0.109387 -4.370719 24 6 0 -1.767114 0.946606 -4.039807 25 6 0 -1.152360 0.981296 -2.794028 26 1 0 -0.503324 1.814229 -2.556285 27 1 0 -1.590363 1.744681 -4.750361 28 1 0 -3.089904 -0.134003 -5.341580 29 1 0 -3.493216 -1.956430 -3.711586 30 1 0 -2.385849 -1.889525 -1.487259 31 8 0 -0.935916 -0.968339 0.267668 32 1 0 -0.285946 2.049337 -0.319131 33 1 0 1.076947 1.047120 -0.815098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442367 0.000000 3 C 2.535175 1.350347 0.000000 4 C 3.589037 2.164494 1.379862 0.000000 5 N 3.494150 2.136837 2.215395 1.368391 0.000000 6 N 2.411884 1.353967 2.221283 2.178884 1.295428 7 C 5.007496 3.608967 2.581909 1.465835 2.483129 8 C 5.623069 4.365423 3.090406 2.497638 3.750474 9 C 7.010553 5.737642 4.476526 3.771641 4.904775 10 C 7.774278 6.401993 5.273531 4.270823 5.128800 11 C 7.346883 5.916117 4.994000 3.760684 4.291589 12 C 6.038716 4.599123 3.803911 2.483551 2.903919 13 H 5.968364 4.547881 4.052826 2.678408 2.547936 14 H 8.175207 6.735158 5.924606 4.624218 4.925139 15 H 8.849419 7.483217 6.339577 5.354266 6.188360 16 H 7.629007 6.452619 5.133105 4.639023 5.856648 17 H 5.216977 4.139118 2.793868 2.721208 4.080541 18 H 2.865723 2.128280 1.074697 2.252476 3.276406 19 C 1.535110 2.493291 3.202841 4.373185 4.481389 20 C 2.589401 3.850657 4.656674 5.840379 5.848461 21 C 3.862878 4.969961 5.592171 6.778015 6.895912 22 C 5.006892 6.228230 6.920927 8.118052 8.173562 23 C 5.207501 6.571570 7.426129 8.619425 8.542287 24 C 4.357875 5.783173 6.761149 7.915577 7.734065 25 C 2.968428 4.394475 5.389116 6.529792 6.363840 26 H 2.605370 4.011521 5.110674 6.167587 5.889269 27 H 4.975841 6.405549 7.450919 8.564022 8.292626 28 H 6.264077 7.641260 8.504945 9.699886 9.602614 29 H 5.965730 7.111108 7.709701 8.897070 9.013375 30 H 4.165813 5.026294 5.440704 6.582895 6.831472 31 O 2.390187 2.750991 3.020501 4.128013 4.468300 32 H 1.089981 2.034113 3.341190 4.137999 3.674125 33 H 1.094835 2.089219 2.887621 4.033420 4.096162 6 7 8 9 10 6 N 0.000000 7 C 3.570356 0.000000 8 C 4.670693 1.399625 0.000000 9 C 5.943428 2.423819 1.388749 0.000000 10 C 6.323943 2.805032 2.410720 1.391602 0.000000 11 C 5.565109 2.421379 2.775262 2.403745 1.391721 12 C 4.179580 1.399799 2.406953 2.779642 2.413277 13 H 3.826444 2.143821 3.385088 3.861681 3.396068 14 H 6.218895 3.399407 3.858994 3.387752 2.149332 15 H 7.397859 3.888480 3.393068 2.151424 1.083448 16 H 6.813366 3.401756 2.143060 1.083685 2.150217 17 H 4.749006 2.156687 1.083792 2.138546 3.387044 18 H 3.238477 3.074823 3.100072 4.445688 5.470042 19 C 3.525938 5.674570 6.059241 7.424240 8.326091 20 C 4.768613 7.160730 7.520968 8.880280 9.810902 21 C 5.909235 7.995399 8.205828 9.510138 10.513612 22 C 7.117557 9.361265 9.573547 10.877660 11.892812 23 C 7.377621 9.950065 10.272039 11.618345 12.588640 24 C 6.512121 9.305027 9.745361 11.120503 12.020504 25 C 5.158630 7.925482 8.402315 9.783791 10.654271 26 H 4.649782 7.594290 8.182710 9.567617 10.357993 27 H 7.035828 9.979056 10.483762 11.864915 12.723468 28 H 8.421540 11.032930 11.345223 12.687450 13.668277 29 H 8.013157 10.074632 10.200877 11.460142 12.510837 30 H 5.994416 7.679056 7.775227 9.019412 10.055082 31 O 3.791155 5.248155 5.464410 6.770961 7.731349 32 H 2.407498 5.601854 6.398020 7.771610 8.405518 33 H 3.119159 5.369470 5.866153 7.231227 8.056686 11 12 13 14 15 11 C 0.000000 12 C 1.388696 0.000000 13 H 2.150815 1.082057 0.000000 14 H 1.083743 2.141907 2.473000 0.000000 15 H 2.152454 3.395472 4.292465 2.480501 0.000000 16 H 3.388364 3.863308 4.945332 4.286855 2.480534 17 H 3.858931 3.393927 4.285986 4.942663 4.280198 18 H 5.456604 4.432318 4.870013 6.465869 6.483847 19 C 8.055173 6.819968 6.873033 8.944966 9.374207 20 C 9.543320 8.295514 8.304296 10.424282 10.855401 21 C 10.355294 9.174510 9.261344 11.266122 11.521813 22 C 11.728412 10.532602 10.586860 12.632671 12.900956 23 C 12.334311 11.077336 11.042750 13.207374 13.625625 24 C 11.673963 10.373989 10.266517 12.510300 13.079505 25 C 10.289525 8.987672 8.888710 11.124494 11.717933 26 H 9.907350 8.578555 8.406158 10.697852 11.430893 27 H 12.319272 10.996520 10.826718 13.122363 13.790059 28 H 13.417519 12.158085 12.111895 14.288279 14.703019 29 H 12.413445 11.263941 11.364515 13.331756 13.490247 30 H 9.984759 8.879868 9.051385 10.915144 11.026922 31 O 7.582973 6.446161 6.630616 8.510554 8.742760 32 H 7.823056 6.461446 6.211311 8.557383 9.488658 33 H 7.708592 6.446665 6.439863 8.562729 9.113699 16 17 18 19 20 16 H 0.000000 17 H 2.454421 0.000000 18 H 4.893246 2.446610 0.000000 19 C 7.909832 5.477870 3.188324 0.000000 20 C 9.319095 6.885321 4.567569 1.492920 0.000000 21 C 9.845831 7.486202 5.357645 2.479520 1.399948 22 C 11.190958 8.833816 6.677190 3.763950 2.417634 23 C 11.991882 9.574517 7.267452 4.284047 2.792039 24 C 11.574588 9.123292 6.716632 3.807315 2.419352 25 C 10.277041 7.822799 5.403495 2.540711 1.399269 26 H 10.130082 7.692295 5.256376 2.784507 2.164364 27 H 12.351707 9.899491 7.462144 4.682890 3.399254 28 H 13.042871 10.632678 8.331830 5.367463 3.875551 29 H 11.708685 9.423518 7.401259 4.621987 3.398363 30 H 9.293968 7.026829 5.127569 2.641209 2.138987 31 O 7.184090 4.828345 2.853499 1.211153 2.367850 32 H 8.472002 6.113698 3.860853 2.172330 2.821909 33 H 7.783805 5.384750 2.988530 2.152213 2.881955 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407445 1.393569 0.000000 24 C 2.783411 2.411802 1.390746 0.000000 25 C 2.413895 2.783529 2.408048 1.389637 0.000000 26 H 3.403320 3.865743 3.380575 2.133254 1.082380 27 H 3.866486 3.394340 2.149479 1.083075 2.145190 28 H 3.388807 2.151051 1.083513 2.147580 3.389394 29 H 2.142846 1.083223 2.151057 3.393343 3.866750 30 H 1.082238 2.154603 3.396063 3.865485 3.386851 31 O 2.796951 4.182362 5.005317 4.786673 3.636194 32 H 4.155749 5.144944 5.145308 4.153710 2.831343 33 H 4.178376 5.199796 5.250674 4.300876 2.981662 26 27 28 29 30 26 H 0.000000 27 H 2.449584 0.000000 28 H 4.271284 2.475402 0.000000 29 H 4.948944 4.289304 2.478061 0.000000 30 H 4.290048 4.948544 4.293407 2.485632 0.000000 31 O 3.988048 5.741898 6.066254 4.832243 2.455740 32 H 2.259953 4.629268 6.152572 6.151545 4.613974 33 H 2.473347 4.804938 6.264722 6.188485 4.589842 31 32 33 31 O 0.000000 32 H 3.142159 0.000000 33 H 3.047306 1.762925 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322348 0.922974 0.484799 2 7 0 -0.090714 0.915456 0.195624 3 6 0 -1.042432 0.009501 0.506936 4 6 0 -2.213389 0.538124 0.003509 5 7 0 -1.903871 1.734756 -0.583659 6 7 0 -0.633651 1.962173 -0.469831 7 6 0 -3.581081 0.011804 0.036286 8 6 0 -3.853527 -1.274347 0.516433 9 6 0 -5.154370 -1.759555 0.548096 10 6 0 -6.207853 -0.970361 0.096541 11 6 0 -5.946635 0.308138 -0.387293 12 6 0 -4.647230 0.797119 -0.417637 13 1 0 -4.442520 1.790882 -0.793637 14 1 0 -6.760143 0.929615 -0.742919 15 1 0 -7.222466 -1.349685 0.119598 16 1 0 -5.345204 -2.758659 0.921924 17 1 0 -3.043925 -1.907477 0.860374 18 1 0 -0.816620 -0.907647 1.019595 19 6 0 2.084562 -0.258089 -0.132198 20 6 0 3.574780 -0.239586 -0.044352 21 6 0 4.277618 -1.321839 -0.587124 22 6 0 5.661976 -1.357573 -0.532894 23 6 0 6.363612 -0.313646 0.067070 24 6 0 5.675523 0.765315 0.611637 25 6 0 4.287543 0.804189 0.556029 26 1 0 3.772590 1.655030 0.983157 27 1 0 6.219140 1.577975 1.077593 28 1 0 7.445947 -0.341568 0.109135 29 1 0 6.197913 -2.197389 -0.958163 30 1 0 3.715068 -2.122695 -1.049084 31 8 0 1.485039 -1.176802 -0.645451 32 1 0 1.703889 1.868138 0.098596 33 1 0 1.484993 0.918199 1.567475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3426981 0.1184418 0.1116443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1405745686 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.00D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.18D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001100 0.000132 0.000288 Ang= 0.13 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) = -857.220220593 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0041 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 0.000137995 -0.000027682 0.000283821 2 7 -0.000012550 0.000370646 0.000095112 3 6 -0.000066458 0.000004103 0.000042254 4 6 0.000331431 -0.000126713 0.000014118 5 7 -0.000001410 -0.000228195 -0.000379281 6 7 -0.000255891 0.000314256 -0.000051353 7 6 -0.000138961 -0.000032345 0.000032071 8 6 0.000002106 -0.000002368 0.000053106 9 6 -0.000003058 -0.000011066 -0.000010369 10 6 0.000014214 -0.000014131 0.000005065 11 6 0.000027967 0.000004718 -0.000017735 12 6 -0.000009438 -0.000002341 0.000040296 13 1 0.000007128 -0.000011933 -0.000007853 14 1 -0.000002186 -0.000003780 0.000003323 15 1 -0.000004508 0.000000052 0.000004075 16 1 -0.000000286 -0.000001274 0.000002001 17 1 0.000018473 -0.000000943 0.000008999 18 1 0.000043939 -0.000006512 0.000020166 19 6 -0.000140408 -0.000176399 -0.000032606 20 6 0.000085917 -0.000029783 -0.000042501 21 6 -0.000029962 -0.000006370 0.000009603 22 6 -0.000042476 0.000022514 0.000022740 23 6 0.000044942 -0.000012952 -0.000033828 24 6 -0.000015949 -0.000012839 -0.000039336 25 6 -0.000028028 0.000052242 0.000046537 26 1 -0.000002954 0.000001371 0.000001151 27 1 -0.000000718 -0.000002572 -0.000001146 28 1 -0.000011019 0.000003878 0.000009051 29 1 0.000007883 -0.000003984 -0.000009408 30 1 0.000004768 0.000003185 0.000007493 31 8 -0.000009734 -0.000018393 -0.000066130 32 1 0.000060375 0.000008842 0.000085750 33 1 -0.000011144 -0.000053232 -0.000095184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379281 RMS 0.000094180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382643 RMS 0.000067906 Search for a local minimum. Step number 21 out of a maximum of 182 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 17 18 19 20 21 DE= -5.18D-05 DEPred=-2.45D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 3.3185D+00 3.6212D-01 Trust test= 2.11D+00 RLast= 1.21D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00127 0.00181 0.00242 0.00323 0.00796 Eigenvalues --- 0.01278 0.01311 0.01336 0.01592 0.01746 Eigenvalues --- 0.01762 0.01762 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01774 0.01790 Eigenvalues --- 0.03484 0.03981 0.05113 0.05621 0.05974 Eigenvalues --- 0.09596 0.12890 0.15569 0.15929 0.15982 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16022 0.17891 0.18805 Eigenvalues --- 0.21936 0.21998 0.22001 0.22013 0.23411 Eigenvalues --- 0.23525 0.23643 0.24713 0.24857 0.25089 Eigenvalues --- 0.25600 0.26729 0.27702 0.28687 0.29877 Eigenvalues --- 0.31440 0.34674 0.34770 0.34804 0.34808 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34822 0.34827 0.34852 0.34934 0.36168 Eigenvalues --- 0.37614 0.38225 0.38261 0.38531 0.38569 Eigenvalues --- 0.39347 0.41428 0.41746 0.41778 0.41790 Eigenvalues --- 0.41791 0.41797 0.41798 0.42581 0.43642 Eigenvalues --- 0.44786 0.48384 0.73732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 RFO step: Lambda=-5.76253286D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74309 1.11945 -0.82305 -0.36430 0.38976 RFO-DIIS coefs: -0.06495 Iteration 1 RMS(Cart)= 0.00640652 RMS(Int)= 0.00004629 Iteration 2 RMS(Cart)= 0.00002302 RMS(Int)= 0.00004537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72568 -0.00015 0.00025 -0.00065 -0.00040 2.72528 R2 2.90094 0.00025 0.00053 0.00010 0.00063 2.90157 R3 2.05977 -0.00003 -0.00016 -0.00003 -0.00020 2.05957 R4 2.06894 0.00005 -0.00010 0.00024 0.00014 2.06908 R5 2.55179 0.00014 0.00033 -0.00002 0.00026 2.55204 R6 2.55863 -0.00003 -0.00034 0.00028 -0.00011 2.55852 R7 2.60756 -0.00017 -0.00020 -0.00017 -0.00035 2.60721 R8 2.03088 0.00001 -0.00011 0.00014 0.00003 2.03091 R9 2.58588 0.00008 -0.00003 0.00018 0.00021 2.58609 R10 2.77003 0.00008 0.00011 0.00001 0.00013 2.77016 R11 2.44800 -0.00002 -0.00007 -0.00006 -0.00011 2.44789 R12 2.64491 0.00003 0.00003 0.00000 0.00004 2.64494 R13 2.64524 0.00002 0.00006 -0.00004 0.00003 2.64526 R14 2.62435 -0.00000 0.00000 -0.00003 -0.00003 2.62433 R15 2.04807 -0.00001 0.00000 -0.00002 -0.00002 2.04805 R16 2.62975 -0.00001 -0.00003 -0.00002 -0.00006 2.62969 R17 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 R18 2.62997 0.00000 -0.00004 0.00003 -0.00001 2.62996 R19 2.04742 0.00000 -0.00001 0.00001 -0.00000 2.04742 R20 2.62425 0.00002 -0.00003 0.00003 -0.00001 2.62425 R21 2.04798 0.00000 0.00001 -0.00001 0.00000 2.04798 R22 2.04479 -0.00001 -0.00001 -0.00002 -0.00003 2.04477 R23 2.82121 0.00002 0.00010 0.00005 0.00015 2.82136 R24 2.28875 -0.00003 -0.00007 -0.00012 -0.00019 2.28856 R25 2.64552 0.00002 0.00004 -0.00002 0.00002 2.64554 R26 2.64424 0.00002 0.00012 -0.00009 0.00004 2.64427 R27 2.61893 0.00001 -0.00004 0.00000 -0.00004 2.61890 R28 2.04513 0.00000 -0.00001 0.00001 0.00000 2.04514 R29 2.63346 0.00001 -0.00007 0.00007 0.00000 2.63347 R30 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04699 R31 2.62813 -0.00001 -0.00010 0.00005 -0.00004 2.62809 R32 2.04754 -0.00000 -0.00000 -0.00001 -0.00001 2.04753 R33 2.62603 0.00004 0.00002 0.00003 0.00005 2.62608 R34 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R35 2.04540 -0.00000 -0.00009 0.00007 -0.00001 2.04539 A1 1.98432 0.00026 -0.00022 0.00095 0.00073 1.98505 A2 1.85086 -0.00018 0.00067 -0.00124 -0.00057 1.85029 A3 1.92173 0.00003 -0.00132 0.00169 0.00035 1.92208 A4 1.92936 0.00001 0.00014 0.00023 0.00037 1.92973 A5 1.89689 -0.00016 0.00028 -0.00132 -0.00104 1.89585 A6 1.87776 0.00004 0.00050 -0.00033 0.00017 1.87794 A7 2.27543 -0.00019 -0.00013 -0.00117 -0.00093 2.27450 A8 2.07986 -0.00000 -0.00111 0.00117 0.00044 2.08030 A9 1.92767 0.00020 0.00039 0.00000 0.00056 1.92823 A10 1.83067 0.00002 0.00002 0.00009 0.00003 1.83070 A11 2.13464 0.00003 0.00016 -0.00007 0.00014 2.13478 A12 2.31758 -0.00005 -0.00022 0.00001 -0.00017 2.31741 A13 1.87509 -0.00022 -0.00056 -0.00006 -0.00061 1.87448 A14 2.27323 0.00013 0.00032 0.00014 0.00045 2.27368 A15 2.13487 0.00009 0.00024 -0.00007 0.00016 2.13503 A16 1.91517 0.00038 0.00088 0.00011 0.00102 1.91618 A17 1.87619 -0.00038 -0.00074 -0.00014 -0.00100 1.87519 A18 2.11676 0.00002 0.00004 0.00001 0.00005 2.11681 A19 2.09666 0.00003 0.00009 -0.00000 0.00009 2.09675 A20 2.06977 -0.00005 -0.00013 -0.00001 -0.00014 2.06963 A21 2.10739 0.00004 0.00008 0.00005 0.00013 2.10752 A22 2.09471 -0.00001 -0.00005 -0.00000 -0.00005 2.09466 A23 2.08103 -0.00003 -0.00003 -0.00004 -0.00007 2.08096 A24 2.09852 -0.00000 0.00001 -0.00003 -0.00003 2.09850 A25 2.08855 0.00000 0.00001 0.00000 0.00001 2.08856 A26 2.09610 -0.00000 -0.00002 0.00003 0.00001 2.09611 A27 2.08483 -0.00001 -0.00004 0.00000 -0.00004 2.08479 A28 2.09841 0.00001 0.00003 0.00002 0.00005 2.09847 A29 2.09994 0.00000 0.00001 -0.00002 -0.00001 2.09993 A30 2.10214 0.00002 0.00004 0.00001 0.00006 2.10220 A31 2.09438 -0.00001 -0.00003 -0.00003 -0.00006 2.09432 A32 2.08666 -0.00000 -0.00001 0.00001 0.00000 2.08667 A33 2.10371 0.00001 0.00005 -0.00002 0.00003 2.10373 A34 2.07582 -0.00001 -0.00003 -0.00002 -0.00006 2.07576 A35 2.10365 0.00000 -0.00001 0.00005 0.00003 2.10369 A36 2.05154 -0.00006 0.00043 -0.00080 -0.00036 2.05118 A37 2.10383 0.00010 -0.00033 0.00063 0.00030 2.10413 A38 2.12756 -0.00003 -0.00010 0.00013 0.00003 2.12759 A39 2.05866 -0.00002 0.00000 -0.00013 -0.00012 2.05854 A40 2.14475 0.00002 0.00020 -0.00004 0.00017 2.14491 A41 2.07977 -0.00000 -0.00021 0.00017 -0.00004 2.07973 A42 2.10163 0.00000 0.00009 -0.00007 0.00002 2.10166 A43 2.06758 -0.00001 -0.00014 0.00004 -0.00009 2.06748 A44 2.11397 0.00001 0.00005 0.00002 0.00007 2.11404 A45 2.09493 0.00001 0.00004 -0.00002 0.00001 2.09494 A46 2.09306 0.00000 0.00004 -0.00001 0.00004 2.09310 A47 2.09520 -0.00001 -0.00008 0.00003 -0.00005 2.09515 A48 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09513 A49 2.09479 -0.00000 -0.00001 -0.00002 -0.00003 2.09476 A50 2.09326 0.00000 0.00002 0.00001 0.00003 2.09329 A51 2.09463 0.00000 -0.00002 0.00002 0.00001 2.09464 A52 2.09698 -0.00000 -0.00007 0.00005 -0.00002 2.09696 A53 2.09157 0.00000 0.00009 -0.00007 0.00001 2.09158 A54 2.10027 -0.00001 0.00011 -0.00011 -0.00000 2.10027 A55 2.10988 0.00000 -0.00002 0.00004 0.00002 2.10990 A56 2.07304 0.00000 -0.00008 0.00007 -0.00002 2.07302 D1 1.07178 -0.00002 0.00581 -0.00007 0.00573 1.07751 D2 -2.09541 0.00000 0.01020 -0.00003 0.01016 -2.08525 D3 -3.08790 0.00002 0.00630 -0.00007 0.00624 -3.08167 D4 0.02809 0.00005 0.01069 -0.00002 0.01067 0.03876 D5 -1.06138 -0.00002 0.00659 -0.00029 0.00631 -1.05507 D6 2.05462 0.00001 0.01098 -0.00024 0.01074 2.06536 D7 3.00136 -0.00005 -0.00294 -0.00069 -0.00364 2.99771 D8 -0.16430 -0.00007 -0.00284 -0.00220 -0.00504 -0.16934 D9 0.92211 -0.00000 -0.00376 0.00010 -0.00367 0.91845 D10 -2.24355 -0.00002 -0.00366 -0.00141 -0.00506 -2.24861 D11 -1.13500 0.00004 -0.00463 0.00116 -0.00347 -1.13847 D12 1.98253 0.00003 -0.00452 -0.00035 -0.00486 1.97766 D13 3.11801 0.00003 0.00352 -0.00037 0.00318 3.12119 D14 -0.04671 0.00001 0.00251 0.00096 0.00349 -0.04321 D15 0.00027 0.00001 -0.00052 -0.00043 -0.00094 -0.00068 D16 3.11874 -0.00001 -0.00154 0.00090 -0.00064 3.11810 D17 -3.12077 -0.00002 -0.00327 0.00078 -0.00243 -3.12320 D18 0.00001 0.00000 0.00036 0.00080 0.00115 0.00116 D19 -0.00043 -0.00001 0.00048 -0.00008 0.00040 -0.00003 D20 -3.13865 -0.00007 -0.00086 -0.00244 -0.00330 3.14124 D21 -3.11540 0.00001 0.00164 -0.00161 0.00004 -3.11535 D22 0.02957 -0.00005 0.00030 -0.00397 -0.00366 0.02591 D23 0.00046 0.00002 -0.00028 0.00058 0.00029 0.00076 D24 3.13901 0.00007 0.00093 0.00271 0.00364 -3.14054 D25 -0.12181 0.00003 0.00038 0.00283 0.00321 -0.11860 D26 3.01988 0.00003 0.00069 0.00209 0.00278 3.02265 D27 3.02359 -0.00003 -0.00113 0.00016 -0.00097 3.02262 D28 -0.11790 -0.00004 -0.00083 -0.00058 -0.00141 -0.11931 D29 -0.00029 -0.00001 -0.00005 -0.00083 -0.00087 -0.00116 D30 3.13645 -0.00001 0.00025 -0.00061 -0.00036 3.13609 D31 -0.01513 -0.00000 0.00013 -0.00014 -0.00001 -0.01514 D32 -0.00524 -0.00000 -0.00006 0.00012 0.00006 -0.00517 D33 3.12637 0.00001 -0.00017 0.00059 0.00042 3.12679 D34 -3.13879 0.00001 -0.00042 0.00104 0.00062 -3.13816 D35 0.00404 0.00000 0.00001 0.00017 0.00017 0.00422 D36 0.00290 0.00001 -0.00012 0.00032 0.00020 0.00310 D37 -3.13746 -0.00000 0.00031 -0.00056 -0.00025 -3.13770 D38 0.00356 -0.00000 0.00010 -0.00028 -0.00018 0.00338 D39 3.13987 0.00000 -0.00010 0.00014 0.00004 3.13991 D40 -3.12812 -0.00001 0.00022 -0.00075 -0.00053 -3.12866 D41 0.00819 -0.00001 0.00001 -0.00032 -0.00031 0.00788 D42 0.00054 0.00000 0.00003 0.00001 0.00004 0.00058 D43 3.13963 0.00000 -0.00018 0.00023 0.00005 3.13969 D44 -3.13575 -0.00000 0.00023 -0.00042 -0.00019 -3.13594 D45 0.00334 -0.00000 0.00003 -0.00020 -0.00017 0.00317 D46 -0.00287 0.00000 -0.00020 0.00043 0.00023 -0.00264 D47 3.13957 -0.00000 -0.00019 0.00017 -0.00003 3.13954 D48 3.14123 0.00001 0.00001 0.00021 0.00021 3.14144 D49 0.00048 -0.00000 0.00001 -0.00006 -0.00005 0.00044 D50 0.00112 -0.00001 0.00025 -0.00060 -0.00035 0.00077 D51 3.14146 0.00000 -0.00018 0.00029 0.00011 3.14156 D52 -3.14131 -0.00000 0.00024 -0.00033 -0.00010 -3.14141 D53 -0.00098 0.00001 -0.00019 0.00056 0.00036 -0.00062 D54 3.12579 -0.00000 0.00178 -0.00200 -0.00022 3.12557 D55 -0.01267 -0.00002 0.00043 -0.00130 -0.00087 -0.01354 D56 0.00861 0.00001 0.00166 -0.00047 0.00119 0.00980 D57 -3.12985 -0.00001 0.00032 0.00022 0.00054 -3.12930 D58 -3.14088 -0.00000 -0.00044 0.00033 -0.00011 -3.14100 D59 0.00342 -0.00001 -0.00062 0.00033 -0.00030 0.00312 D60 -0.00230 0.00002 0.00085 -0.00034 0.00051 -0.00179 D61 -3.14119 0.00001 0.00067 -0.00034 0.00033 -3.14086 D62 3.13862 -0.00000 -0.00034 0.00006 -0.00028 3.13834 D63 -0.00474 0.00001 0.00092 -0.00075 0.00017 -0.00458 D64 0.00019 -0.00003 -0.00170 0.00077 -0.00093 -0.00074 D65 3.14002 -0.00001 -0.00044 -0.00005 -0.00049 3.13953 D66 0.00240 0.00001 0.00038 -0.00007 0.00032 0.00271 D67 -3.13823 -0.00001 -0.00007 -0.00009 -0.00016 -3.13839 D68 3.14121 0.00001 0.00057 -0.00007 0.00050 -3.14148 D69 0.00058 -0.00000 0.00012 -0.00010 0.00002 0.00060 D70 -0.00037 -0.00002 -0.00079 0.00007 -0.00072 -0.00109 D71 -3.14127 -0.00000 -0.00014 0.00005 -0.00008 -3.14136 D72 3.14026 -0.00000 -0.00033 0.00009 -0.00024 3.14002 D73 -0.00065 0.00001 0.00032 0.00008 0.00039 -0.00025 D74 -0.00174 0.00001 -0.00006 0.00036 0.00030 -0.00144 D75 -3.14069 0.00001 0.00025 0.00009 0.00034 -3.14035 D76 3.13917 -0.00001 -0.00071 0.00037 -0.00034 3.13883 D77 0.00021 -0.00000 -0.00040 0.00010 -0.00029 -0.00008 D78 0.00182 0.00001 0.00131 -0.00078 0.00053 0.00235 D79 -3.13804 0.00000 0.00008 0.00002 0.00010 -3.13795 D80 3.14078 0.00001 0.00100 -0.00051 0.00049 3.14127 D81 0.00092 -0.00000 -0.00023 0.00029 0.00005 0.00097 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.028001 0.001800 NO RMS Displacement 0.006396 0.001200 NO Predicted change in Energy=-2.579473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210364 1.085701 -0.159155 2 7 0 0.630297 1.085055 1.220508 3 6 0 1.330253 0.166377 1.920437 4 6 0 1.459984 0.706278 3.183443 5 7 0 0.830791 1.921536 3.175614 6 7 0 0.332647 2.149924 2.001872 7 6 0 2.120622 0.173245 4.378560 8 6 0 2.634368 -1.128425 4.405515 9 6 0 3.263961 -1.619949 5.541561 10 6 0 3.388877 -0.821471 6.674391 11 6 0 2.877164 0.472666 6.659173 12 6 0 2.249244 0.967797 5.523819 13 1 0 1.850871 1.973749 5.510474 14 1 0 2.967870 1.101512 7.537140 15 1 0 3.878505 -1.205580 7.561285 16 1 0 3.653925 -2.631036 5.543648 17 1 0 2.535335 -1.768456 3.536531 18 1 0 1.647115 -0.765498 1.488915 19 6 0 -0.737928 -0.067649 -0.517080 20 6 0 -1.374057 -0.044024 -1.867572 21 6 0 -2.224945 -1.101488 -2.210570 22 6 0 -2.841921 -1.131519 -3.451154 23 6 0 -2.614880 -0.106869 -4.367987 24 6 0 -1.770008 0.947560 -4.038619 25 6 0 -1.152761 0.981038 -2.794010 26 1 0 -0.501851 1.812832 -2.557442 27 1 0 -1.593250 1.745394 -4.749438 28 1 0 -3.097507 -0.130401 -5.337785 29 1 0 -3.501130 -1.952064 -3.707125 30 1 0 -2.388573 -1.887832 -1.485221 31 8 0 -0.932366 -0.970558 0.266247 32 1 0 -0.276098 2.046799 -0.324920 33 1 0 1.083095 1.038307 -0.818643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442156 0.000000 3 C 2.534563 1.350484 0.000000 4 C 3.588658 2.164478 1.379676 0.000000 5 N 3.493456 2.135963 2.214840 1.368502 0.000000 6 N 2.411962 1.353910 2.221780 2.179705 1.295368 7 C 5.007246 3.609122 2.582073 1.465903 2.483398 8 C 5.622665 4.365783 3.090767 2.497753 3.750707 9 C 7.010218 5.738008 4.476911 3.771788 4.905113 10 C 7.774162 6.402300 5.273884 4.270991 5.129262 11 C 7.346920 5.916292 4.994234 3.760808 4.292092 12 C 6.038801 4.599264 3.804101 2.483684 2.904426 13 H 5.968634 4.547900 4.052901 2.678498 2.548502 14 H 8.175392 6.735307 5.924831 4.624349 4.925693 15 H 8.849318 7.483537 6.339955 5.354433 6.188823 16 H 7.628513 6.452999 5.133481 4.639139 5.856926 17 H 5.216301 4.139524 2.794202 2.721279 4.080658 18 H 2.864843 2.128499 1.074711 2.252236 3.275895 19 C 1.535443 2.493988 3.205250 4.373059 4.478139 20 C 2.589470 3.850777 4.659031 5.840162 5.844527 21 C 3.863008 4.970480 5.595724 6.778060 6.891094 22 C 5.006972 6.228476 6.924273 8.117990 8.168476 23 C 5.207542 6.571387 7.428527 8.619154 8.537739 24 C 4.357889 5.782628 6.762559 7.915127 7.730326 25 C 2.968422 4.393913 5.390272 6.529309 6.360458 26 H 2.605331 4.010526 5.110656 6.166929 5.886907 27 H 4.975834 6.404722 7.451670 8.563445 8.289358 28 H 6.264114 7.641011 8.507345 9.699591 9.597913 29 H 5.965844 7.111564 7.713592 8.897154 9.007908 30 H 4.165912 5.027186 5.444993 6.583101 6.826344 31 O 2.390606 2.752830 3.024634 4.128577 4.465125 32 H 1.089877 2.033433 3.340355 4.137582 3.673504 33 H 1.094912 2.089341 2.885118 4.033482 4.098517 6 7 8 9 10 6 N 0.000000 7 C 3.571101 0.000000 8 C 4.671508 1.399644 0.000000 9 C 5.944236 2.423910 1.388735 0.000000 10 C 6.324726 2.805132 2.410664 1.391572 0.000000 11 C 5.565808 2.421406 2.775143 2.403686 1.391715 12 C 4.180296 1.399813 2.406880 2.779639 2.413309 13 H 3.827053 2.143784 3.385009 3.861664 3.396088 14 H 6.219546 3.399432 3.858875 3.387677 2.149290 15 H 7.398621 3.888580 3.393040 2.151430 1.083447 16 H 6.814150 3.401828 2.143055 1.083685 2.150199 17 H 4.749812 2.156664 1.083780 2.138480 3.386957 18 H 3.238925 3.074979 3.100474 4.446147 5.470469 19 C 3.522624 5.674207 6.060492 7.425085 8.325624 20 C 4.764330 7.160597 7.522965 8.882005 9.810967 21 C 5.904035 7.995344 8.208911 9.512751 10.513607 22 C 7.112049 9.361285 9.576899 10.880684 11.893091 23 C 7.372662 9.950152 10.274849 11.621073 12.589276 24 C 6.508023 9.305131 9.747391 11.122626 12.021320 25 C 5.154922 7.925486 8.403888 9.785413 10.654864 26 H 4.647296 7.594322 8.183497 9.568655 10.358766 27 H 7.032277 9.979221 10.485454 11.866874 12.724553 28 H 8.416436 11.033061 11.348230 12.690437 13.669057 29 H 8.007297 10.074687 10.204785 11.463636 12.511047 30 H 5.989017 7.678854 7.778650 9.022116 10.054616 31 O 3.788147 5.247870 5.466265 6.771987 7.730438 32 H 2.407315 5.601535 6.397646 7.771271 8.405317 33 H 3.123166 5.369889 5.864554 7.230124 8.057354 11 12 13 14 15 11 C 0.000000 12 C 1.388693 0.000000 13 H 2.150822 1.082043 0.000000 14 H 1.083744 2.141906 2.473025 0.000000 15 H 2.152440 3.395486 4.292465 2.480426 0.000000 16 H 3.388321 3.863305 4.945316 4.286793 2.480569 17 H 3.858804 3.393854 4.285912 4.942537 4.280138 18 H 5.456889 4.432530 4.870106 6.466154 6.484324 19 C 8.053536 6.818196 6.870269 8.942613 9.373704 20 C 9.541762 8.293657 8.301032 10.421764 10.855504 21 C 10.352865 9.171754 9.256559 11.262166 11.521810 22 C 11.726042 10.529825 10.581860 12.628645 12.901296 23 C 12.332748 11.075308 11.038836 13.204519 13.626399 24 C 11.673238 10.372802 10.263967 12.508772 13.080500 25 C 10.288897 8.986662 8.886605 11.123253 11.718664 26 H 9.907561 8.578425 8.405502 10.697920 11.431840 27 H 12.319125 10.995873 10.824968 13.121676 13.791384 28 H 13.415938 12.155995 12.107792 14.285310 14.703971 29 H 12.410563 11.260671 11.358700 13.326881 13.490490 30 H 9.981537 8.876407 9.045687 10.910117 11.026378 31 O 7.580562 6.443751 6.627011 8.507126 8.741699 32 H 7.822948 6.461373 6.211374 8.557387 9.488463 33 H 7.710795 6.449163 6.443777 8.565948 9.114414 16 17 18 19 20 16 H 0.000000 17 H 2.454344 0.000000 18 H 4.893708 2.446955 0.000000 19 C 7.911494 5.480762 3.193656 0.000000 20 C 9.321985 6.889219 4.573184 1.492999 0.000000 21 C 9.850306 7.492282 5.365811 2.479506 1.399960 22 C 11.196027 8.840153 6.685035 3.763960 2.417644 23 C 11.996243 9.579509 7.273355 4.284154 2.792073 24 C 11.577790 9.126643 6.720486 3.807503 2.419393 25 C 10.279487 7.825440 5.406768 2.540914 1.399289 26 H 10.131440 7.693284 5.257265 2.784783 2.164388 27 H 12.354497 9.902002 7.464690 4.683114 3.399296 28 H 13.047628 10.637933 8.337783 5.367564 3.875580 29 H 11.714632 9.430969 7.410209 4.621979 3.398384 30 H 9.298878 7.033997 5.137305 2.641021 2.138940 31 O 7.186252 4.832841 2.861939 1.211054 2.367855 32 H 8.471559 6.113193 3.859761 2.172810 2.820785 33 H 7.781516 5.380935 2.982726 2.151792 2.882584 21 22 23 24 25 21 C 0.000000 22 C 1.385860 0.000000 23 C 2.407439 1.393570 0.000000 24 C 2.783401 2.411780 1.390724 0.000000 25 C 2.413896 2.783522 2.408057 1.389664 0.000000 26 H 3.403326 3.865728 3.380565 2.133262 1.082372 27 H 3.866474 3.394312 2.149445 1.083073 2.145220 28 H 3.388782 2.151032 1.083508 2.147576 3.389413 29 H 2.142850 1.083223 2.151028 3.393301 3.866743 30 H 1.082240 2.154629 3.396084 3.865477 3.386824 31 O 2.796878 4.182269 5.005291 4.786720 3.636272 32 H 4.155164 5.143782 5.143402 4.151102 2.828567 33 H 4.178434 5.200386 5.252075 4.303101 2.984026 26 27 28 29 30 26 H 0.000000 27 H 2.449602 0.000000 28 H 4.271287 2.475388 0.000000 29 H 4.948928 4.289245 2.477988 0.000000 30 H 4.290022 4.948533 4.293414 2.485712 0.000000 31 O 3.988210 5.741973 6.066207 4.832141 2.455518 32 H 2.256071 4.626240 6.150558 6.150695 4.614127 33 H 2.476966 4.807696 6.266256 6.188762 4.589019 31 32 33 31 O 0.000000 32 H 3.143980 0.000000 33 H 3.045425 1.763015 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322170 0.919815 0.491365 2 7 0 -0.090632 0.915207 0.201917 3 6 0 -1.043965 0.011620 0.515756 4 6 0 -2.213278 0.538910 0.007642 5 7 0 -1.900544 1.732156 -0.584946 6 7 0 -0.630325 1.958991 -0.470629 7 6 0 -3.581228 0.012854 0.036802 8 6 0 -3.856068 -1.270909 0.522004 9 6 0 -5.157102 -1.755757 0.550588 10 6 0 -6.208538 -0.968507 0.091027 11 6 0 -5.945017 0.307642 -0.397717 12 6 0 -4.645372 0.796142 -0.425293 13 1 0 -4.438910 1.788111 -0.805014 14 1 0 -6.756941 0.927572 -0.759609 15 1 0 -7.223338 -1.347468 0.111701 16 1 0 -5.349682 -2.752994 0.928481 17 1 0 -3.048114 -1.902417 0.872701 18 1 0 -0.820258 -0.903218 1.033472 19 6 0 2.083981 -0.260177 -0.128997 20 6 0 3.574435 -0.240313 -0.044140 21 6 0 4.277083 -1.321379 -0.589548 22 6 0 5.661567 -1.355937 -0.538374 23 6 0 6.363584 -0.312189 0.061460 24 6 0 5.675771 0.765821 0.608197 25 6 0 4.287636 0.803778 0.555217 26 1 0 3.772918 1.653953 0.983935 27 1 0 6.219709 1.578484 1.073768 28 1 0 7.446025 -0.339269 0.101185 29 1 0 6.197346 -2.194895 -0.965529 30 1 0 3.714162 -2.122307 -1.050936 31 8 0 1.484283 -1.179400 -0.640896 32 1 0 1.704408 1.865984 0.108626 33 1 0 1.484973 0.910707 1.574067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3433758 0.1184286 0.1116662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1361325694 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.99D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000277 0.000027 0.000085 Ang= 0.03 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) = -857.220200578 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0041 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 0.000079549 0.000008855 0.000149792 2 7 -0.000060845 -0.000020695 -0.000142133 3 6 -0.000078459 0.000080921 -0.000070256 4 6 -0.000026720 -0.000019156 0.000045331 5 7 -0.000053775 0.000005382 0.000092665 6 7 0.000149003 -0.000021033 0.000038290 7 6 0.000020382 0.000052615 -0.000016544 8 6 -0.000016395 0.000000008 -0.000001851 9 6 0.000000398 -0.000010982 -0.000012793 10 6 0.000013798 -0.000004018 0.000014231 11 6 -0.000015366 -0.000003294 0.000006328 12 6 0.000019646 0.000022801 0.000002121 13 1 -0.000002094 -0.000003674 -0.000000193 14 1 -0.000001362 0.000001683 -0.000000778 15 1 -0.000000650 -0.000000502 0.000001274 16 1 -0.000005226 -0.000001752 0.000000108 17 1 0.000007738 -0.000011217 0.000003465 18 1 0.000023780 -0.000000708 -0.000019834 19 6 -0.000019387 -0.000075256 -0.000119404 20 6 0.000014973 0.000003022 -0.000006600 21 6 0.000003938 -0.000010225 0.000009303 22 6 -0.000013976 -0.000008703 -0.000007195 23 6 -0.000008911 0.000010730 -0.000004728 24 6 0.000014057 -0.000013392 -0.000021169 25 6 -0.000018213 0.000017117 0.000030138 26 1 -0.000005768 -0.000000313 -0.000005653 27 1 -0.000000726 0.000002612 0.000001525 28 1 -0.000000723 0.000000297 -0.000000381 29 1 0.000001885 -0.000002357 -0.000003002 30 1 -0.000006556 0.000001447 0.000003869 31 8 -0.000006399 -0.000013532 0.000046160 32 1 0.000013040 0.000028500 0.000013785 33 1 -0.000020637 -0.000015180 -0.000025871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149792 RMS 0.000038282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113596 RMS 0.000022927 Search for a local minimum. Step number 22 out of a maximum of 182 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 17 18 19 20 21 22 DE= 2.00D-05 DEPred=-2.58D-06 R=-7.76D+00 Trust test=-7.76D+00 RLast= 2.58D-02 DXMaxT set to 9.87D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00135 0.00171 0.00247 0.00323 0.00732 Eigenvalues --- 0.01279 0.01314 0.01455 0.01573 0.01743 Eigenvalues --- 0.01761 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01775 0.01859 Eigenvalues --- 0.03532 0.03977 0.05108 0.05886 0.06039 Eigenvalues --- 0.09599 0.12505 0.15594 0.15926 0.15986 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16030 0.17879 0.19136 Eigenvalues --- 0.21972 0.21997 0.22003 0.22016 0.23443 Eigenvalues --- 0.23545 0.23705 0.24591 0.24858 0.25085 Eigenvalues --- 0.25628 0.27218 0.28410 0.29065 0.29870 Eigenvalues --- 0.32598 0.34607 0.34761 0.34802 0.34808 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34822 0.34841 0.34851 0.34953 0.35910 Eigenvalues --- 0.37663 0.38224 0.38262 0.38548 0.38575 Eigenvalues --- 0.39360 0.41518 0.41755 0.41777 0.41789 Eigenvalues --- 0.41790 0.41796 0.41798 0.42846 0.44716 Eigenvalues --- 0.47055 0.48780 0.73744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 RFO step: Lambda=-8.66847614D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.73125 0.00000 0.26875 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00841830 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72528 -0.00007 -0.00047 0.00025 -0.00022 2.72506 R2 2.90157 0.00011 -0.00047 0.00096 0.00049 2.90206 R3 2.05957 0.00002 0.00063 -0.00070 -0.00007 2.05950 R4 2.06908 -0.00000 -0.00037 0.00055 0.00018 2.06926 R5 2.55204 -0.00008 -0.00032 0.00021 -0.00011 2.55193 R6 2.55852 0.00004 -0.00049 0.00078 0.00030 2.55882 R7 2.60721 0.00008 0.00005 0.00010 0.00015 2.60736 R8 2.03091 0.00002 -0.00003 0.00006 0.00003 2.03094 R9 2.58609 -0.00003 -0.00079 0.00092 0.00014 2.58624 R10 2.77016 -0.00001 0.00005 -0.00008 -0.00003 2.77012 R11 2.44789 0.00001 -0.00049 0.00060 0.00011 2.44800 R12 2.64494 0.00001 -0.00006 0.00012 0.00006 2.64500 R13 2.64526 0.00001 -0.00009 0.00015 0.00006 2.64533 R14 2.62433 0.00000 -0.00007 0.00008 0.00001 2.62434 R15 2.04805 0.00000 -0.00003 0.00004 0.00001 2.04806 R16 2.62969 0.00001 -0.00003 0.00007 0.00004 2.62973 R17 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R18 2.62996 0.00001 -0.00012 0.00018 0.00006 2.63002 R19 2.04742 0.00000 0.00001 -0.00001 0.00000 2.04742 R20 2.62425 0.00001 0.00007 -0.00006 0.00001 2.62426 R21 2.04798 0.00000 -0.00002 0.00002 0.00000 2.04798 R22 2.04477 -0.00000 -0.00003 0.00002 -0.00001 2.04476 R23 2.82136 0.00001 -0.00001 0.00006 0.00005 2.82141 R24 2.28856 0.00004 -0.00006 0.00020 0.00013 2.28869 R25 2.64554 0.00002 -0.00019 0.00029 0.00010 2.64564 R26 2.64427 0.00000 -0.00009 0.00011 0.00002 2.64430 R27 2.61890 0.00002 0.00007 -0.00004 0.00004 2.61893 R28 2.04514 0.00000 -0.00004 0.00005 0.00002 2.04515 R29 2.63347 0.00001 -0.00010 0.00014 0.00005 2.63351 R30 2.04699 0.00000 -0.00001 0.00001 0.00000 2.04700 R31 2.62809 0.00000 -0.00001 0.00002 0.00001 2.62810 R32 2.04753 0.00000 -0.00001 0.00000 -0.00000 2.04753 R33 2.62608 0.00002 -0.00004 0.00010 0.00006 2.62614 R34 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R35 2.04539 -0.00001 0.00003 -0.00005 -0.00003 2.04536 A1 1.98505 0.00002 -0.00054 0.00109 0.00055 1.98560 A2 1.85029 -0.00003 -0.00023 -0.00023 -0.00045 1.84984 A3 1.92208 0.00003 0.00051 -0.00010 0.00041 1.92249 A4 1.92973 0.00003 -0.00141 0.00224 0.00082 1.93056 A5 1.89585 -0.00005 0.00223 -0.00352 -0.00129 1.89455 A6 1.87794 0.00000 -0.00067 0.00065 -0.00002 1.87791 A7 2.27450 -0.00002 0.00039 -0.00050 -0.00010 2.27441 A8 2.08030 0.00009 -0.00022 0.00045 0.00025 2.08054 A9 1.92823 -0.00007 -0.00029 0.00013 -0.00015 1.92808 A10 1.83070 0.00004 0.00025 -0.00012 0.00013 1.83083 A11 2.13478 -0.00003 -0.00017 0.00009 -0.00007 2.13471 A12 2.31741 -0.00001 -0.00011 0.00007 -0.00004 2.31737 A13 1.87448 0.00001 -0.00041 0.00044 0.00002 1.87450 A14 2.27368 0.00003 0.00018 -0.00000 0.00018 2.27385 A15 2.13503 -0.00004 0.00023 -0.00043 -0.00020 2.13483 A16 1.91618 -0.00007 0.00036 -0.00052 -0.00015 1.91603 A17 1.87519 0.00009 0.00008 0.00007 0.00015 1.87534 A18 2.11681 -0.00001 0.00018 -0.00024 -0.00006 2.11676 A19 2.09675 0.00001 -0.00012 0.00021 0.00009 2.09683 A20 2.06963 -0.00000 -0.00005 0.00002 -0.00003 2.06959 A21 2.10752 0.00000 -0.00003 0.00007 0.00004 2.10756 A22 2.09466 0.00001 0.00025 -0.00021 0.00004 2.09470 A23 2.08096 -0.00002 -0.00022 0.00013 -0.00008 2.08088 A24 2.09850 0.00000 0.00008 -0.00009 -0.00001 2.09849 A25 2.08856 -0.00000 -0.00000 -0.00002 -0.00002 2.08854 A26 2.09611 0.00000 -0.00008 0.00011 0.00002 2.09614 A27 2.08479 -0.00001 -0.00002 -0.00001 -0.00004 2.08475 A28 2.09847 0.00000 -0.00006 0.00009 0.00003 2.09850 A29 2.09993 0.00000 0.00008 -0.00008 0.00000 2.09993 A30 2.10220 0.00000 -0.00008 0.00013 0.00005 2.10225 A31 2.09432 0.00000 0.00004 -0.00005 -0.00001 2.09431 A32 2.08667 -0.00000 0.00003 -0.00007 -0.00004 2.08662 A33 2.10373 -0.00000 0.00009 -0.00011 -0.00002 2.10371 A34 2.07576 -0.00000 -0.00000 -0.00001 -0.00001 2.07575 A35 2.10369 0.00000 -0.00009 0.00013 0.00003 2.10372 A36 2.05118 0.00005 0.00047 -0.00041 0.00005 2.05123 A37 2.10413 -0.00005 -0.00042 0.00042 0.00000 2.10413 A38 2.12759 -0.00000 -0.00002 -0.00005 -0.00007 2.12752 A39 2.05854 -0.00001 0.00004 -0.00015 -0.00012 2.05842 A40 2.14491 0.00002 -0.00013 0.00028 0.00016 2.14507 A41 2.07973 -0.00000 0.00009 -0.00013 -0.00004 2.07969 A42 2.10166 0.00000 -0.00004 0.00007 0.00003 2.10169 A43 2.06748 -0.00000 0.00019 -0.00023 -0.00004 2.06744 A44 2.11404 -0.00000 -0.00014 0.00015 0.00001 2.11405 A45 2.09494 -0.00000 0.00000 -0.00002 -0.00002 2.09492 A46 2.09310 0.00000 -0.00007 0.00010 0.00003 2.09313 A47 2.09515 0.00000 0.00007 -0.00008 -0.00002 2.09513 A48 2.09513 -0.00000 -0.00002 0.00001 -0.00001 2.09512 A49 2.09476 0.00000 0.00005 -0.00006 -0.00001 2.09476 A50 2.09329 0.00000 -0.00003 0.00004 0.00001 2.09331 A51 2.09464 0.00000 0.00002 0.00001 0.00003 2.09467 A52 2.09696 -0.00000 0.00003 -0.00003 -0.00000 2.09696 A53 2.09158 -0.00000 -0.00005 0.00002 -0.00002 2.09155 A54 2.10027 0.00000 -0.00005 0.00005 0.00000 2.10027 A55 2.10990 0.00001 0.00005 0.00001 0.00005 2.10995 A56 2.07302 -0.00001 -0.00000 -0.00005 -0.00006 2.07297 D1 1.07751 -0.00002 -0.00289 -0.00275 -0.00564 1.07187 D2 -2.08525 -0.00003 -0.00801 0.00240 -0.00560 -2.09085 D3 -3.08167 0.00001 -0.00514 0.00055 -0.00458 -3.08625 D4 0.03876 -0.00000 -0.01025 0.00571 -0.00455 0.03421 D5 -1.05507 0.00000 -0.00580 0.00115 -0.00465 -1.05972 D6 2.06536 -0.00000 -0.01092 0.00630 -0.00461 2.06074 D7 2.99771 -0.00002 0.00936 -0.01184 -0.00248 2.99523 D8 -0.16934 -0.00001 0.01053 -0.01357 -0.00304 -0.17239 D9 0.91845 -0.00001 0.01101 -0.01388 -0.00287 0.91558 D10 -2.24861 0.00000 0.01218 -0.01561 -0.00342 -2.25203 D11 -1.13847 0.00000 0.01131 -0.01385 -0.00254 -1.14101 D12 1.97766 0.00001 0.01248 -0.01558 -0.00310 1.97456 D13 3.12119 0.00002 -0.00407 0.00455 0.00047 3.12167 D14 -0.04321 0.00002 -0.00513 0.00640 0.00127 -0.04194 D15 -0.00068 0.00002 0.00070 -0.00026 0.00044 -0.00024 D16 3.11810 0.00002 -0.00036 0.00160 0.00123 3.11934 D17 -3.12320 -0.00003 0.00273 -0.00323 -0.00049 -3.12370 D18 0.00116 -0.00003 -0.00142 0.00096 -0.00046 0.00070 D19 -0.00003 -0.00000 0.00024 -0.00049 -0.00025 -0.00028 D20 3.14124 0.00001 -0.00043 0.00116 0.00073 -3.14122 D21 -3.11535 -0.00001 0.00146 -0.00263 -0.00117 -3.11652 D22 0.02591 0.00000 0.00079 -0.00098 -0.00019 0.02572 D23 0.00076 -0.00002 -0.00114 0.00112 -0.00002 0.00073 D24 -3.14054 -0.00003 -0.00053 -0.00038 -0.00091 -3.14145 D25 -0.11860 -0.00002 0.00081 -0.00816 -0.00736 -0.12596 D26 3.02265 -0.00001 0.00090 -0.00750 -0.00661 3.01605 D27 3.02262 -0.00001 0.00005 -0.00629 -0.00625 3.01637 D28 -0.11931 0.00000 0.00014 -0.00563 -0.00550 -0.12480 D29 -0.00116 0.00003 0.00155 -0.00126 0.00029 -0.00087 D30 3.13609 0.00001 0.00019 0.00038 0.00056 3.13665 D31 -0.01514 0.00001 0.00033 0.00001 0.00034 -0.01480 D32 -0.00517 0.00000 0.00010 -0.00027 -0.00018 -0.00535 D33 3.12679 -0.00000 0.00024 -0.00064 -0.00040 3.12638 D34 -3.13816 -0.00001 -0.00013 -0.00069 -0.00082 -3.13899 D35 0.00422 -0.00000 -0.00005 -0.00028 -0.00033 0.00389 D36 0.00310 -0.00000 -0.00005 -0.00005 -0.00009 0.00301 D37 -3.13770 0.00000 0.00004 0.00036 0.00040 -3.13730 D38 0.00338 0.00000 -0.00008 0.00028 0.00020 0.00358 D39 3.13991 -0.00000 -0.00006 -0.00008 -0.00014 3.13977 D40 -3.12866 0.00000 -0.00022 0.00065 0.00042 -3.12823 D41 0.00788 -0.00000 -0.00021 0.00029 0.00008 0.00796 D42 0.00058 0.00000 0.00001 0.00003 0.00005 0.00062 D43 3.13969 -0.00000 -0.00003 -0.00020 -0.00023 3.13946 D44 -3.13594 0.00000 -0.00001 0.00040 0.00039 -3.13555 D45 0.00317 0.00000 -0.00004 0.00016 0.00012 0.00329 D46 -0.00264 -0.00000 0.00004 -0.00035 -0.00031 -0.00295 D47 3.13954 -0.00000 0.00001 -0.00023 -0.00022 3.13932 D48 3.14144 -0.00000 0.00008 -0.00012 -0.00004 3.14139 D49 0.00044 0.00000 0.00005 -0.00000 0.00005 0.00048 D50 0.00077 0.00001 -0.00002 0.00036 0.00034 0.00111 D51 3.14156 -0.00000 -0.00011 -0.00005 -0.00016 3.14140 D52 -3.14141 0.00000 0.00001 0.00024 0.00025 -3.14116 D53 -0.00062 -0.00000 -0.00008 -0.00017 -0.00025 -0.00087 D54 3.12557 -0.00000 -0.00594 0.00282 -0.00313 3.12244 D55 -0.01354 -0.00001 -0.00716 0.00363 -0.00353 -0.01707 D56 0.00980 -0.00001 -0.00712 0.00456 -0.00256 0.00724 D57 -3.12930 -0.00002 -0.00835 0.00538 -0.00297 -3.13227 D58 -3.14100 -0.00000 -0.00052 0.00045 -0.00006 -3.14106 D59 0.00312 0.00000 -0.00047 0.00047 0.00001 0.00313 D60 -0.00179 0.00000 0.00066 -0.00033 0.00033 -0.00147 D61 -3.14086 0.00001 0.00071 -0.00031 0.00040 -3.14046 D62 3.13834 -0.00000 0.00129 -0.00167 -0.00038 3.13796 D63 -0.00458 0.00000 0.00051 -0.00036 0.00015 -0.00443 D64 -0.00074 -0.00001 0.00005 -0.00085 -0.00080 -0.00153 D65 3.13953 -0.00000 -0.00072 0.00046 -0.00026 3.13927 D66 0.00271 -0.00000 -0.00080 0.00095 0.00015 0.00286 D67 -3.13839 -0.00000 -0.00072 0.00063 -0.00009 -3.13849 D68 -3.14148 -0.00000 -0.00085 0.00093 0.00008 -3.14140 D69 0.00060 -0.00000 -0.00078 0.00061 -0.00017 0.00044 D70 -0.00109 0.00000 0.00023 -0.00040 -0.00017 -0.00126 D71 -3.14136 -0.00000 0.00021 -0.00030 -0.00009 -3.14145 D72 3.14002 0.00000 0.00015 -0.00008 0.00007 3.14009 D73 -0.00025 0.00000 0.00013 0.00002 0.00015 -0.00010 D74 -0.00144 -0.00000 0.00048 -0.00077 -0.00030 -0.00173 D75 -3.14035 0.00000 0.00053 -0.00037 0.00016 -3.14019 D76 3.13883 -0.00000 0.00050 -0.00088 -0.00038 3.13845 D77 -0.00008 0.00000 0.00055 -0.00048 0.00008 -0.00000 D78 0.00235 0.00001 -0.00062 0.00140 0.00078 0.00313 D79 -3.13795 0.00000 0.00014 0.00012 0.00026 -3.13768 D80 3.14127 0.00000 -0.00067 0.00100 0.00033 -3.14158 D81 0.00097 -0.00000 0.00009 -0.00028 -0.00019 0.00078 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.033335 0.001800 NO RMS Displacement 0.008421 0.001200 NO Predicted change in Energy=-3.475139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211293 1.086440 -0.159507 2 7 0 0.631376 1.086134 1.219986 3 6 0 1.329565 0.166623 1.920472 4 6 0 1.460172 0.706845 3.183339 5 7 0 0.833441 1.923455 3.174888 6 7 0 0.336043 2.152222 2.000841 7 6 0 2.120360 0.173692 4.378629 8 6 0 2.624926 -1.131520 4.409056 9 6 0 3.253642 -1.623523 5.545390 10 6 0 3.386641 -0.822041 6.675200 11 6 0 2.883820 0.475568 6.656632 12 6 0 2.257087 0.971285 5.520874 13 1 0 1.865508 1.979859 5.504997 14 1 0 2.980661 1.106726 7.532283 15 1 0 3.875387 -1.206539 7.562413 16 1 0 3.636284 -2.637393 5.550178 17 1 0 2.519187 -1.774015 3.542677 18 1 0 1.645425 -0.765728 1.489204 19 6 0 -0.733327 -0.069756 -0.519074 20 6 0 -1.371874 -0.044935 -1.868432 21 6 0 -2.216252 -1.106785 -2.214174 22 6 0 -2.835250 -1.136074 -3.453790 23 6 0 -2.616627 -0.106351 -4.367014 24 6 0 -1.778318 0.952457 -4.034918 25 6 0 -1.159494 0.985465 -2.791045 26 1 0 -0.514016 1.820842 -2.552293 27 1 0 -1.608226 1.754290 -4.742857 28 1 0 -3.100758 -0.129336 -5.336075 29 1 0 -3.489299 -1.960069 -3.711915 30 1 0 -2.373306 -1.897053 -1.491628 31 8 0 -0.922537 -0.975900 0.261901 32 1 0 -0.277379 2.046547 -0.324276 33 1 0 1.083857 1.041516 -0.819548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442038 0.000000 3 C 2.534345 1.350425 0.000000 4 C 3.588650 2.164605 1.379757 0.000000 5 N 3.493688 2.136253 2.214984 1.368577 0.000000 6 N 2.412168 1.354067 2.221744 2.179698 1.295425 7 C 5.007228 3.609245 2.582237 1.465886 2.483309 8 C 5.622877 4.366050 3.091309 2.497723 3.750395 9 C 7.010395 5.738260 4.477357 3.771795 4.904865 10 C 7.774211 6.402497 5.274131 4.271050 5.129207 11 C 7.346790 5.916368 4.994234 3.760855 4.292199 12 C 6.038647 4.599321 3.804034 2.483762 2.904659 13 H 5.968352 4.547872 4.052638 2.678611 2.549068 14 H 8.175173 6.735329 5.924723 4.624404 4.925900 15 H 8.849372 7.483738 6.340212 5.354493 6.188754 16 H 7.628762 6.453269 5.134027 4.639108 5.856557 17 H 5.216776 4.139949 2.795144 2.721269 4.080232 18 H 2.864526 2.128419 1.074727 2.252306 3.276058 19 C 1.535704 2.494560 3.203557 4.372917 4.480291 20 C 2.589759 3.851059 4.658145 5.840038 5.845772 21 C 3.863272 4.971051 5.593718 6.777794 6.893836 22 C 5.007324 6.228956 6.922817 8.117788 8.170641 23 C 5.207975 6.571615 7.428286 8.619130 8.538347 24 C 4.358361 5.782605 6.763367 7.915262 7.729516 25 C 2.968879 4.393828 5.391132 6.529436 6.359557 26 H 2.605925 4.010214 5.112813 6.167324 5.884452 27 H 4.976321 6.404510 7.453271 8.563690 8.287403 28 H 6.264555 7.641213 8.507222 9.699572 9.598352 29 H 5.966172 7.112171 7.711553 8.896866 9.010876 30 H 4.166045 5.027959 5.441731 6.582640 6.830510 31 O 2.390900 2.754007 3.021287 4.128405 4.469363 32 H 1.089841 2.032972 3.339951 4.137299 3.673312 33 H 1.095007 2.089601 2.886783 4.034442 4.098298 6 7 8 9 10 6 N 0.000000 7 C 3.571029 0.000000 8 C 4.671343 1.399676 0.000000 9 C 5.944111 2.423972 1.388742 0.000000 10 C 6.324715 2.805207 2.410684 1.391594 0.000000 11 C 5.565854 2.421424 2.775132 2.403708 1.391748 12 C 4.180389 1.399847 2.406914 2.779703 2.413375 13 H 3.827281 2.143803 3.385038 3.861724 3.396155 14 H 6.219640 3.399442 3.858866 3.387702 2.149315 15 H 7.398602 3.888654 3.393072 2.151470 1.083447 16 H 6.813941 3.401874 2.143049 1.083684 2.150232 17 H 4.749601 2.156720 1.083786 2.138441 3.386949 18 H 3.238933 3.075200 3.101413 4.446889 5.470792 19 C 3.525721 5.673649 6.057365 7.422118 8.324520 20 C 4.766104 7.160257 7.520767 8.879870 9.810250 21 C 5.907765 7.994429 8.203950 9.507765 10.511635 22 C 7.114983 9.360575 9.572768 10.876463 11.891467 23 C 7.373533 9.950063 10.273474 11.619708 12.588961 24 C 6.506945 9.305587 9.748447 11.123785 12.022157 25 C 5.153651 7.925948 8.405053 9.786661 10.655713 26 H 4.643645 7.595442 8.187172 9.572428 10.360820 27 H 7.029651 9.980088 10.488326 11.869937 12.726280 28 H 8.417092 11.033013 11.347044 12.689258 13.668830 29 H 8.011227 10.073635 10.199040 11.457670 12.508630 30 H 5.994542 7.677300 7.770871 9.014265 10.051354 31 O 3.793821 5.246736 5.459634 6.765732 7.728071 32 H 2.406994 5.601255 6.397493 7.771132 8.405147 33 H 3.122096 5.371081 5.868158 7.233452 8.058964 11 12 13 14 15 11 C 0.000000 12 C 1.388696 0.000000 13 H 2.150841 1.082039 0.000000 14 H 1.083746 2.141885 2.473018 0.000000 15 H 2.152470 3.395541 4.292518 2.480452 0.000000 16 H 3.388358 3.863366 4.945372 4.286842 2.480645 17 H 3.858794 3.393910 4.285973 4.942528 4.280138 18 H 5.456808 4.432348 4.869628 6.465892 6.484668 19 C 8.054308 6.819627 6.873448 8.944393 9.372457 20 C 9.542461 8.294812 8.303486 10.423259 10.854672 21 C 10.354023 9.173882 9.261411 11.265033 11.519534 22 C 11.727139 10.531735 10.586124 12.631262 12.899393 23 C 12.333464 11.076314 11.040761 13.205850 13.626001 24 C 11.673568 10.372946 10.263673 12.508870 13.081427 25 C 10.289168 8.986725 8.886156 11.123250 11.719599 26 H 9.907541 8.577691 8.402818 10.696795 11.434124 27 H 12.319170 10.995359 10.822948 13.120834 13.793339 28 H 13.416635 12.156941 12.109555 14.286572 14.703671 29 H 12.411920 11.263134 11.364350 13.330327 13.487656 30 H 9.983028 8.879363 9.052665 10.914148 11.022641 31 O 7.582064 6.446575 6.633231 8.510625 8.739035 32 H 7.822674 6.461074 6.211025 8.557080 9.488303 33 H 7.710605 6.448438 6.441376 8.564765 9.116121 16 17 18 19 20 16 H 0.000000 17 H 2.454259 0.000000 18 H 4.894708 2.448848 0.000000 19 C 7.907090 5.475506 3.189987 0.000000 20 C 9.318705 6.885505 4.571362 1.493026 0.000000 21 C 9.842769 7.484045 5.361332 2.479488 1.400014 22 C 11.189556 8.833319 6.681825 3.763997 2.417729 23 C 11.993989 9.577104 7.272905 4.284251 2.792149 24 C 11.579249 9.128097 6.722358 3.807635 2.419432 25 C 10.281079 7.827098 5.408769 2.541056 1.399302 26 H 10.136612 7.698830 5.261866 2.785039 2.164419 27 H 12.358735 9.906289 7.468287 4.683262 3.399323 28 H 13.045635 10.635835 8.337606 5.367661 3.875656 29 H 11.705515 9.421552 7.405638 4.622002 3.398479 30 H 9.287104 7.021101 5.129858 2.640910 2.138969 31 O 7.176996 4.821405 2.853921 1.211123 2.367893 32 H 8.471438 6.113166 3.859375 2.173608 2.820750 33 H 7.786056 5.386687 2.985268 2.151132 2.882906 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407465 1.393594 0.000000 24 C 2.783411 2.411800 1.390728 0.000000 25 C 2.413924 2.783580 2.408107 1.389695 0.000000 26 H 3.403371 3.865770 3.380570 2.133243 1.082357 27 H 3.866482 3.394332 2.149446 1.083072 2.145233 28 H 3.388808 2.151049 1.083508 2.147588 3.389464 29 H 2.142888 1.083225 2.151042 3.393317 3.866803 30 H 1.082249 2.154660 3.396125 3.865494 3.386847 31 O 2.796745 4.182163 5.005289 4.786813 3.636424 32 H 4.156254 5.144476 5.143033 4.149544 2.826476 33 H 4.177428 5.200051 5.253161 4.305645 2.987067 26 27 28 29 30 26 H 0.000000 27 H 2.449549 0.000000 28 H 4.271284 2.475401 0.000000 29 H 4.948971 4.289259 2.477992 0.000000 30 H 4.290071 4.948550 4.293458 2.485777 0.000000 31 O 3.988526 5.742100 6.066189 4.831985 2.455223 32 H 2.251888 4.623897 6.150127 6.151869 4.616015 33 H 2.482530 4.811207 6.267449 6.187815 4.586813 31 32 33 31 O 0.000000 32 H 3.145634 0.000000 33 H 3.043865 1.763050 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322140 0.921068 0.490784 2 7 0 -0.090625 0.916526 0.201739 3 6 0 -1.043495 0.012159 0.514478 4 6 0 -2.213213 0.539403 0.007032 5 7 0 -1.901275 1.733754 -0.583920 6 7 0 -0.631143 1.961163 -0.469135 7 6 0 -3.581058 0.013125 0.036233 8 6 0 -3.854420 -1.274264 0.512671 9 6 0 -5.155250 -1.759704 0.540845 10 6 0 -6.208000 -0.969494 0.089381 11 6 0 -5.945926 0.310197 -0.390901 12 6 0 -4.646531 0.799409 -0.417745 13 1 0 -4.441200 1.794050 -0.791025 14 1 0 -6.758830 0.932398 -0.746650 15 1 0 -7.222629 -1.348941 0.109517 16 1 0 -5.346595 -2.759794 0.911759 17 1 0 -3.045471 -1.908226 0.856598 18 1 0 -0.819392 -0.902861 1.031737 19 6 0 2.083630 -0.261941 -0.124853 20 6 0 3.574256 -0.240818 -0.042926 21 6 0 4.276194 -1.326287 -0.580587 22 6 0 5.660805 -1.360050 -0.531853 23 6 0 6.363696 -0.311151 0.057944 24 6 0 5.676633 0.771254 0.596896 25 6 0 4.288380 0.808671 0.545841 26 1 0 3.774349 1.662432 0.968169 27 1 0 6.221244 1.587970 1.054519 28 1 0 7.446217 -0.337643 0.095841 29 1 0 6.196002 -2.202470 -0.952885 30 1 0 3.712577 -2.131195 -1.034152 31 8 0 1.483485 -1.184543 -0.630274 32 1 0 1.704427 1.865952 0.105033 33 1 0 1.485673 0.915104 1.573495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3428972 0.1184748 0.1116339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1095640248 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.98D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000341 -0.000024 -0.000018 Ang= 0.04 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) = -857.220203431 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0041 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 0.000036139 -0.000016385 0.000002967 2 7 -0.000008568 -0.000056706 0.000015661 3 6 -0.000007893 0.000018424 0.000028658 4 6 0.000024004 0.000075929 -0.000015537 5 7 -0.000021305 -0.000067325 -0.000077110 6 7 0.000035998 -0.000022973 0.000038705 7 6 -0.000020278 -0.000024716 0.000017208 8 6 0.000004591 0.000010364 -0.000012708 9 6 0.000004952 0.000011665 0.000004838 10 6 -0.000015884 0.000005169 -0.000005382 11 6 0.000014296 -0.000003183 0.000004716 12 6 -0.000010924 -0.000015135 -0.000016582 13 1 0.000003622 0.000003386 0.000002183 14 1 0.000003744 0.000001156 -0.000001214 15 1 -0.000000503 0.000000200 -0.000000059 16 1 0.000001567 0.000000014 -0.000000278 17 1 -0.000011231 -0.000001868 -0.000000289 18 1 -0.000001170 0.000004811 0.000008322 19 6 -0.000025913 -0.000001577 0.000006423 20 6 -0.000026731 0.000009971 0.000007043 21 6 0.000009675 0.000006189 0.000004489 22 6 0.000013861 -0.000001704 -0.000003270 23 6 -0.000001049 0.000003295 0.000011513 24 6 -0.000021984 0.000003881 0.000016848 25 6 0.000034743 -0.000033753 -0.000013404 26 1 -0.000002285 0.000001970 -0.000001164 27 1 -0.000000634 0.000002875 0.000002586 28 1 0.000004939 -0.000002172 -0.000003172 29 1 -0.000001278 0.000001268 0.000003229 30 1 -0.000003433 0.000002317 -0.000005316 31 8 0.000019162 0.000051375 -0.000010287 32 1 -0.000017118 0.000010074 -0.000026578 33 1 -0.000013107 0.000023163 0.000016962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077110 RMS 0.000020383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069575 RMS 0.000014533 Search for a local minimum. Step number 23 out of a maximum of 182 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 17 18 19 20 21 22 23 DE= -2.85D-06 DEPred=-3.48D-07 R= 8.21D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.6593D+00 6.1438D-02 Trust test= 8.21D+00 RLast= 2.05D-02 DXMaxT set to 9.87D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00132 0.00155 0.00231 0.00333 0.00708 Eigenvalues --- 0.01288 0.01334 0.01452 0.01579 0.01749 Eigenvalues --- 0.01761 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01855 0.01900 Eigenvalues --- 0.03527 0.03980 0.05097 0.05790 0.05963 Eigenvalues --- 0.09596 0.12551 0.15614 0.15926 0.15980 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16046 0.18007 0.20480 Eigenvalues --- 0.21993 0.21998 0.22009 0.22032 0.23489 Eigenvalues --- 0.23539 0.23685 0.24452 0.24841 0.25099 Eigenvalues --- 0.25488 0.27135 0.28423 0.28772 0.29275 Eigenvalues --- 0.33389 0.34719 0.34786 0.34804 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34828 0.34849 0.34854 0.34948 0.36111 Eigenvalues --- 0.37662 0.38224 0.38261 0.38559 0.38612 Eigenvalues --- 0.39531 0.41509 0.41748 0.41778 0.41790 Eigenvalues --- 0.41792 0.41797 0.41834 0.42825 0.44629 Eigenvalues --- 0.46376 0.49490 0.74153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.23282087D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.73564 0.00000 0.00000 0.26436 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00830903 RMS(Int)= 0.00001379 Iteration 2 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72506 -0.00001 -0.00040 0.00000 -0.00040 2.72465 R2 2.90206 -0.00004 -0.00059 0.00000 -0.00059 2.90147 R3 2.05950 0.00002 0.00064 0.00000 0.00064 2.06014 R4 2.06926 -0.00002 -0.00041 0.00000 -0.00041 2.06885 R5 2.55193 -0.00001 -0.00028 0.00000 -0.00028 2.55165 R6 2.55882 -0.00003 -0.00056 0.00000 -0.00056 2.55826 R7 2.60736 -0.00003 0.00001 0.00000 0.00001 2.60737 R8 2.03094 -0.00001 -0.00004 0.00000 -0.00004 2.03090 R9 2.58624 -0.00006 -0.00081 0.00000 -0.00081 2.58543 R10 2.77012 -0.00001 0.00005 0.00000 0.00005 2.77018 R11 2.44800 -0.00007 -0.00052 0.00000 -0.00051 2.44748 R12 2.64500 -0.00002 -0.00008 0.00000 -0.00008 2.64493 R13 2.64533 -0.00001 -0.00010 0.00000 -0.00010 2.64522 R14 2.62434 -0.00000 -0.00007 0.00000 -0.00007 2.62427 R15 2.04806 0.00000 -0.00003 0.00000 -0.00003 2.04803 R16 2.62973 -0.00000 -0.00004 0.00000 -0.00004 2.62969 R17 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 R18 2.63002 -0.00001 -0.00013 0.00000 -0.00013 2.62989 R19 2.04742 -0.00000 0.00001 0.00000 0.00001 2.04743 R20 2.62426 0.00000 0.00006 0.00000 0.00006 2.62432 R21 2.04798 0.00000 -0.00002 0.00000 -0.00002 2.04796 R22 2.04476 0.00000 -0.00003 0.00000 -0.00003 2.04473 R23 2.82141 -0.00002 -0.00003 0.00000 -0.00003 2.82138 R24 2.28869 -0.00005 -0.00010 0.00000 -0.00010 2.28859 R25 2.64564 -0.00001 -0.00021 0.00000 -0.00021 2.64543 R26 2.64430 -0.00002 -0.00010 0.00000 -0.00010 2.64420 R27 2.61893 -0.00001 0.00006 0.00000 0.00006 2.61900 R28 2.04515 -0.00000 -0.00004 0.00000 -0.00004 2.04511 R29 2.63351 -0.00001 -0.00011 0.00000 -0.00011 2.63340 R30 2.04700 -0.00000 -0.00001 0.00000 -0.00001 2.04699 R31 2.62810 -0.00001 -0.00002 0.00000 -0.00002 2.62808 R32 2.04753 0.00000 -0.00001 0.00000 -0.00001 2.04753 R33 2.62614 -0.00001 -0.00006 0.00000 -0.00006 2.62609 R34 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R35 2.04536 -0.00000 0.00003 0.00000 0.00003 2.04539 A1 1.98560 -0.00006 -0.00068 0.00000 -0.00067 1.98493 A2 1.84984 0.00004 -0.00010 0.00000 -0.00010 1.84974 A3 1.92249 0.00000 0.00039 0.00000 0.00040 1.92288 A4 1.93056 -0.00001 -0.00161 0.00000 -0.00161 1.92895 A5 1.89455 0.00004 0.00253 0.00000 0.00253 1.89709 A6 1.87791 -0.00002 -0.00066 0.00000 -0.00066 1.87726 A7 2.27441 0.00004 0.00041 0.00000 0.00042 2.27483 A8 2.08054 -0.00003 -0.00028 0.00000 -0.00027 2.08028 A9 1.92808 -0.00001 -0.00024 0.00000 -0.00024 1.92784 A10 1.83083 -0.00001 0.00021 0.00000 0.00021 1.83104 A11 2.13471 0.00001 -0.00014 0.00000 -0.00014 2.13457 A12 2.31737 -0.00000 -0.00010 0.00000 -0.00010 2.31727 A13 1.87450 -0.00001 -0.00041 0.00000 -0.00041 1.87409 A14 2.27385 -0.00001 0.00013 0.00000 0.00013 2.27399 A15 2.13483 0.00002 0.00028 0.00000 0.00028 2.13511 A16 1.91603 0.00002 0.00040 0.00000 0.00040 1.91643 A17 1.87534 -0.00000 0.00004 0.00000 0.00004 1.87538 A18 2.11676 -0.00001 0.00019 0.00000 0.00019 2.11694 A19 2.09683 0.00000 -0.00015 0.00000 -0.00015 2.09669 A20 2.06959 0.00001 -0.00004 0.00000 -0.00004 2.06955 A21 2.10756 -0.00001 -0.00004 0.00000 -0.00004 2.10752 A22 2.09470 -0.00000 0.00023 0.00000 0.00023 2.09493 A23 2.08088 0.00001 -0.00019 0.00000 -0.00019 2.08069 A24 2.09849 0.00000 0.00008 0.00000 0.00008 2.09857 A25 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08855 A26 2.09614 -0.00000 -0.00009 0.00000 -0.00009 2.09605 A27 2.08475 0.00000 -0.00001 0.00000 -0.00001 2.08474 A28 2.09850 -0.00000 -0.00006 0.00000 -0.00006 2.09844 A29 2.09993 -0.00000 0.00008 0.00000 0.00008 2.10000 A30 2.10225 -0.00001 -0.00009 0.00000 -0.00009 2.10216 A31 2.09431 0.00000 0.00005 0.00000 0.00005 2.09436 A32 2.08662 0.00000 0.00004 0.00000 0.00004 2.08667 A33 2.10371 0.00000 0.00010 0.00000 0.00010 2.10381 A34 2.07575 0.00000 0.00000 0.00000 0.00000 2.07575 A35 2.10372 -0.00000 -0.00010 0.00000 -0.00010 2.10362 A36 2.05123 0.00004 0.00044 0.00000 0.00045 2.05168 A37 2.10413 -0.00005 -0.00042 0.00000 -0.00042 2.10371 A38 2.12752 0.00001 -0.00000 0.00000 -0.00000 2.12752 A39 2.05842 -0.00000 0.00007 0.00000 0.00007 2.05849 A40 2.14507 -0.00000 -0.00017 0.00000 -0.00017 2.14490 A41 2.07969 0.00001 0.00010 0.00000 0.00010 2.07979 A42 2.10169 -0.00000 -0.00005 0.00000 -0.00005 2.10164 A43 2.06744 0.00001 0.00019 0.00000 0.00019 2.06764 A44 2.11405 -0.00000 -0.00014 0.00000 -0.00014 2.11391 A45 2.09492 -0.00000 0.00001 0.00000 0.00001 2.09493 A46 2.09313 -0.00000 -0.00008 0.00000 -0.00008 2.09305 A47 2.09513 0.00000 0.00007 0.00000 0.00007 2.09520 A48 2.09512 -0.00000 -0.00002 0.00000 -0.00002 2.09511 A49 2.09476 0.00000 0.00005 0.00000 0.00005 2.09481 A50 2.09331 -0.00000 -0.00003 0.00000 -0.00003 2.09327 A51 2.09467 0.00000 0.00001 0.00000 0.00001 2.09468 A52 2.09696 0.00000 0.00003 0.00000 0.00003 2.09699 A53 2.09155 -0.00000 -0.00004 0.00000 -0.00004 2.09152 A54 2.10027 -0.00000 -0.00005 0.00000 -0.00005 2.10022 A55 2.10995 0.00000 0.00003 0.00000 0.00003 2.10998 A56 2.07297 -0.00000 0.00001 0.00000 0.00001 2.07298 D1 1.07187 0.00001 -0.00135 0.00000 -0.00135 1.07052 D2 -2.09085 0.00001 -0.00640 0.00000 -0.00640 -2.09725 D3 -3.08625 -0.00001 -0.00384 0.00000 -0.00384 -3.09009 D4 0.03421 -0.00001 -0.00889 0.00000 -0.00889 0.02533 D5 -1.05972 0.00000 -0.00447 0.00000 -0.00447 -1.06419 D6 2.06074 -0.00000 -0.00952 0.00000 -0.00952 2.05122 D7 2.99523 0.00001 0.00986 0.00000 0.00986 3.00509 D8 -0.17239 0.00001 0.01116 0.00000 0.01116 -0.16122 D9 0.91558 0.00000 0.01159 0.00000 0.01159 0.92717 D10 -2.25203 0.00000 0.01289 0.00000 0.01289 -2.23915 D11 -1.14101 0.00000 0.01180 0.00000 0.01180 -1.12921 D12 1.97456 0.00000 0.01310 0.00000 0.01309 1.98766 D13 3.12167 -0.00001 -0.00413 0.00000 -0.00413 3.11753 D14 -0.04194 -0.00000 -0.00539 0.00000 -0.00539 -0.04733 D15 -0.00024 -0.00000 0.00057 0.00000 0.00057 0.00033 D16 3.11934 -0.00000 -0.00068 0.00000 -0.00068 3.11865 D17 -3.12370 -0.00000 0.00282 0.00000 0.00282 -3.12087 D18 0.00070 -0.00000 -0.00127 0.00000 -0.00127 -0.00058 D19 -0.00028 0.00001 0.00030 0.00000 0.00030 0.00002 D20 -3.14122 -0.00000 -0.00062 0.00000 -0.00062 3.14135 D21 -3.11652 0.00000 0.00175 0.00000 0.00175 -3.11478 D22 0.02572 -0.00001 0.00083 0.00000 0.00083 0.02655 D23 0.00073 -0.00001 -0.00111 0.00000 -0.00112 -0.00038 D24 -3.14145 -0.00000 -0.00028 0.00000 -0.00028 3.14145 D25 -0.12596 0.00001 0.00274 0.00000 0.00274 -0.12322 D26 3.01605 -0.00000 0.00263 0.00000 0.00263 3.01868 D27 3.01637 -0.00001 0.00170 0.00000 0.00170 3.01807 D28 -0.12480 -0.00001 0.00159 0.00000 0.00159 -0.12322 D29 -0.00087 0.00001 0.00145 0.00000 0.00145 0.00058 D30 3.13665 -0.00001 0.00003 0.00000 0.00003 3.13668 D31 -0.01480 -0.00001 0.00023 0.00000 0.00023 -0.01457 D32 -0.00535 -0.00000 0.00014 0.00000 0.00014 -0.00521 D33 3.12638 -0.00000 0.00034 0.00000 0.00034 3.12673 D34 -3.13899 0.00001 0.00009 0.00000 0.00009 -3.13890 D35 0.00389 0.00000 0.00004 0.00000 0.00004 0.00393 D36 0.00301 0.00000 -0.00002 0.00000 -0.00002 0.00299 D37 -3.13730 -0.00000 -0.00007 0.00000 -0.00007 -3.13737 D38 0.00358 0.00000 -0.00013 0.00000 -0.00013 0.00345 D39 3.13977 0.00000 -0.00003 0.00000 -0.00003 3.13975 D40 -3.12823 0.00000 -0.00033 0.00000 -0.00033 -3.12857 D41 0.00796 0.00000 -0.00023 0.00000 -0.00023 0.00773 D42 0.00062 -0.00000 -0.00000 0.00000 -0.00000 0.00062 D43 3.13946 0.00000 0.00003 0.00000 0.00003 3.13950 D44 -3.13555 -0.00000 -0.00011 0.00000 -0.00011 -3.13566 D45 0.00329 0.00000 -0.00007 0.00000 -0.00007 0.00322 D46 -0.00295 0.00000 0.00012 0.00000 0.00012 -0.00283 D47 3.13932 0.00000 0.00007 0.00000 0.00007 3.13939 D48 3.14139 0.00000 0.00009 0.00000 0.00009 3.14148 D49 0.00048 0.00000 0.00003 0.00000 0.00003 0.00051 D50 0.00111 -0.00000 -0.00011 0.00000 -0.00011 0.00100 D51 3.14140 0.00000 -0.00006 0.00000 -0.00006 3.14134 D52 -3.14116 -0.00000 -0.00006 0.00000 -0.00006 -3.14122 D53 -0.00087 0.00000 -0.00001 0.00000 -0.00001 -0.00088 D54 3.12244 -0.00000 -0.00502 0.00000 -0.00502 3.11742 D55 -0.01707 0.00000 -0.00611 0.00000 -0.00611 -0.02319 D56 0.00724 -0.00000 -0.00633 0.00000 -0.00633 0.00091 D57 -3.13227 0.00000 -0.00742 0.00000 -0.00742 -3.13970 D58 -3.14106 0.00000 -0.00049 0.00000 -0.00049 -3.14155 D59 0.00313 0.00000 -0.00046 0.00000 -0.00046 0.00267 D60 -0.00147 -0.00000 0.00056 0.00000 0.00056 -0.00091 D61 -3.14046 -0.00000 0.00059 0.00000 0.00059 -3.13987 D62 3.13796 0.00001 0.00137 0.00000 0.00137 3.13933 D63 -0.00443 -0.00000 0.00047 0.00000 0.00047 -0.00396 D64 -0.00153 0.00001 0.00026 0.00000 0.00026 -0.00127 D65 3.13927 0.00000 -0.00064 0.00000 -0.00064 3.13862 D66 0.00286 -0.00001 -0.00083 0.00000 -0.00083 0.00204 D67 -3.13849 -0.00000 -0.00069 0.00000 -0.00069 -3.13917 D68 -3.14140 -0.00000 -0.00086 0.00000 -0.00086 3.14092 D69 0.00044 0.00000 -0.00072 0.00000 -0.00072 -0.00028 D70 -0.00126 0.00000 0.00027 0.00000 0.00027 -0.00099 D71 -3.14145 0.00000 0.00023 0.00000 0.00023 -3.14122 D72 3.14009 -0.00000 0.00013 0.00000 0.00013 3.14022 D73 -0.00010 -0.00000 0.00009 0.00000 0.00009 -0.00001 D74 -0.00173 0.00000 0.00055 0.00000 0.00055 -0.00119 D75 -3.14019 -0.00000 0.00048 0.00000 0.00048 -3.13971 D76 3.13845 0.00001 0.00059 0.00000 0.00059 3.13905 D77 -0.00000 0.00000 0.00053 0.00000 0.00053 0.00052 D78 0.00313 -0.00001 -0.00081 0.00000 -0.00081 0.00232 D79 -3.13768 -0.00000 0.00007 0.00000 0.00007 -3.13761 D80 -3.14158 -0.00001 -0.00075 0.00000 -0.00075 3.14085 D81 0.00078 0.00000 0.00014 0.00000 0.00014 0.00092 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.034556 0.001800 NO RMS Displacement 0.008314 0.001200 NO Predicted change in Energy=-1.956642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202602 1.092055 -0.154769 2 7 0 0.624383 1.089081 1.223980 3 6 0 1.321180 0.167501 1.922842 4 6 0 1.459244 0.708514 3.184580 5 7 0 0.837620 1.927267 3.176858 6 7 0 0.337624 2.157391 2.004481 7 6 0 2.121202 0.173579 4.378130 8 6 0 2.622326 -1.132940 4.407495 9 6 0 3.252653 -1.626354 5.542278 10 6 0 3.390914 -0.825026 6.671536 11 6 0 2.891713 0.473918 6.654014 12 6 0 2.263223 0.970999 5.519782 13 1 0 1.874391 1.980634 5.504753 14 1 0 2.992689 1.105046 7.529206 15 1 0 3.880985 -1.210760 7.557485 16 1 0 3.632578 -2.641249 5.546320 17 1 0 2.512889 -1.775426 3.541588 18 1 0 1.630205 -0.767200 1.491762 19 6 0 -0.743475 -0.062660 -0.513938 20 6 0 -1.374474 -0.043113 -1.866913 21 6 0 -2.215274 -1.107203 -2.214029 22 6 0 -2.827672 -1.140951 -3.456843 23 6 0 -2.606621 -0.113003 -4.371395 24 6 0 -1.772260 0.948375 -4.037598 25 6 0 -1.159322 0.985359 -2.790958 26 1 0 -0.516889 1.822729 -2.550903 27 1 0 -1.600609 1.749112 -4.746402 28 1 0 -3.085725 -0.139327 -5.342863 29 1 0 -3.478538 -1.967051 -3.716263 30 1 0 -2.375032 -1.895724 -1.490202 31 8 0 -0.940823 -0.963329 0.271263 32 1 0 -0.287668 2.052225 -0.316619 33 1 0 1.073972 1.050479 -0.816242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.441823 0.000000 3 C 2.534261 1.350275 0.000000 4 C 3.588524 2.164666 1.379762 0.000000 5 N 3.492930 2.135827 2.214308 1.368149 0.000000 6 N 2.411541 1.353772 2.221195 2.179429 1.295153 7 C 5.007174 3.609331 2.582346 1.465914 2.483155 8 C 5.623159 4.366225 3.091542 2.497846 3.750268 9 C 7.010627 5.738387 4.477591 3.771825 4.904673 10 C 7.774250 6.402607 5.274373 4.271061 5.129055 11 C 7.346627 5.916458 4.994442 3.760847 4.292101 12 C 6.038322 4.599310 3.804081 2.483636 2.904494 13 H 5.967800 4.547791 4.052602 2.678401 2.548889 14 H 8.174852 6.735355 5.924884 4.624333 4.925779 15 H 8.849425 7.483851 6.340459 5.354507 6.188633 16 H 7.629200 6.453465 5.134319 4.639192 5.856404 17 H 5.217559 4.140430 2.795617 2.721687 4.080378 18 H 2.864601 2.128183 1.074706 2.252242 3.275346 19 C 1.535393 2.493572 3.202135 4.373296 4.481255 20 C 2.589829 3.851092 4.655443 5.840590 5.849391 21 C 3.863084 4.970636 5.589730 6.778193 6.898539 22 C 5.007252 6.228950 6.918528 8.118293 8.176449 23 C 5.208055 6.572108 7.424535 8.619682 8.544099 24 C 4.358565 5.783415 6.760619 7.915808 7.734214 25 C 2.969127 4.394552 5.389034 6.529976 6.363159 26 H 2.606341 4.011295 5.112013 6.167848 5.886669 27 H 4.976584 6.405598 7.450983 8.564229 8.291848 28 H 6.264640 7.641813 8.503259 9.700148 9.604639 29 H 5.966001 7.111955 7.706692 8.897302 9.017208 30 H 4.165862 5.027159 5.437624 6.583109 6.835045 31 O 2.390298 2.751349 3.020455 4.128292 4.467760 32 H 1.090178 2.032961 3.340024 4.137107 3.672366 33 H 1.094788 2.089528 2.888484 4.033851 4.095054 6 7 8 9 10 6 N 0.000000 7 C 3.570836 0.000000 8 C 4.671255 1.399636 0.000000 9 C 5.943915 2.423877 1.388705 0.000000 10 C 6.324460 2.805191 2.410689 1.391570 0.000000 11 C 5.565573 2.421475 2.775142 2.403618 1.391677 12 C 4.180048 1.399793 2.406803 2.779518 2.413283 13 H 3.826852 2.143745 3.384926 3.861525 3.396020 14 H 6.219275 3.399471 3.858864 3.387626 2.149270 15 H 7.398359 3.888642 3.393040 2.151414 1.083451 16 H 6.813830 3.401790 2.143018 1.083684 2.150158 17 H 4.749897 2.156812 1.083771 2.138278 3.386852 18 H 3.238345 3.075266 3.101543 4.447152 5.471152 19 C 3.527015 5.674021 6.057608 7.422394 8.324988 20 C 4.770868 7.160116 7.518665 8.877672 9.809456 21 C 5.913602 7.993872 8.200465 9.504107 10.510102 22 C 7.122093 9.359815 9.568195 10.871529 11.889268 23 C 7.380722 9.949303 10.268937 11.614742 12.586649 24 C 6.513067 9.305043 9.744940 11.119937 12.020352 25 C 5.158560 7.925695 8.402725 9.784140 10.654621 26 H 4.646904 7.595441 8.185961 9.571061 10.360257 27 H 7.035471 9.979542 10.484905 11.866122 12.724417 28 H 8.424826 11.032121 11.341895 12.683555 13.666120 29 H 8.018792 10.072665 10.193710 11.451881 12.505997 30 H 5.999921 7.676943 7.767771 9.011059 10.050200 31 O 3.791749 5.247371 5.461979 6.768193 7.729591 32 H 2.406149 5.601128 6.397702 7.771261 8.405050 33 H 3.118323 5.370953 5.869595 7.234837 8.059315 11 12 13 14 15 11 C 0.000000 12 C 1.388730 0.000000 13 H 2.150799 1.082025 0.000000 14 H 1.083734 2.141932 2.472985 0.000000 15 H 2.152455 3.395507 4.292450 2.480490 0.000000 16 H 3.388234 3.863181 4.945174 4.286726 2.480482 17 H 3.858789 3.393882 4.285986 4.942512 4.279949 18 H 5.457162 4.432493 4.869734 6.466251 6.485041 19 C 8.054939 6.820151 6.874075 8.945089 9.372921 20 C 9.543263 8.296055 8.306150 10.424847 10.853688 21 C 10.354876 9.175386 9.264971 11.267101 11.517708 22 C 11.728111 10.533629 10.590745 12.633858 12.896759 23 C 12.334334 11.078169 11.045410 13.208339 13.623226 24 C 11.674258 10.374447 10.267428 12.510804 13.079258 25 C 10.289798 8.987904 8.888915 11.124716 11.718273 26 H 9.907995 8.578486 8.404567 10.697701 11.433411 27 H 12.319762 10.996781 10.826606 13.122642 13.791097 28 H 13.417559 12.158994 12.114774 14.289357 14.700408 29 H 12.412940 11.265189 11.369485 13.333234 13.484508 30 H 9.984091 8.880957 9.056111 10.916353 11.021233 31 O 7.582448 6.446277 6.631874 8.510489 8.740714 32 H 7.822355 6.460625 6.210314 8.556568 9.488217 33 H 7.709820 6.447157 6.439009 8.563349 9.116569 16 17 18 19 20 16 H 0.000000 17 H 2.454038 0.000000 18 H 4.894997 2.448967 0.000000 19 C 7.907318 5.475835 3.186466 0.000000 20 C 9.315412 6.882179 4.564329 1.493011 0.000000 21 C 9.837362 7.478581 5.351281 2.479430 1.399901 22 C 11.182248 8.826222 6.670911 3.763945 2.417625 23 C 11.986688 9.570179 7.263283 4.284136 2.792043 24 C 11.573640 9.122809 6.715191 3.807462 2.419329 25 C 10.277392 7.823567 5.403204 2.540884 1.399251 26 H 10.134604 7.697059 5.259362 2.784826 2.164407 27 H 12.353203 9.901212 7.462216 4.683048 3.399215 28 H 13.037235 10.628018 8.327444 5.367544 3.875547 29 H 11.696920 9.413305 7.393404 4.621922 3.398341 30 H 9.282232 7.016064 5.119336 2.641060 2.138971 31 O 7.180364 4.825210 2.852765 1.211071 2.367836 32 H 8.471781 6.113902 3.859745 2.172426 2.824004 33 H 7.788293 5.389518 2.990022 2.152575 2.880059 21 22 23 24 25 21 C 0.000000 22 C 1.385913 0.000000 23 C 2.407450 1.393537 0.000000 24 C 2.783355 2.411732 1.390720 0.000000 25 C 2.413855 2.783520 2.408081 1.389666 0.000000 26 H 3.403306 3.865726 3.380566 2.133239 1.082375 27 H 3.866427 3.394275 2.149456 1.083073 2.145184 28 H 3.388815 2.151026 1.083505 2.147557 3.389419 29 H 2.142867 1.083221 2.151031 3.393280 3.866740 30 H 1.082226 2.154586 3.396027 3.865418 3.386821 31 O 2.796713 4.182168 5.005219 4.786667 3.636251 32 H 4.159064 5.148689 5.148491 4.155500 2.832020 33 H 4.174750 5.195956 5.247815 4.299836 2.981836 26 27 28 29 30 26 H 0.000000 27 H 2.449506 0.000000 28 H 4.271254 2.475386 0.000000 29 H 4.948925 4.289251 2.478045 0.000000 30 H 4.290067 4.948474 4.293368 2.485590 0.000000 31 O 3.988290 5.741917 6.066135 4.831958 2.455418 32 H 2.257706 4.630191 6.155904 6.155795 4.617433 33 H 2.477147 4.804958 6.261710 6.183927 4.585844 31 32 33 31 O 0.000000 32 H 3.140984 0.000000 33 H 3.049178 1.762719 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322234 0.925648 0.481699 2 7 0 -0.090687 0.918321 0.194550 3 6 0 -1.041349 0.011689 0.506805 4 6 0 -2.213694 0.539866 0.006425 5 7 0 -1.904984 1.736623 -0.580348 6 7 0 -0.635112 1.965457 -0.468630 7 6 0 -3.580782 0.011682 0.037984 8 6 0 -3.851397 -1.277202 0.511827 9 6 0 -5.151567 -1.764174 0.542121 10 6 0 -6.206447 -0.974047 0.095585 11 6 0 -5.947190 0.307171 -0.381942 12 6 0 -4.648365 0.797863 -0.411019 13 1 0 -4.445224 1.793711 -0.782233 14 1 0 -6.761746 0.929400 -0.733809 15 1 0 -7.220547 -1.354821 0.117464 16 1 0 -5.340825 -2.765433 0.910946 17 1 0 -3.041013 -1.911196 0.852250 18 1 0 -0.814041 -0.905927 1.017982 19 6 0 2.084275 -0.255765 -0.135544 20 6 0 3.574449 -0.239387 -0.045021 21 6 0 4.276058 -1.326799 -0.578879 22 6 0 5.660315 -1.364545 -0.522617 23 6 0 6.363029 -0.317267 0.070129 24 6 0 5.676186 0.767395 0.604784 25 6 0 4.288324 0.808341 0.547052 26 1 0 3.774467 1.663857 0.966074 27 1 0 6.220670 1.583122 1.064320 28 1 0 7.445255 -0.346730 0.113743 29 1 0 6.195263 -2.208824 -0.940219 30 1 0 3.712750 -2.130116 -1.035584 31 8 0 1.484479 -1.173277 -0.650431 32 1 0 1.702590 1.870594 0.093249 33 1 0 1.487577 0.922935 1.563926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3409351 0.1184936 0.1116330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1617824656 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.99D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000412 -0.000036 -0.000095 Ang= -0.05 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) = -857.220201544 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0040 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 -0.000211209 0.000207320 -0.000058710 2 7 0.000185656 0.000060276 -0.000002476 3 6 0.000078180 -0.000231849 -0.000003671 4 6 -0.000014857 -0.000211192 -0.000092398 5 7 0.000078397 0.000336577 0.000264838 6 7 -0.000232466 0.000129907 -0.000008407 7 6 -0.000037963 0.000005245 -0.000006635 8 6 0.000013960 -0.000017398 -0.000023702 9 6 0.000023538 -0.000022666 0.000013576 10 6 0.000004990 -0.000026544 0.000017606 11 6 -0.000014572 0.000026348 -0.000024493 12 6 0.000003637 0.000017964 0.000038304 13 1 -0.000002545 0.000012210 -0.000004012 14 1 0.000001092 0.000007459 0.000002341 15 1 -0.000000546 0.000005667 0.000001029 16 1 0.000000294 -0.000002127 -0.000005634 17 1 -0.000026027 0.000007389 -0.000019325 18 1 0.000040536 -0.000003398 -0.000003538 19 6 0.000007202 -0.000060335 -0.000038662 20 6 -0.000001477 0.000086059 0.000081677 21 6 -0.000043915 -0.000035748 -0.000050113 22 6 0.000011483 -0.000030207 0.000030061 23 6 0.000001732 0.000015192 -0.000019268 24 6 -0.000001998 0.000021449 -0.000004797 25 6 0.000027716 0.000004892 -0.000022323 26 1 0.000006887 -0.000007810 0.000006262 27 1 0.000003823 -0.000003975 -0.000005597 28 1 -0.000002556 -0.000002343 -0.000001944 29 1 -0.000010877 0.000006029 -0.000000649 30 1 0.000013415 -0.000005662 0.000011543 31 8 -0.000013851 -0.000107604 -0.000013140 32 1 0.000071986 -0.000082957 0.000000420 33 1 0.000040334 -0.000098165 -0.000058165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336577 RMS 0.000076732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273067 RMS 0.000050191 Search for a local minimum. Step number 24 out of a maximum of 182 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 17 18 19 20 21 22 23 24 DE= 1.89D-06 DEPred=-1.96D-06 R=-9.64D-01 Trust test=-9.64D-01 RLast= 3.67D-02 DXMaxT set to 4.93D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00131 0.00172 0.00223 0.00326 0.00720 Eigenvalues --- 0.01288 0.01337 0.01455 0.01588 0.01749 Eigenvalues --- 0.01759 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01860 0.01890 Eigenvalues --- 0.03540 0.04010 0.05099 0.05732 0.05956 Eigenvalues --- 0.09607 0.12441 0.15604 0.15926 0.15976 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16009 0.16047 0.17982 0.19816 Eigenvalues --- 0.21982 0.21998 0.22003 0.22020 0.23476 Eigenvalues --- 0.23540 0.23701 0.24403 0.24842 0.25098 Eigenvalues --- 0.25406 0.27080 0.28414 0.28861 0.29196 Eigenvalues --- 0.33293 0.34717 0.34770 0.34805 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34820 0.34849 0.34874 0.34984 0.36179 Eigenvalues --- 0.37712 0.38225 0.38264 0.38561 0.38611 Eigenvalues --- 0.39421 0.41497 0.41747 0.41778 0.41790 Eigenvalues --- 0.41792 0.41798 0.41830 0.42808 0.44373 Eigenvalues --- 0.45761 0.49904 0.74014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.91234395D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31658 0.68342 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00568524 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72465 0.00017 0.00028 0.00000 0.00028 2.72493 R2 2.90147 0.00010 0.00040 0.00000 0.00040 2.90187 R3 2.06014 -0.00011 -0.00044 0.00000 -0.00044 2.05970 R4 2.06885 0.00007 0.00028 0.00000 0.00028 2.06913 R5 2.55165 0.00011 0.00019 0.00000 0.00019 2.55184 R6 2.55826 0.00025 0.00038 0.00000 0.00038 2.55864 R7 2.60737 0.00003 -0.00001 0.00000 -0.00001 2.60737 R8 2.03090 0.00002 0.00003 0.00000 0.00003 2.03093 R9 2.58543 0.00027 0.00055 0.00000 0.00055 2.58598 R10 2.77018 -0.00003 -0.00004 0.00000 -0.00004 2.77014 R11 2.44748 0.00018 0.00035 0.00000 0.00035 2.44784 R12 2.64493 0.00001 0.00005 0.00000 0.00005 2.64498 R13 2.64522 0.00002 0.00007 0.00000 0.00007 2.64529 R14 2.62427 0.00003 0.00005 0.00000 0.00005 2.62432 R15 2.04803 0.00001 0.00002 0.00000 0.00002 2.04805 R16 2.62969 0.00003 0.00003 0.00000 0.00003 2.62972 R17 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R18 2.62989 0.00004 0.00009 0.00000 0.00009 2.62998 R19 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R20 2.62432 -0.00001 -0.00004 0.00000 -0.00004 2.62428 R21 2.04796 0.00001 0.00001 0.00000 0.00001 2.04798 R22 2.04473 0.00001 0.00002 0.00000 0.00002 2.04475 R23 2.82138 -0.00002 0.00002 0.00000 0.00002 2.82140 R24 2.28859 0.00007 0.00007 0.00000 0.00007 2.28866 R25 2.64543 0.00005 0.00015 0.00000 0.00015 2.64558 R26 2.64420 0.00002 0.00007 0.00000 0.00007 2.64427 R27 2.61900 -0.00001 -0.00004 0.00000 -0.00004 2.61895 R28 2.04511 0.00001 0.00003 0.00000 0.00003 2.04514 R29 2.63340 0.00003 0.00007 0.00000 0.00007 2.63348 R30 2.04699 0.00000 0.00001 0.00000 0.00001 2.04700 R31 2.62808 0.00002 0.00001 0.00000 0.00001 2.62809 R32 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R33 2.62609 0.00001 0.00004 0.00000 0.00004 2.62613 R34 2.04671 0.00000 -0.00000 0.00000 -0.00000 2.04671 R35 2.04539 -0.00000 -0.00002 0.00000 -0.00002 2.04537 A1 1.98493 0.00015 0.00046 0.00000 0.00046 1.98539 A2 1.84974 -0.00005 0.00007 0.00000 0.00007 1.84981 A3 1.92288 -0.00001 -0.00027 0.00000 -0.00027 1.92261 A4 1.92895 -0.00001 0.00110 0.00000 0.00110 1.93005 A5 1.89709 -0.00012 -0.00173 0.00000 -0.00173 1.89536 A6 1.87726 0.00003 0.00045 0.00000 0.00045 1.87771 A7 2.27483 -0.00007 -0.00029 0.00000 -0.00029 2.27454 A8 2.08028 0.00001 0.00018 0.00000 0.00018 2.08046 A9 1.92784 0.00005 0.00016 0.00000 0.00016 1.92800 A10 1.83104 -0.00006 -0.00014 0.00000 -0.00014 1.83090 A11 2.13457 0.00005 0.00010 0.00000 0.00010 2.13467 A12 2.31727 0.00002 0.00007 0.00000 0.00007 2.31734 A13 1.87409 0.00014 0.00028 0.00000 0.00028 1.87437 A14 2.27399 -0.00008 -0.00009 0.00000 -0.00009 2.27390 A15 2.13511 -0.00006 -0.00019 0.00000 -0.00019 2.13492 A16 1.91643 -0.00013 -0.00027 0.00000 -0.00027 1.91616 A17 1.87538 -0.00000 -0.00003 0.00000 -0.00003 1.87535 A18 2.11694 -0.00004 -0.00013 0.00000 -0.00013 2.11682 A19 2.09669 0.00002 0.00010 0.00000 0.00010 2.09679 A20 2.06955 0.00002 0.00003 0.00000 0.00003 2.06958 A21 2.10752 -0.00001 0.00003 0.00000 0.00003 2.10755 A22 2.09493 -0.00003 -0.00016 0.00000 -0.00016 2.09478 A23 2.08069 0.00003 0.00013 0.00000 0.00013 2.08082 A24 2.09857 -0.00002 -0.00006 0.00000 -0.00006 2.09852 A25 2.08855 0.00000 -0.00000 0.00000 -0.00000 2.08855 A26 2.09605 0.00001 0.00006 0.00000 0.00006 2.09611 A27 2.08474 0.00000 0.00001 0.00000 0.00001 2.08475 A28 2.09844 0.00000 0.00004 0.00000 0.00004 2.09848 A29 2.10000 -0.00001 -0.00005 0.00000 -0.00005 2.09995 A30 2.10216 0.00001 0.00006 0.00000 0.00006 2.10222 A31 2.09436 -0.00000 -0.00003 0.00000 -0.00003 2.09433 A32 2.08667 -0.00001 -0.00003 0.00000 -0.00003 2.08664 A33 2.10381 -0.00002 -0.00007 0.00000 -0.00007 2.10374 A34 2.07575 0.00001 -0.00000 0.00000 -0.00000 2.07575 A35 2.10362 0.00001 0.00007 0.00000 0.00007 2.10369 A36 2.05168 -0.00015 -0.00030 0.00000 -0.00030 2.05137 A37 2.10371 0.00015 0.00028 0.00000 0.00028 2.10400 A38 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A39 2.05849 0.00002 -0.00005 0.00000 -0.00005 2.05844 A40 2.14490 -0.00002 0.00011 0.00000 0.00011 2.14501 A41 2.07979 -0.00000 -0.00007 0.00000 -0.00007 2.07973 A42 2.10164 -0.00000 0.00003 0.00000 0.00003 2.10167 A43 2.06764 -0.00001 -0.00013 0.00000 -0.00013 2.06750 A44 2.11391 0.00001 0.00010 0.00000 0.00010 2.11401 A45 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09493 A46 2.09305 0.00000 0.00005 0.00000 0.00005 2.09311 A47 2.09520 -0.00000 -0.00005 0.00000 -0.00005 2.09515 A48 2.09511 0.00001 0.00001 0.00000 0.00001 2.09512 A49 2.09481 -0.00001 -0.00003 0.00000 -0.00003 2.09477 A50 2.09327 -0.00000 0.00002 0.00000 0.00002 2.09329 A51 2.09468 -0.00001 -0.00001 0.00000 -0.00001 2.09467 A52 2.09699 -0.00000 -0.00002 0.00000 -0.00002 2.09697 A53 2.09152 0.00001 0.00003 0.00000 0.00003 2.09154 A54 2.10022 0.00000 0.00003 0.00000 0.00003 2.10025 A55 2.10998 -0.00001 -0.00002 0.00000 -0.00002 2.10996 A56 2.07298 0.00001 -0.00001 0.00000 -0.00001 2.07297 D1 1.07052 -0.00004 0.00092 0.00000 0.00092 1.07144 D2 -2.09725 -0.00001 0.00437 0.00000 0.00437 -2.09287 D3 -3.09009 0.00001 0.00263 0.00000 0.00263 -3.08746 D4 0.02533 0.00004 0.00607 0.00000 0.00607 0.03140 D5 -1.06419 0.00001 0.00306 0.00000 0.00306 -1.06114 D6 2.05122 0.00004 0.00650 0.00000 0.00650 2.05773 D7 3.00509 -0.00000 -0.00674 0.00000 -0.00674 2.99835 D8 -0.16122 -0.00001 -0.00763 0.00000 -0.00763 -0.16885 D9 0.92717 -0.00004 -0.00792 0.00000 -0.00792 0.91925 D10 -2.23915 -0.00005 -0.00881 0.00000 -0.00881 -2.24795 D11 -1.12921 0.00000 -0.00806 0.00000 -0.00806 -1.13727 D12 1.98766 -0.00001 -0.00895 0.00000 -0.00895 1.97871 D13 3.11753 0.00002 0.00282 0.00000 0.00282 3.12036 D14 -0.04733 0.00002 0.00368 0.00000 0.00368 -0.04365 D15 0.00033 -0.00001 -0.00039 0.00000 -0.00039 -0.00006 D16 3.11865 -0.00000 0.00047 0.00000 0.00047 3.11912 D17 -3.12087 0.00002 -0.00193 0.00000 -0.00193 -3.12280 D18 -0.00058 0.00004 0.00087 0.00000 0.00087 0.00030 D19 0.00002 -0.00003 -0.00021 0.00000 -0.00021 -0.00019 D20 3.14135 -0.00001 0.00042 0.00000 0.00042 -3.14141 D21 -3.11478 -0.00003 -0.00119 0.00000 -0.00119 -3.11597 D22 0.02655 -0.00001 -0.00056 0.00000 -0.00056 0.02599 D23 -0.00038 0.00005 0.00076 0.00000 0.00076 0.00038 D24 3.14145 0.00003 0.00019 0.00000 0.00019 -3.14154 D25 -0.12322 -0.00001 -0.00187 0.00000 -0.00187 -0.12509 D26 3.01868 -0.00002 -0.00180 0.00000 -0.00180 3.01688 D27 3.01807 0.00001 -0.00116 0.00000 -0.00116 3.01691 D28 -0.12322 0.00001 -0.00109 0.00000 -0.00109 -0.12430 D29 0.00058 -0.00005 -0.00099 0.00000 -0.00099 -0.00041 D30 3.13668 -0.00001 -0.00002 0.00000 -0.00002 3.13666 D31 -0.01457 -0.00001 -0.00016 0.00000 -0.00016 -0.01473 D32 -0.00521 -0.00000 -0.00010 0.00000 -0.00010 -0.00530 D33 3.12673 -0.00000 -0.00023 0.00000 -0.00023 3.12649 D34 -3.13890 0.00001 -0.00006 0.00000 -0.00006 -3.13896 D35 0.00393 0.00000 -0.00003 0.00000 -0.00003 0.00390 D36 0.00299 0.00000 0.00001 0.00000 0.00001 0.00300 D37 -3.13737 -0.00000 0.00005 0.00000 0.00005 -3.13732 D38 0.00345 0.00000 0.00009 0.00000 0.00009 0.00354 D39 3.13975 0.00000 0.00002 0.00000 0.00002 3.13976 D40 -3.12857 0.00001 0.00023 0.00000 0.00023 -3.12834 D41 0.00773 0.00000 0.00015 0.00000 0.00015 0.00789 D42 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D43 3.13950 0.00000 -0.00002 0.00000 -0.00002 3.13947 D44 -3.13566 -0.00000 0.00007 0.00000 0.00007 -3.13558 D45 0.00322 0.00000 0.00005 0.00000 0.00005 0.00327 D46 -0.00283 0.00000 -0.00008 0.00000 -0.00008 -0.00291 D47 3.13939 0.00000 -0.00005 0.00000 -0.00005 3.13934 D48 3.14148 -0.00000 -0.00006 0.00000 -0.00006 3.14142 D49 0.00051 0.00000 -0.00002 0.00000 -0.00002 0.00049 D50 0.00100 -0.00000 0.00008 0.00000 0.00008 0.00108 D51 3.14134 0.00000 0.00004 0.00000 0.00004 3.14138 D52 -3.14122 -0.00000 0.00004 0.00000 0.00004 -3.14118 D53 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D54 3.11742 0.00000 0.00343 0.00000 0.00343 3.12085 D55 -0.02319 0.00002 0.00418 0.00000 0.00418 -0.01901 D56 0.00091 0.00001 0.00433 0.00000 0.00433 0.00524 D57 -3.13970 0.00002 0.00507 0.00000 0.00507 -3.13462 D58 -3.14155 0.00001 0.00034 0.00000 0.00034 -3.14122 D59 0.00267 0.00000 0.00031 0.00000 0.00031 0.00298 D60 -0.00091 -0.00001 -0.00038 0.00000 -0.00038 -0.00129 D61 -3.13987 -0.00001 -0.00040 0.00000 -0.00040 -3.14027 D62 3.13933 -0.00001 -0.00094 0.00000 -0.00094 3.13839 D63 -0.00396 -0.00000 -0.00032 0.00000 -0.00032 -0.00428 D64 -0.00127 0.00001 -0.00018 0.00000 -0.00018 -0.00145 D65 3.13862 0.00001 0.00044 0.00000 0.00044 3.13906 D66 0.00204 0.00000 0.00057 0.00000 0.00057 0.00260 D67 -3.13917 0.00001 0.00047 0.00000 0.00047 -3.13870 D68 3.14092 0.00000 0.00059 0.00000 0.00059 3.14151 D69 -0.00028 0.00001 0.00049 0.00000 0.00049 0.00021 D70 -0.00099 0.00000 -0.00019 0.00000 -0.00019 -0.00117 D71 -3.14122 -0.00000 -0.00016 0.00000 -0.00016 -3.14137 D72 3.14022 -0.00000 -0.00009 0.00000 -0.00009 3.14013 D73 -0.00001 -0.00000 -0.00006 0.00000 -0.00006 -0.00007 D74 -0.00119 -0.00000 -0.00037 0.00000 -0.00037 -0.00156 D75 -3.13971 -0.00001 -0.00033 0.00000 -0.00033 -3.14004 D76 3.13905 0.00000 -0.00040 0.00000 -0.00040 3.13864 D77 0.00052 -0.00000 -0.00036 0.00000 -0.00036 0.00016 D78 0.00232 -0.00000 0.00056 0.00000 0.00056 0.00287 D79 -3.13761 -0.00000 -0.00005 0.00000 -0.00005 -3.13766 D80 3.14085 0.00000 0.00051 0.00000 0.00051 3.14136 D81 0.00092 -0.00000 -0.00009 0.00000 -0.00009 0.00083 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023612 0.001800 NO RMS Displacement 0.005683 0.001200 NO Predicted change in Energy=-1.802652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208539 1.088209 -0.158005 2 7 0 0.629162 1.087059 1.221253 3 6 0 1.326912 0.166894 1.921224 4 6 0 1.459880 0.707372 3.183736 5 7 0 0.834765 1.924663 3.175517 6 7 0 0.336543 2.153857 2.001997 7 6 0 2.120631 0.173657 4.378477 8 6 0 2.624108 -1.131970 4.408568 9 6 0 3.253335 -1.624417 5.544412 10 6 0 3.388001 -0.822980 6.674048 11 6 0 2.886325 0.475053 6.655810 12 6 0 2.259034 0.971199 5.520534 13 1 0 1.868324 1.980110 5.504925 14 1 0 2.984475 1.106204 7.531316 15 1 0 3.877167 -1.207868 7.560861 16 1 0 3.635117 -2.638612 5.548965 17 1 0 2.517197 -1.774464 3.542339 18 1 0 1.640609 -0.766206 1.490013 19 6 0 -0.736543 -0.067518 -0.517444 20 6 0 -1.372701 -0.044361 -1.867955 21 6 0 -2.215949 -1.106918 -2.214140 22 6 0 -2.832859 -1.137613 -3.454774 23 6 0 -2.613464 -0.108450 -4.368417 24 6 0 -1.776403 0.951170 -4.035773 25 6 0 -1.159442 0.985432 -2.791019 26 1 0 -0.514926 1.821438 -2.551848 27 1 0 -1.605815 1.752658 -4.743984 28 1 0 -3.096004 -0.132488 -5.338244 29 1 0 -3.485902 -1.962274 -3.713316 30 1 0 -2.373860 -1.896635 -1.491189 31 8 0 -0.928328 -0.971935 0.264877 32 1 0 -0.280640 2.048337 -0.321851 33 1 0 1.080724 1.044345 -0.818503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.441970 0.000000 3 C 2.534319 1.350377 0.000000 4 C 3.588611 2.164624 1.379759 0.000000 5 N 3.493448 2.136118 2.214770 1.368442 0.000000 6 N 2.411970 1.353974 2.221570 2.179613 1.295339 7 C 5.007212 3.609272 2.582271 1.465895 2.483260 8 C 5.622967 4.366105 3.091382 2.497762 3.750355 9 C 7.010469 5.738300 4.477431 3.771804 4.904804 10 C 7.774224 6.402532 5.274208 4.271053 5.129159 11 C 7.346739 5.916397 4.994300 3.760852 4.292168 12 C 6.038545 4.599318 3.804049 2.483722 2.904607 13 H 5.968178 4.547846 4.052627 2.678545 2.549011 14 H 8.175072 6.735337 5.924774 4.624382 4.925862 15 H 8.849390 7.483773 6.340290 5.354497 6.188716 16 H 7.628901 6.453331 5.134119 4.639134 5.856509 17 H 5.217025 4.140101 2.795293 2.721401 4.080278 18 H 2.864550 2.128344 1.074721 2.252286 3.275833 19 C 1.535605 2.494247 3.203108 4.373039 4.480598 20 C 2.589781 3.851074 4.657297 5.840223 5.846928 21 C 3.863214 4.970928 5.592468 6.777938 6.895342 22 C 5.007302 6.228963 6.921473 8.117968 8.172500 23 C 5.208000 6.571778 7.427110 8.619322 8.540185 24 C 4.358424 5.782865 6.762505 7.915446 7.731015 25 C 2.968956 4.394059 5.390473 6.529615 6.360705 26 H 2.606053 4.010554 5.112559 6.167490 5.885154 27 H 4.976401 6.404857 7.452552 8.563869 8.288818 28 H 6.264582 7.641411 8.505980 9.699773 9.600361 29 H 5.966119 7.112113 7.710031 8.897028 9.012905 30 H 4.165989 5.027715 5.440444 6.582807 6.831964 31 O 2.390709 2.753160 3.021014 4.128359 4.468848 32 H 1.089947 2.032969 3.339975 4.137238 3.673010 33 H 1.094938 2.089578 2.887322 4.034257 4.097273 6 7 8 9 10 6 N 0.000000 7 C 3.570968 0.000000 8 C 4.671316 1.399663 0.000000 9 C 5.944050 2.423942 1.388730 0.000000 10 C 6.324635 2.805202 2.410685 1.391586 0.000000 11 C 5.565765 2.421440 2.775135 2.403679 1.391726 12 C 4.180281 1.399830 2.406879 2.779645 2.413346 13 H 3.827145 2.143785 3.385003 3.861661 3.396112 14 H 6.219525 3.399451 3.858865 3.387678 2.149301 15 H 7.398525 3.888650 3.393062 2.151452 1.083449 16 H 6.813907 3.401848 2.143039 1.083684 2.150208 17 H 4.749695 2.156749 1.083781 2.138389 3.386918 18 H 3.238747 3.075221 3.101454 4.446972 5.470906 19 C 3.526132 5.673769 6.057444 7.422207 8.324671 20 C 4.767621 7.160224 7.520114 8.879187 9.810012 21 C 5.909627 7.994273 8.202868 9.506629 10.511173 22 C 7.117249 9.360358 9.571346 10.874929 11.890799 23 C 7.375822 9.949843 10.272060 11.618161 12.588254 24 C 6.508891 9.305428 9.747351 11.122583 12.021603 25 C 5.155210 7.925877 8.404326 9.785873 10.655378 26 H 4.644676 7.595443 8.186791 9.571997 10.360644 27 H 7.031499 9.979926 10.487255 11.868743 12.725704 28 H 8.419554 11.032754 11.345439 12.687480 13.668001 29 H 8.013640 10.073357 10.197383 11.455871 12.507831 30 H 5.996259 7.677209 7.769912 9.013274 10.051013 31 O 3.793160 5.246926 5.460365 6.766500 7.728541 32 H 2.406724 5.601214 6.397559 7.771173 8.405116 33 H 3.120904 5.371043 5.868615 7.233893 8.059078 11 12 13 14 15 11 C 0.000000 12 C 1.388707 0.000000 13 H 2.150828 1.082035 0.000000 14 H 1.083742 2.141900 2.473008 0.000000 15 H 2.152465 3.395530 4.292497 2.480464 0.000000 16 H 3.388318 3.863308 4.945310 4.286805 2.480593 17 H 3.858792 3.393901 4.285977 4.942523 4.280078 18 H 5.456921 4.432395 4.869663 6.466006 6.484786 19 C 8.054510 6.819795 6.873648 8.944616 9.372606 20 C 9.542728 8.295218 8.304341 10.423775 10.854374 21 C 10.354315 9.174379 9.262559 11.265711 11.518980 22 C 11.727475 10.532361 10.587612 12.632113 12.898589 23 C 12.333764 11.076923 11.042254 13.206663 13.625149 24 C 11.673803 10.373435 10.264875 12.509498 13.080758 25 C 10.289378 8.987107 8.887037 11.123724 11.719190 26 H 9.907686 8.577944 8.403371 10.697083 11.433900 27 H 12.319370 10.995820 10.824116 13.121419 13.792643 28 H 13.416955 12.157616 12.111231 14.287483 14.702669 29 H 12.412276 11.263815 11.366006 13.331282 13.486697 30 H 9.983388 8.879890 9.053777 10.914871 11.022221 31 O 7.582175 6.446470 6.632792 8.510571 8.739556 32 H 7.822572 6.460931 6.210798 8.556916 9.488275 33 H 7.710359 6.448035 6.440629 8.564319 9.116265 16 17 18 19 20 16 H 0.000000 17 H 2.454189 0.000000 18 H 4.894798 2.448884 0.000000 19 C 7.907165 5.475613 3.188872 0.000000 20 C 9.317676 6.884464 4.569141 1.493021 0.000000 21 C 9.841080 7.482336 5.358160 2.479470 1.399978 22 C 11.187270 8.831097 6.678382 3.763980 2.417696 23 C 11.991703 9.574933 7.269868 4.284215 2.792115 24 C 11.577490 9.126438 6.720094 3.807581 2.419399 25 C 10.279923 7.825990 5.407010 2.541001 1.399285 26 H 10.135979 7.698273 5.261072 2.784972 2.164415 27 H 12.356998 9.904694 7.466369 4.683194 3.399288 28 H 13.043004 10.633385 8.334399 5.367624 3.875622 29 H 11.702828 9.418970 7.401779 4.621977 3.398435 30 H 9.285586 7.019528 5.126539 2.640957 2.138970 31 O 7.178052 4.822598 2.853545 1.211106 2.367875 32 H 8.471547 6.113400 3.859494 2.173234 2.821776 33 H 7.786766 5.387585 2.986773 2.151589 2.882001 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407460 1.393576 0.000000 24 C 2.783393 2.411779 1.390726 0.000000 25 C 2.413902 2.783561 2.408099 1.389686 0.000000 26 H 3.403350 3.865756 3.380569 2.133242 1.082363 27 H 3.866465 3.394314 2.149449 1.083072 2.145217 28 H 3.388810 2.151042 1.083507 2.147578 3.389450 29 H 2.142881 1.083224 2.151039 3.393305 3.866783 30 H 1.082242 2.154637 3.396094 3.865470 3.386839 31 O 2.796733 4.182164 5.005267 4.786769 3.636372 32 H 4.157140 5.145805 5.144754 4.151422 2.828224 33 H 4.176577 5.198750 5.251462 4.303799 2.985404 26 27 28 29 30 26 H 0.000000 27 H 2.449536 0.000000 28 H 4.271275 2.475396 0.000000 29 H 4.948957 4.289257 2.478009 0.000000 30 H 4.290070 4.948526 4.293430 2.485718 0.000000 31 O 3.988455 5.742045 6.066173 4.831974 2.455281 32 H 2.253722 4.625881 6.151949 6.153108 4.616463 33 H 2.480819 4.809220 6.265625 6.186580 4.586505 31 32 33 31 O 0.000000 32 H 3.144168 0.000000 33 H 3.045552 1.762945 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322170 0.922514 0.487900 2 7 0 -0.090646 0.917089 0.199458 3 6 0 -1.042818 0.012006 0.512050 4 6 0 -2.213370 0.539549 0.006837 5 7 0 -1.902454 1.734660 -0.582800 6 7 0 -0.632402 1.962518 -0.468988 7 6 0 -3.580977 0.012669 0.036788 8 6 0 -3.853470 -1.275192 0.512412 9 6 0 -5.154092 -1.761114 0.541261 10 6 0 -6.207517 -0.970930 0.091353 11 6 0 -5.946334 0.309243 -0.388065 12 6 0 -4.647118 0.798922 -0.415619 13 1 0 -4.442480 1.793943 -0.788251 14 1 0 -6.759762 0.931453 -0.742588 15 1 0 -7.221980 -1.350796 0.112043 16 1 0 -5.344777 -2.761573 0.911520 17 1 0 -3.044066 -1.909163 0.855233 18 1 0 -0.817699 -0.903837 1.027391 19 6 0 2.083833 -0.259994 -0.128240 20 6 0 3.574324 -0.240366 -0.043589 21 6 0 4.276165 -1.326451 -0.580038 22 6 0 5.660670 -1.361469 -0.528918 23 6 0 6.363502 -0.313077 0.061807 24 6 0 5.676499 0.770044 0.599390 25 6 0 4.288365 0.808572 0.546219 26 1 0 3.774382 1.662889 0.967494 27 1 0 6.221066 1.586452 1.057615 28 1 0 7.445933 -0.340504 0.101515 29 1 0 6.195796 -2.204478 -0.948858 30 1 0 3.712648 -2.130861 -1.034593 31 8 0 1.483791 -1.180994 -0.636655 32 1 0 1.703846 1.867416 0.101289 33 1 0 1.486279 0.917584 1.570458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422922 0.1184804 0.1116332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1258599238 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.98D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000284 0.000024 0.000065 Ang= 0.03 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) = -857.220203399 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0041 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 -0.000042378 0.000054610 -0.000016676 2 7 0.000052860 -0.000019499 0.000009795 3 6 0.000019589 -0.000060586 0.000018439 4 6 0.000011963 -0.000014811 -0.000039981 5 7 0.000009635 0.000060439 0.000031244 6 7 -0.000048994 0.000025036 0.000023698 7 6 -0.000025887 -0.000015253 0.000009625 8 6 0.000007567 0.000001597 -0.000016194 9 6 0.000010865 0.000000787 0.000007586 10 6 -0.000009259 -0.000004851 0.000001941 11 6 0.000005139 0.000006168 -0.000004533 12 6 -0.000006373 -0.000004648 0.000000783 13 1 0.000001666 0.000006172 0.000000220 14 1 0.000002899 0.000003149 -0.000000087 15 1 -0.000000517 0.000001926 0.000000294 16 1 0.000001172 -0.000000671 -0.000001972 17 1 -0.000015910 0.000001051 -0.000006308 18 1 0.000012035 0.000002279 0.000004604 19 6 -0.000015207 -0.000020319 -0.000007417 20 6 -0.000018529 0.000034065 0.000030648 21 6 -0.000007367 -0.000007037 -0.000012785 22 6 0.000013132 -0.000010746 0.000007324 23 6 -0.000000217 0.000007064 0.000001783 24 6 -0.000015649 0.000009463 0.000009972 25 6 0.000032519 -0.000021507 -0.000016146 26 1 0.000000615 -0.000001134 0.000001168 27 1 0.000000766 0.000000721 -0.000000028 28 1 0.000002560 -0.000002218 -0.000002790 29 1 -0.000004318 0.000002788 0.000002013 30 1 0.000001939 -0.000000188 -0.000000021 31 8 0.000008752 0.000000880 -0.000011450 32 1 0.000011175 -0.000019383 -0.000017900 33 1 0.000003755 -0.000015346 -0.000006850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060586 RMS 0.000018170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056515 RMS 0.000010685 Search for a local minimum. Step number 25 out of a maximum of 182 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 17 18 19 20 21 22 23 24 25 DE= -1.85D-06 DEPred=-1.80D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.2963D-01 7.5189D-02 Trust test= 1.03D+00 RLast= 2.51D-02 DXMaxT set to 4.93D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00134 0.00167 0.00224 0.00330 0.00724 Eigenvalues --- 0.01289 0.01343 0.01459 0.01590 0.01749 Eigenvalues --- 0.01758 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01854 0.01927 Eigenvalues --- 0.03538 0.03992 0.05103 0.05712 0.05957 Eigenvalues --- 0.09608 0.12535 0.15604 0.15927 0.15977 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16009 0.16057 0.17995 0.20018 Eigenvalues --- 0.21985 0.21998 0.22002 0.22022 0.23483 Eigenvalues --- 0.23551 0.23702 0.24469 0.24839 0.25099 Eigenvalues --- 0.25388 0.27071 0.28425 0.28900 0.29256 Eigenvalues --- 0.33343 0.34726 0.34771 0.34805 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34821 0.34851 0.34878 0.34979 0.36162 Eigenvalues --- 0.37720 0.38227 0.38263 0.38565 0.38614 Eigenvalues --- 0.39432 0.41497 0.41747 0.41778 0.41790 Eigenvalues --- 0.41792 0.41797 0.41847 0.42813 0.44344 Eigenvalues --- 0.45478 0.49601 0.74052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.93845342D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46909 0.00000 0.53091 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139707 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72493 0.00005 0.00007 0.00000 0.00007 2.72500 R2 2.90187 0.00001 0.00010 0.00000 0.00010 2.90197 R3 2.05970 -0.00002 -0.00011 0.00000 -0.00011 2.05960 R4 2.06913 0.00001 0.00007 0.00000 0.00007 2.06920 R5 2.55184 0.00003 0.00005 0.00000 0.00005 2.55189 R6 2.55864 0.00006 0.00009 0.00000 0.00009 2.55873 R7 2.60737 -0.00001 -0.00000 0.00000 -0.00000 2.60736 R8 2.03093 -0.00000 0.00001 0.00000 0.00001 2.03093 R9 2.58598 0.00004 0.00014 0.00000 0.00014 2.58612 R10 2.77014 -0.00002 -0.00001 0.00000 -0.00001 2.77013 R11 2.44784 0.00001 0.00009 0.00000 0.00009 2.44792 R12 2.64498 -0.00001 0.00001 0.00000 0.00001 2.64499 R13 2.64529 -0.00000 0.00002 0.00000 0.00002 2.64531 R14 2.62432 0.00001 0.00001 0.00000 0.00001 2.62433 R15 2.04805 0.00001 0.00000 0.00000 0.00000 2.04805 R16 2.62972 0.00001 0.00001 0.00000 0.00001 2.62972 R17 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R18 2.62998 0.00000 0.00002 0.00000 0.00002 2.63000 R19 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R20 2.62428 -0.00000 -0.00001 0.00000 -0.00001 2.62426 R21 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R22 2.04475 0.00001 0.00000 0.00000 0.00000 2.04475 R23 2.82140 -0.00002 0.00000 0.00000 0.00000 2.82141 R24 2.28866 -0.00001 0.00002 0.00000 0.00002 2.28868 R25 2.64558 0.00001 0.00004 0.00000 0.00004 2.64561 R26 2.64427 -0.00000 0.00002 0.00000 0.00002 2.64428 R27 2.61895 -0.00001 -0.00001 0.00000 -0.00001 2.61894 R28 2.04514 -0.00000 0.00001 0.00000 0.00001 2.04515 R29 2.63348 0.00001 0.00002 0.00000 0.00002 2.63350 R30 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R31 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R32 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R33 2.62613 -0.00000 0.00001 0.00000 0.00001 2.62614 R34 2.04671 0.00000 -0.00000 0.00000 -0.00000 2.04671 R35 2.04537 -0.00000 -0.00001 0.00000 -0.00001 2.04536 A1 1.98539 0.00001 0.00011 0.00000 0.00011 1.98550 A2 1.84981 0.00001 0.00002 0.00000 0.00002 1.84983 A3 1.92261 0.00000 -0.00007 0.00000 -0.00007 1.92255 A4 1.93005 -0.00001 0.00027 0.00000 0.00027 1.93032 A5 1.89536 -0.00001 -0.00043 0.00000 -0.00043 1.89493 A6 1.87771 -0.00000 0.00011 0.00000 0.00011 1.87782 A7 2.27454 0.00000 -0.00007 0.00000 -0.00007 2.27447 A8 2.08046 -0.00001 0.00004 0.00000 0.00004 2.08050 A9 1.92800 0.00001 0.00004 0.00000 0.00004 1.92804 A10 1.83090 -0.00002 -0.00004 0.00000 -0.00004 1.83086 A11 2.13467 0.00002 0.00002 0.00000 0.00002 2.13469 A12 2.31734 0.00000 0.00002 0.00000 0.00002 2.31736 A13 1.87437 0.00004 0.00007 0.00000 0.00007 1.87444 A14 2.27390 -0.00004 -0.00002 0.00000 -0.00002 2.27387 A15 2.13492 -0.00001 -0.00005 0.00000 -0.00005 2.13487 A16 1.91616 -0.00003 -0.00007 0.00000 -0.00007 1.91609 A17 1.87535 -0.00000 -0.00001 0.00000 -0.00001 1.87534 A18 2.11682 -0.00002 -0.00003 0.00000 -0.00003 2.11678 A19 2.09679 0.00001 0.00002 0.00000 0.00002 2.09681 A20 2.06958 0.00001 0.00001 0.00000 0.00001 2.06959 A21 2.10755 -0.00001 0.00001 0.00000 0.00001 2.10755 A22 2.09478 -0.00001 -0.00004 0.00000 -0.00004 2.09474 A23 2.08082 0.00002 0.00003 0.00000 0.00003 2.08085 A24 2.09852 -0.00000 -0.00001 0.00000 -0.00001 2.09850 A25 2.08855 0.00000 -0.00000 0.00000 -0.00000 2.08855 A26 2.09611 0.00000 0.00001 0.00000 0.00001 2.09612 A27 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A28 2.09848 0.00000 0.00001 0.00000 0.00001 2.09849 A29 2.09995 -0.00000 -0.00001 0.00000 -0.00001 2.09994 A30 2.10222 -0.00000 0.00001 0.00000 0.00001 2.10223 A31 2.09433 0.00000 -0.00001 0.00000 -0.00001 2.09432 A32 2.08664 -0.00000 -0.00001 0.00000 -0.00001 2.08663 A33 2.10374 -0.00000 -0.00002 0.00000 -0.00002 2.10373 A34 2.07575 0.00000 -0.00000 0.00000 -0.00000 2.07575 A35 2.10369 0.00000 0.00002 0.00000 0.00002 2.10371 A36 2.05137 -0.00002 -0.00007 0.00000 -0.00007 2.05130 A37 2.10400 0.00001 0.00007 0.00000 0.00007 2.10407 A38 2.12752 0.00001 0.00000 0.00000 0.00000 2.12752 A39 2.05844 0.00000 -0.00001 0.00000 -0.00001 2.05843 A40 2.14501 -0.00001 0.00003 0.00000 0.00003 2.14504 A41 2.07973 0.00000 -0.00002 0.00000 -0.00002 2.07971 A42 2.10167 -0.00000 0.00001 0.00000 0.00001 2.10168 A43 2.06750 -0.00000 -0.00003 0.00000 -0.00003 2.06747 A44 2.11401 0.00000 0.00002 0.00000 0.00002 2.11403 A45 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A46 2.09311 0.00000 0.00001 0.00000 0.00001 2.09312 A47 2.09515 0.00000 -0.00001 0.00000 -0.00001 2.09514 A48 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A49 2.09477 -0.00000 -0.00001 0.00000 -0.00001 2.09477 A50 2.09329 -0.00000 0.00001 0.00000 0.00001 2.09330 A51 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A52 2.09697 0.00000 -0.00000 0.00000 -0.00000 2.09696 A53 2.09154 -0.00000 0.00001 0.00000 0.00001 2.09155 A54 2.10025 -0.00000 0.00001 0.00000 0.00001 2.10026 A55 2.10996 -0.00000 -0.00001 0.00000 -0.00001 2.10996 A56 2.07297 0.00000 -0.00000 0.00000 -0.00000 2.07297 D1 1.07144 -0.00000 0.00023 0.00000 0.00023 1.07167 D2 -2.09287 0.00000 0.00107 0.00000 0.00107 -2.09180 D3 -3.08746 -0.00000 0.00065 0.00000 0.00065 -3.08682 D4 0.03140 0.00001 0.00149 0.00000 0.00149 0.03289 D5 -1.06114 0.00001 0.00075 0.00000 0.00075 -1.06039 D6 2.05773 0.00001 0.00160 0.00000 0.00160 2.05933 D7 2.99835 0.00000 -0.00166 0.00000 -0.00166 2.99669 D8 -0.16885 0.00000 -0.00188 0.00000 -0.00188 -0.17073 D9 0.91925 -0.00001 -0.00195 0.00000 -0.00195 0.91730 D10 -2.24795 -0.00001 -0.00217 0.00000 -0.00217 -2.25012 D11 -1.13727 0.00000 -0.00198 0.00000 -0.00198 -1.13925 D12 1.97871 -0.00000 -0.00220 0.00000 -0.00220 1.97651 D13 3.12036 0.00000 0.00069 0.00000 0.00069 3.12105 D14 -0.04365 0.00001 0.00091 0.00000 0.00091 -0.04274 D15 -0.00006 -0.00000 -0.00010 0.00000 -0.00010 -0.00015 D16 3.11912 -0.00000 0.00011 0.00000 0.00011 3.11924 D17 -3.12280 0.00000 -0.00047 0.00000 -0.00047 -3.12328 D18 0.00030 0.00001 0.00021 0.00000 0.00021 0.00051 D19 -0.00019 -0.00000 -0.00005 0.00000 -0.00005 -0.00024 D20 -3.14141 -0.00000 0.00010 0.00000 0.00010 -3.14131 D21 -3.11597 -0.00001 -0.00029 0.00000 -0.00029 -3.11626 D22 0.02599 -0.00001 -0.00014 0.00000 -0.00014 0.02585 D23 0.00038 0.00001 0.00019 0.00000 0.00019 0.00057 D24 -3.14154 0.00001 0.00005 0.00000 0.00005 -3.14149 D25 -0.12509 0.00000 -0.00046 0.00000 -0.00046 -0.12555 D26 3.01688 -0.00001 -0.00044 0.00000 -0.00044 3.01644 D27 3.01691 0.00000 -0.00029 0.00000 -0.00029 3.01663 D28 -0.12430 -0.00001 -0.00027 0.00000 -0.00027 -0.12457 D29 -0.00041 -0.00001 -0.00024 0.00000 -0.00024 -0.00066 D30 3.13666 -0.00001 -0.00001 0.00000 -0.00001 3.13666 D31 -0.01473 -0.00001 -0.00004 0.00000 -0.00004 -0.01477 D32 -0.00530 -0.00000 -0.00002 0.00000 -0.00002 -0.00533 D33 3.12649 -0.00000 -0.00006 0.00000 -0.00006 3.12644 D34 -3.13896 0.00001 -0.00001 0.00000 -0.00001 -3.13897 D35 0.00390 0.00000 -0.00001 0.00000 -0.00001 0.00389 D36 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D37 -3.13732 -0.00000 0.00001 0.00000 0.00001 -3.13731 D38 0.00354 0.00000 0.00002 0.00000 0.00002 0.00356 D39 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D40 -3.12834 0.00000 0.00006 0.00000 0.00006 -3.12828 D41 0.00789 0.00000 0.00004 0.00000 0.00004 0.00793 D42 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D43 3.13947 0.00000 -0.00001 0.00000 -0.00001 3.13947 D44 -3.13558 -0.00000 0.00002 0.00000 0.00002 -3.13557 D45 0.00327 0.00000 0.00001 0.00000 0.00001 0.00328 D46 -0.00291 0.00000 -0.00002 0.00000 -0.00002 -0.00293 D47 3.13934 0.00000 -0.00001 0.00000 -0.00001 3.13933 D48 3.14142 0.00000 -0.00001 0.00000 -0.00001 3.14141 D49 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00049 D50 0.00108 -0.00000 0.00002 0.00000 0.00002 0.00109 D51 3.14138 0.00000 0.00001 0.00000 0.00001 3.14139 D52 -3.14118 -0.00000 0.00001 0.00000 0.00001 -3.14117 D53 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D54 3.12085 -0.00000 0.00084 0.00000 0.00084 3.12170 D55 -0.01901 0.00001 0.00103 0.00000 0.00103 -0.01798 D56 0.00524 0.00000 0.00106 0.00000 0.00106 0.00630 D57 -3.13462 0.00001 0.00125 0.00000 0.00125 -3.13337 D58 -3.14122 0.00000 0.00008 0.00000 0.00008 -3.14114 D59 0.00298 0.00000 0.00008 0.00000 0.00008 0.00306 D60 -0.00129 -0.00001 -0.00009 0.00000 -0.00009 -0.00138 D61 -3.14027 -0.00001 -0.00010 0.00000 -0.00010 -3.14037 D62 3.13839 0.00000 -0.00023 0.00000 -0.00023 3.13816 D63 -0.00428 -0.00000 -0.00008 0.00000 -0.00008 -0.00436 D64 -0.00145 0.00001 -0.00004 0.00000 -0.00004 -0.00150 D65 3.13906 0.00000 0.00011 0.00000 0.00011 3.13917 D66 0.00260 -0.00000 0.00014 0.00000 0.00014 0.00274 D67 -3.13870 0.00000 0.00012 0.00000 0.00012 -3.13859 D68 3.14151 -0.00000 0.00014 0.00000 0.00014 -3.14153 D69 0.00021 0.00000 0.00012 0.00000 0.00012 0.00033 D70 -0.00117 0.00000 -0.00005 0.00000 -0.00005 -0.00122 D71 -3.14137 0.00000 -0.00004 0.00000 -0.00004 -3.14141 D72 3.14013 -0.00000 -0.00002 0.00000 -0.00002 3.14011 D73 -0.00007 -0.00000 -0.00001 0.00000 -0.00001 -0.00009 D74 -0.00156 0.00000 -0.00009 0.00000 -0.00009 -0.00165 D75 -3.14004 -0.00000 -0.00008 0.00000 -0.00008 -3.14012 D76 3.13864 0.00001 -0.00010 0.00000 -0.00010 3.13854 D77 0.00016 0.00000 -0.00009 0.00000 -0.00009 0.00007 D78 0.00287 -0.00001 0.00014 0.00000 0.00014 0.00301 D79 -3.13766 -0.00000 -0.00001 0.00000 -0.00001 -3.13767 D80 3.14136 -0.00001 0.00013 0.00000 0.00013 3.14149 D81 0.00083 0.00000 -0.00002 0.00000 -0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005810 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-7.537390D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210001 1.087269 -0.158802 2 7 0 0.630338 1.086567 1.220581 3 6 0 1.328321 0.166750 1.920825 4 6 0 1.460035 0.707092 3.183526 5 7 0 0.834062 1.924021 3.175184 6 7 0 0.336278 2.152989 2.001384 7 6 0 2.120488 0.173676 4.378559 8 6 0 2.624543 -1.131731 4.408828 9 6 0 3.253499 -1.623942 5.544932 10 6 0 3.387280 -0.822481 6.674660 11 6 0 2.884996 0.475327 6.656247 12 6 0 2.258001 0.971245 5.520715 13 1 0 1.866829 1.979977 5.504964 14 1 0 2.982451 1.106482 7.531831 15 1 0 3.876223 -1.207162 7.561686 16 1 0 3.635738 -2.637964 5.549610 17 1 0 2.518254 -1.774226 3.542519 18 1 0 1.643166 -0.765954 1.489584 19 6 0 -0.734836 -0.068707 -0.518309 20 6 0 -1.372262 -0.044666 -1.868209 21 6 0 -2.216111 -1.106848 -2.214160 22 6 0 -2.834129 -1.136796 -3.454254 23 6 0 -2.615144 -0.107335 -4.367674 24 6 0 -1.777420 0.951854 -4.035320 25 6 0 -1.159470 0.985450 -2.791033 26 1 0 -0.514443 1.821121 -2.552084 27 1 0 -1.607095 1.753526 -4.743386 28 1 0 -3.098529 -0.130813 -5.337095 29 1 0 -3.487706 -1.961103 -3.712575 30 1 0 -2.373567 -1.896857 -1.491423 31 8 0 -0.925254 -0.974042 0.263299 32 1 0 -0.278909 2.047385 -0.323138 33 1 0 1.082387 1.042842 -0.819058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442006 0.000000 3 C 2.534333 1.350402 0.000000 4 C 3.588632 2.164614 1.379758 0.000000 5 N 3.493575 2.136190 2.214884 1.368514 0.000000 6 N 2.412075 1.354023 2.221662 2.179658 1.295385 7 C 5.007220 3.609258 2.582253 1.465890 2.483286 8 C 5.622919 4.366076 3.091343 2.497742 3.750376 9 C 7.010430 5.738279 4.477392 3.771799 4.904837 10 C 7.774217 6.402513 5.274167 4.271052 5.129184 11 C 7.346766 5.916381 4.994265 3.760854 4.292185 12 C 6.038599 4.599320 3.804041 2.483743 2.904634 13 H 5.968270 4.547860 4.052633 2.678580 2.549042 14 H 8.175126 6.735333 5.924747 4.624394 4.925882 15 H 8.849380 7.483754 6.340249 5.354495 6.188736 16 H 7.628827 6.453298 5.134070 4.639120 5.856535 17 H 5.216893 4.140020 2.795214 2.721331 4.080254 18 H 2.864537 2.128384 1.074724 2.252297 3.275952 19 C 1.535658 2.494413 3.203347 4.372975 4.480435 20 C 2.589769 3.851067 4.657748 5.840126 5.846316 21 C 3.863245 4.970994 5.593133 6.777864 6.894545 22 C 5.007314 6.228961 6.922188 8.117875 8.171516 23 C 5.207986 6.571693 7.427735 8.619222 8.539211 24 C 4.358390 5.782727 6.762963 7.915349 7.730220 25 C 2.968915 4.393937 5.390823 6.529521 6.360097 26 H 2.605985 4.010373 5.112694 6.167402 5.884781 27 H 4.976358 6.404673 7.452934 8.563775 8.288068 28 H 6.264567 7.641306 8.506641 9.699668 9.599297 29 H 5.966147 7.112145 7.710841 8.896944 9.011831 30 H 4.166019 5.027846 5.441129 6.582720 6.831195 31 O 2.390810 2.753609 3.021158 4.128382 4.469120 32 H 1.089891 2.032970 3.339962 4.137270 3.673170 33 H 1.094974 2.089590 2.887036 4.034355 4.097817 6 7 8 9 10 6 N 0.000000 7 C 3.571000 0.000000 8 C 4.671330 1.399670 0.000000 9 C 5.944082 2.423958 1.388737 0.000000 10 C 6.324677 2.805205 2.410684 1.391590 0.000000 11 C 5.565812 2.421432 2.775133 2.403694 1.391737 12 C 4.180339 1.399839 2.406898 2.779676 2.413361 13 H 3.827217 2.143795 3.385022 3.861694 3.396135 14 H 6.219586 3.399446 3.858866 3.387691 2.149308 15 H 7.398566 3.888653 3.393068 2.151462 1.083448 16 H 6.813925 3.401862 2.143044 1.083684 2.150221 17 H 4.749645 2.156734 1.083783 2.138416 3.386935 18 H 3.238845 3.075210 3.101432 4.446928 5.470845 19 C 3.525914 5.673706 6.057402 7.422160 8.324591 20 C 4.766817 7.160243 7.520462 8.879551 9.810140 21 C 5.908640 7.994358 8.203445 9.507235 10.511421 22 C 7.116048 9.360476 9.572104 10.875747 11.891157 23 C 7.374608 9.949963 10.272813 11.618985 12.588632 24 C 6.507859 9.305514 9.747935 11.123223 12.021899 25 C 5.154383 7.925916 8.404713 9.786293 10.655557 26 H 4.644129 7.595442 8.186993 9.572226 10.360737 27 H 7.030518 9.980013 10.487825 11.869378 12.726011 28 H 8.418249 11.032894 11.346294 12.688427 13.668444 29 H 8.012361 10.073508 10.198266 11.456830 12.508259 30 H 5.995349 7.677260 7.770424 9.013803 10.051197 31 O 3.793510 5.246824 5.459975 6.766091 7.728290 32 H 2.406867 5.601236 6.397524 7.771151 8.405132 33 H 3.121537 5.371063 5.868373 7.233659 8.059018 11 12 13 14 15 11 C 0.000000 12 C 1.388701 0.000000 13 H 2.150835 1.082037 0.000000 14 H 1.083744 2.141892 2.473013 0.000000 15 H 2.152468 3.395536 4.292508 2.480457 0.000000 16 H 3.388339 3.863339 4.945343 4.286825 2.480621 17 H 3.858793 3.393906 4.285975 4.942526 4.280110 18 H 5.456861 4.432370 4.869645 6.465945 6.484723 19 C 8.054403 6.819706 6.873542 8.944498 9.372527 20 C 9.542588 8.295003 8.303888 10.423503 10.854534 21 C 10.354163 9.174118 9.261952 11.265354 11.519277 22 C 11.727300 10.532032 10.586825 12.631664 12.899019 23 C 12.333607 11.076602 11.041464 13.206234 13.625604 24 C 11.673680 10.373177 10.264239 12.509166 13.081115 25 C 10.289268 8.986905 8.886570 11.123474 11.719408 26 H 9.907609 8.577810 8.403077 10.696930 11.434019 27 H 12.319266 10.995576 10.823498 13.121110 13.793014 28 H 13.416789 12.157260 12.110344 14.287003 14.703204 29 H 12.412091 11.263457 11.365130 13.330779 13.487210 30 H 9.983200 8.879613 9.053189 10.914490 11.022447 31 O 7.582115 6.446524 6.633024 8.510599 8.739278 32 H 7.822626 6.461007 6.210918 8.557003 9.488290 33 H 7.710490 6.448249 6.441026 8.564556 9.116189 16 17 18 19 20 16 H 0.000000 17 H 2.454226 0.000000 18 H 4.894750 2.448865 0.000000 19 C 7.907126 5.475556 3.189464 0.000000 20 C 9.318224 6.885018 4.570321 1.493024 0.000000 21 C 9.841980 7.483245 5.359845 2.479480 1.399997 22 C 11.188487 8.832279 6.680211 3.763989 2.417714 23 C 11.992920 9.576088 7.271482 4.284234 2.792133 24 C 11.578426 9.127320 6.721297 3.807610 2.419417 25 C 10.280538 7.826580 5.407944 2.541030 1.399294 26 H 10.136315 7.698569 5.261493 2.785007 2.164417 27 H 12.357922 9.905542 7.467388 4.683230 3.399307 28 H 13.044404 10.634689 8.336103 5.367643 3.875640 29 H 11.704258 9.420344 7.403829 4.621990 3.398458 30 H 9.286395 7.020366 5.128303 2.640932 2.138969 31 O 7.177490 4.821963 2.853744 1.211115 2.367885 32 H 8.471489 6.113276 3.859431 2.173433 2.821231 33 H 7.786389 5.387109 2.985974 2.151347 2.882481 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.407463 1.393586 0.000000 24 C 2.783402 2.411790 1.390727 0.000000 25 C 2.413914 2.783572 2.408103 1.389691 0.000000 26 H 3.403361 3.865763 3.380570 2.133242 1.082360 27 H 3.866474 3.394324 2.149447 1.083072 2.145225 28 H 3.388809 2.151046 1.083507 2.147584 3.389457 29 H 2.142885 1.083224 2.151040 3.393311 3.866794 30 H 1.082245 2.154649 3.396111 3.865483 3.386843 31 O 2.796739 4.182163 5.005279 4.786793 3.636400 32 H 4.156669 5.145099 5.143839 4.150424 2.827296 33 H 4.177028 5.199440 5.252363 4.304778 2.986286 26 27 28 29 30 26 H 0.000000 27 H 2.449543 0.000000 28 H 4.271280 2.475399 0.000000 29 H 4.948964 4.289258 2.477999 0.000000 30 H 4.290070 4.948539 4.293445 2.485749 0.000000 31 O 3.988493 5.742075 6.066182 4.831980 2.455249 32 H 2.252748 4.624827 6.150981 6.152450 4.616225 33 H 2.481726 4.810274 6.266592 6.187235 4.586668 31 32 33 31 O 0.000000 32 H 3.144947 0.000000 33 H 3.044657 1.763001 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322154 0.921746 0.489431 2 7 0 -0.090635 0.916789 0.200669 3 6 0 -1.043177 0.012087 0.513339 4 6 0 -2.213287 0.539471 0.006940 5 7 0 -1.901828 1.734179 -0.583396 6 7 0 -0.631734 1.961798 -0.469068 7 6 0 -3.581021 0.012911 0.036493 8 6 0 -3.853975 -1.274699 0.512551 9 6 0 -5.154708 -1.760365 0.541041 10 6 0 -6.207774 -0.970167 0.090307 11 6 0 -5.946118 0.309750 -0.389571 12 6 0 -4.646807 0.799181 -0.416748 13 1 0 -4.441802 1.794000 -0.789725 14 1 0 -6.759268 0.931956 -0.744745 15 1 0 -7.222325 -1.349810 0.110703 16 1 0 -5.345744 -2.760628 0.911649 17 1 0 -3.044813 -1.908665 0.855959 18 1 0 -0.818598 -0.903319 1.029699 19 6 0 2.083725 -0.261029 -0.126442 20 6 0 3.574289 -0.240606 -0.043237 21 6 0 4.276182 -1.326364 -0.580329 22 6 0 5.660744 -1.360715 -0.530475 23 6 0 6.363607 -0.312053 0.059757 24 6 0 5.676571 0.770688 0.598066 25 6 0 4.288374 0.808625 0.546018 26 1 0 3.774364 1.662647 0.967851 27 1 0 6.221161 1.587260 1.055970 28 1 0 7.446086 -0.338983 0.098503 29 1 0 6.195909 -2.203411 -0.950994 30 1 0 3.712612 -2.131039 -1.034357 31 8 0 1.483628 -1.182880 -0.633267 32 1 0 1.704155 1.866638 0.103275 33 1 0 1.485958 0.916268 1.572070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3426152 0.1184774 0.1116335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1171810635 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.98D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000068 0.000006 0.000016 Ang= 0.01 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) = -857.220203481 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0041 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 -0.000000717 0.000016942 -0.000006279 2 7 0.000020251 -0.000039246 0.000012909 3 6 0.000005012 -0.000018623 0.000023844 4 6 0.000018388 0.000033385 -0.000027025 5 7 -0.000006872 -0.000007396 -0.000026279 6 7 -0.000003869 -0.000000496 0.000031652 7 6 -0.000022907 -0.000020281 0.000013654 8 6 0.000006016 0.000006239 -0.000014316 9 6 0.000007718 0.000006577 0.000006129 10 6 -0.000012778 0.000000464 -0.000001964 11 6 0.000010003 0.000001183 0.000000368 12 6 -0.000008796 -0.000010215 -0.000008428 13 1 0.000002702 0.000004698 0.000001262 14 1 0.000003346 0.000002095 -0.000000680 15 1 -0.000000512 0.000001012 0.000000105 16 1 0.000001377 -0.000000296 -0.000001073 17 1 -0.000013427 -0.000000496 -0.000003110 18 1 0.000005021 0.000003643 0.000006588 19 6 -0.000020845 -0.000010401 0.000000057 20 6 -0.000022837 0.000021307 0.000018142 21 6 0.000001651 -0.000000046 -0.000003623 22 6 0.000013504 -0.000005942 0.000001666 23 6 -0.000000655 0.000005094 0.000006926 24 6 -0.000019015 0.000006491 0.000013636 25 6 0.000033700 -0.000027958 -0.000014752 26 1 -0.000000929 0.000000505 -0.000000070 27 1 0.000000019 0.000001848 0.000001372 28 1 0.000003827 -0.000002196 -0.000002982 29 1 -0.000002709 0.000001972 0.000002662 30 1 -0.000000912 0.000001117 -0.000002810 31 8 0.000014287 0.000027675 -0.000010878 32 1 -0.000003836 -0.000003741 -0.000022492 33 1 -0.000005206 0.000005087 0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039246 RMS 0.000012879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032672 RMS 0.000008372 Search for a local minimum. Step number 26 out of a maximum of 182 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 17 18 19 20 21 22 23 24 25 26 DE= -8.21D-08 DEPred=-7.54D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.16D-03 DXMaxT set to 4.93D-01 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00167 0.00223 0.00330 0.00722 Eigenvalues --- 0.01289 0.01343 0.01461 0.01594 0.01749 Eigenvalues --- 0.01758 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01852 0.01940 Eigenvalues --- 0.03538 0.03988 0.05104 0.05702 0.05961 Eigenvalues --- 0.09609 0.12550 0.15605 0.15927 0.15977 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16009 0.16058 0.17989 0.20033 Eigenvalues --- 0.21986 0.21998 0.22001 0.22022 0.23481 Eigenvalues --- 0.23553 0.23702 0.24464 0.24836 0.25098 Eigenvalues --- 0.25376 0.27068 0.28423 0.28878 0.29274 Eigenvalues --- 0.33276 0.34730 0.34771 0.34805 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34821 0.34851 0.34877 0.34974 0.36164 Eigenvalues --- 0.37725 0.38227 0.38263 0.38566 0.38613 Eigenvalues --- 0.39435 0.41497 0.41747 0.41778 0.41790 Eigenvalues --- 0.41792 0.41797 0.41847 0.42818 0.44335 Eigenvalues --- 0.45400 0.49547 0.74062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.42516411D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.72146 0.00000 0.00000 0.27854 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034376 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72500 0.00002 0.00002 0.00000 0.00002 2.72501 R2 2.90197 -0.00002 0.00002 0.00000 0.00002 2.90200 R3 2.05960 0.00000 -0.00003 0.00000 -0.00003 2.05957 R4 2.06920 -0.00001 0.00002 0.00000 0.00002 2.06922 R5 2.55189 0.00000 0.00001 0.00000 0.00001 2.55190 R6 2.55873 0.00001 0.00002 0.00000 0.00002 2.55876 R7 2.60736 -0.00002 -0.00000 0.00000 -0.00000 2.60736 R8 2.03093 -0.00000 0.00000 0.00000 0.00000 2.03094 R9 2.58612 -0.00001 0.00003 0.00000 0.00003 2.58615 R10 2.77013 -0.00002 -0.00000 0.00000 -0.00000 2.77013 R11 2.44792 -0.00003 0.00002 0.00000 0.00002 2.44794 R12 2.64499 -0.00001 0.00000 0.00000 0.00000 2.64500 R13 2.64531 -0.00001 0.00000 0.00000 0.00000 2.64532 R14 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.62972 -0.00000 0.00000 0.00000 0.00000 2.62973 R17 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R18 2.63000 -0.00000 0.00001 0.00000 0.00001 2.63001 R19 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R20 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R21 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R22 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R23 2.82141 -0.00002 0.00000 0.00000 0.00000 2.82141 R24 2.28868 -0.00003 0.00000 0.00000 0.00000 2.28868 R25 2.64561 -0.00000 0.00001 0.00000 0.00001 2.64562 R26 2.64428 -0.00001 0.00000 0.00000 0.00000 2.64429 R27 2.61894 -0.00001 -0.00000 0.00000 -0.00000 2.61894 R28 2.04515 -0.00000 0.00000 0.00000 0.00000 2.04515 R29 2.63350 -0.00000 0.00000 0.00000 0.00000 2.63350 R30 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R31 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R32 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R33 2.62614 -0.00001 0.00000 0.00000 0.00000 2.62614 R34 2.04671 0.00000 -0.00000 0.00000 -0.00000 2.04671 R35 2.04536 -0.00000 -0.00000 0.00000 -0.00000 2.04536 A1 1.98550 -0.00003 0.00003 0.00000 0.00003 1.98553 A2 1.84983 0.00003 0.00000 0.00000 0.00000 1.84983 A3 1.92255 0.00000 -0.00002 0.00000 -0.00002 1.92253 A4 1.93032 -0.00001 0.00007 0.00000 0.00007 1.93038 A5 1.89493 0.00002 -0.00010 0.00000 -0.00010 1.89483 A6 1.87782 -0.00001 0.00003 0.00000 0.00003 1.87784 A7 2.27447 0.00002 -0.00002 0.00000 -0.00002 2.27445 A8 2.08050 -0.00002 0.00001 0.00000 0.00001 2.08052 A9 1.92804 -0.00000 0.00001 0.00000 0.00001 1.92805 A10 1.83086 -0.00001 -0.00001 0.00000 -0.00001 1.83085 A11 2.13469 0.00001 0.00001 0.00000 0.00001 2.13470 A12 2.31736 0.00000 0.00000 0.00000 0.00000 2.31736 A13 1.87444 0.00002 0.00002 0.00000 0.00002 1.87446 A14 2.27387 -0.00002 -0.00001 0.00000 -0.00001 2.27387 A15 2.13487 0.00001 -0.00001 0.00000 -0.00001 2.13486 A16 1.91609 0.00000 -0.00002 0.00000 -0.00002 1.91607 A17 1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87534 A18 2.11678 -0.00001 -0.00001 0.00000 -0.00001 2.11678 A19 2.09681 0.00000 0.00001 0.00000 0.00001 2.09682 A20 2.06959 0.00001 0.00000 0.00000 0.00000 2.06959 A21 2.10755 -0.00001 0.00000 0.00000 0.00000 2.10756 A22 2.09474 -0.00000 -0.00001 0.00000 -0.00001 2.09473 A23 2.08085 0.00001 0.00001 0.00000 0.00001 2.08086 A24 2.09850 -0.00000 -0.00000 0.00000 -0.00000 2.09850 A25 2.08855 -0.00000 -0.00000 0.00000 -0.00000 2.08855 A26 2.09612 0.00000 0.00000 0.00000 0.00000 2.09613 A27 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A28 2.09849 -0.00000 0.00000 0.00000 0.00000 2.09850 A29 2.09994 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A30 2.10223 -0.00000 0.00000 0.00000 0.00000 2.10224 A31 2.09432 0.00000 -0.00000 0.00000 -0.00000 2.09432 A32 2.08663 0.00000 -0.00000 0.00000 -0.00000 2.08663 A33 2.10373 -0.00000 -0.00000 0.00000 -0.00000 2.10372 A34 2.07575 0.00000 -0.00000 0.00000 -0.00000 2.07575 A35 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A36 2.05130 0.00001 -0.00002 0.00000 -0.00002 2.05128 A37 2.10407 -0.00002 0.00002 0.00000 0.00002 2.10409 A38 2.12752 0.00001 0.00000 0.00000 0.00000 2.12752 A39 2.05843 0.00000 -0.00000 0.00000 -0.00000 2.05843 A40 2.14504 -0.00000 0.00001 0.00000 0.00001 2.14505 A41 2.07971 0.00000 -0.00000 0.00000 -0.00000 2.07970 A42 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A43 2.06747 0.00000 -0.00001 0.00000 -0.00001 2.06746 A44 2.11403 -0.00000 0.00001 0.00000 0.00001 2.11404 A45 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A46 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A47 2.09514 0.00000 -0.00000 0.00000 -0.00000 2.09514 A48 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A49 2.09477 0.00000 -0.00000 0.00000 -0.00000 2.09476 A50 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A51 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A52 2.09696 0.00000 -0.00000 0.00000 -0.00000 2.09696 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A55 2.10996 0.00000 -0.00000 0.00000 -0.00000 2.10995 A56 2.07297 0.00000 -0.00000 0.00000 -0.00000 2.07297 D1 1.07167 0.00001 0.00006 0.00000 0.00006 1.07173 D2 -2.09180 0.00001 0.00026 0.00000 0.00026 -2.09154 D3 -3.08682 -0.00000 0.00016 0.00000 0.00016 -3.08666 D4 0.03289 -0.00000 0.00037 0.00000 0.00037 0.03326 D5 -1.06039 0.00000 0.00019 0.00000 0.00019 -1.06020 D6 2.05933 0.00001 0.00039 0.00000 0.00039 2.05972 D7 2.99669 0.00001 -0.00041 0.00000 -0.00041 2.99629 D8 -0.17073 0.00001 -0.00046 0.00000 -0.00046 -0.17119 D9 0.91730 -0.00000 -0.00048 0.00000 -0.00048 0.91682 D10 -2.25012 -0.00000 -0.00053 0.00000 -0.00053 -2.25065 D11 -1.13925 0.00000 -0.00049 0.00000 -0.00049 -1.13974 D12 1.97651 0.00000 -0.00054 0.00000 -0.00054 1.97597 D13 3.12105 -0.00000 0.00017 0.00000 0.00017 3.12122 D14 -0.04274 0.00000 0.00022 0.00000 0.00022 -0.04252 D15 -0.00015 -0.00000 -0.00002 0.00000 -0.00002 -0.00018 D16 3.11924 -0.00000 0.00003 0.00000 0.00003 3.11926 D17 -3.12328 0.00000 -0.00012 0.00000 -0.00012 -3.12339 D18 0.00051 0.00000 0.00005 0.00000 0.00005 0.00056 D19 -0.00024 0.00000 -0.00001 0.00000 -0.00001 -0.00025 D20 -3.14131 -0.00000 0.00003 0.00000 0.00003 -3.14129 D21 -3.11626 -0.00000 -0.00007 0.00000 -0.00007 -3.11634 D22 0.02585 -0.00001 -0.00003 0.00000 -0.00003 0.02581 D23 0.00057 -0.00000 0.00005 0.00000 0.00005 0.00061 D24 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14148 D25 -0.12555 0.00000 -0.00011 0.00000 -0.00011 -0.12567 D26 3.01644 -0.00000 -0.00011 0.00000 -0.00011 3.01633 D27 3.01663 -0.00000 -0.00007 0.00000 -0.00007 3.01656 D28 -0.12457 -0.00001 -0.00007 0.00000 -0.00007 -0.12463 D29 -0.00066 -0.00000 -0.00006 0.00000 -0.00006 -0.00072 D30 3.13666 -0.00001 -0.00000 0.00000 -0.00000 3.13665 D31 -0.01477 -0.00001 -0.00001 0.00000 -0.00001 -0.01478 D32 -0.00533 -0.00000 -0.00001 0.00000 -0.00001 -0.00533 D33 3.12644 -0.00000 -0.00001 0.00000 -0.00001 3.12642 D34 -3.13897 0.00001 -0.00000 0.00000 -0.00000 -3.13898 D35 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D36 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D37 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D38 0.00356 0.00000 0.00001 0.00000 0.00001 0.00356 D39 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D40 -3.12828 0.00000 0.00001 0.00000 0.00001 -3.12827 D41 0.00793 0.00000 0.00001 0.00000 0.00001 0.00794 D42 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D43 3.13947 0.00000 -0.00000 0.00000 -0.00000 3.13946 D44 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13556 D45 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D46 -0.00293 0.00000 -0.00001 0.00000 -0.00001 -0.00294 D47 3.13933 0.00000 -0.00000 0.00000 -0.00000 3.13933 D48 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14140 D49 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00048 D50 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00110 D51 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D52 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14116 D53 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D54 3.12170 -0.00000 0.00021 0.00000 0.00021 3.12190 D55 -0.01798 0.00000 0.00025 0.00000 0.00025 -0.01773 D56 0.00630 -0.00000 0.00026 0.00000 0.00026 0.00656 D57 -3.13337 0.00001 0.00031 0.00000 0.00031 -3.13307 D58 -3.14114 0.00000 0.00002 0.00000 0.00002 -3.14111 D59 0.00306 0.00000 0.00002 0.00000 0.00002 0.00308 D60 -0.00138 -0.00000 -0.00002 0.00000 -0.00002 -0.00141 D61 -3.14037 -0.00000 -0.00002 0.00000 -0.00002 -3.14040 D62 3.13816 0.00001 -0.00006 0.00000 -0.00006 3.13810 D63 -0.00436 -0.00000 -0.00002 0.00000 -0.00002 -0.00438 D64 -0.00150 0.00001 -0.00001 0.00000 -0.00001 -0.00151 D65 3.13917 0.00000 0.00003 0.00000 0.00003 3.13920 D66 0.00274 -0.00000 0.00003 0.00000 0.00003 0.00277 D67 -3.13859 0.00000 0.00003 0.00000 0.00003 -3.13856 D68 -3.14153 -0.00000 0.00004 0.00000 0.00004 -3.14149 D69 0.00033 0.00000 0.00003 0.00000 0.00003 0.00036 D70 -0.00122 0.00000 -0.00001 0.00000 -0.00001 -0.00123 D71 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D72 3.14011 -0.00000 -0.00001 0.00000 -0.00001 3.14010 D73 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D74 -0.00165 0.00000 -0.00002 0.00000 -0.00002 -0.00168 D75 -3.14012 -0.00000 -0.00002 0.00000 -0.00002 -3.14014 D76 3.13854 0.00001 -0.00002 0.00000 -0.00002 3.13852 D77 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00005 D78 0.00301 -0.00001 0.00003 0.00000 0.00003 0.00305 D79 -3.13767 -0.00000 -0.00000 0.00000 -0.00000 -3.13768 D80 3.14149 -0.00001 0.00003 0.00000 0.00003 3.14152 D81 0.00080 0.00000 -0.00001 0.00000 -0.00001 0.00080 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.735215D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5357 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,33) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3504 -DE/DX = 0.0 ! ! R6 R(2,6) 1.354 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3685 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4659 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2954 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3997 -DE/DX = 0.0 ! ! R13 R(7,12) 1.3998 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3887 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0838 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R17 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3917 -DE/DX = 0.0 ! ! R19 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3887 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R22 R(12,13) 1.082 -DE/DX = 0.0 ! ! R23 R(19,20) 1.493 -DE/DX = 0.0 ! ! R24 R(19,31) 1.2111 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4 -DE/DX = 0.0 ! ! R26 R(20,25) 1.3993 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R28 R(21,30) 1.0822 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3936 -DE/DX = 0.0 ! ! R30 R(22,29) 1.0832 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3907 -DE/DX = 0.0 ! ! R32 R(23,28) 1.0835 -DE/DX = 0.0 ! ! R33 R(24,25) 1.3897 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0831 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,19) 113.7608 -DE/DX = 0.0 ! ! A2 A(2,1,32) 105.9872 -DE/DX = 0.0 ! ! A3 A(2,1,33) 110.1538 -DE/DX = 0.0 ! ! A4 A(19,1,32) 110.5991 -DE/DX = 0.0 ! ! A5 A(19,1,33) 108.5715 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.591 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.3175 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.2041 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.4687 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.9006 -DE/DX = 0.0 ! ! A11 A(2,3,18) 122.3088 -DE/DX = 0.0 ! ! A12 A(4,3,18) 132.7748 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.3975 -DE/DX = 0.0 ! ! A14 A(3,4,7) 130.2834 -DE/DX = 0.0 ! ! A15 A(5,4,7) 122.3191 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.7839 -DE/DX = 0.0 ! ! A17 A(2,6,5) 107.4493 -DE/DX = 0.0 ! ! A18 A(4,7,8) 121.2828 -DE/DX = 0.0 ! ! A19 A(4,7,12) 120.1386 -DE/DX = 0.0 ! ! A20 A(8,7,12) 118.5787 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.754 -DE/DX = 0.0 ! ! A22 A(7,8,17) 120.0196 -DE/DX = 0.0 ! ! A23 A(9,8,17) 119.2241 -DE/DX = 0.0 ! ! A24 A(8,9,10) 120.2354 -DE/DX = 0.0 ! ! A25 A(8,9,16) 119.6648 -DE/DX = 0.0 ! ! A26 A(10,9,16) 120.0991 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.4475 -DE/DX = 0.0 ! ! A28 A(9,10,15) 120.2348 -DE/DX = 0.0 ! ! A29 A(11,10,15) 120.3175 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.4491 -DE/DX = 0.0 ! ! A31 A(10,11,14) 119.9957 -DE/DX = 0.0 ! ! A32 A(12,11,14) 119.5551 -DE/DX = 0.0 ! ! A33 A(7,12,11) 120.5347 -DE/DX = 0.0 ! ! A34 A(7,12,13) 118.9318 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.5335 -DE/DX = 0.0 ! ! A36 A(1,19,20) 117.5306 -DE/DX = 0.0 ! ! A37 A(1,19,31) 120.5542 -DE/DX = 0.0 ! ! A38 A(20,19,31) 121.898 -DE/DX = 0.0 ! ! A39 A(19,20,21) 117.9395 -DE/DX = 0.0 ! ! A40 A(19,20,25) 122.9019 -DE/DX = 0.0 ! ! A41 A(21,20,25) 119.1585 -DE/DX = 0.0 ! ! A42 A(20,21,22) 120.4175 -DE/DX = 0.0 ! ! A43 A(20,21,30) 118.4574 -DE/DX = 0.0 ! ! A44 A(22,21,30) 121.125 -DE/DX = 0.0 ! ! A45 A(21,22,23) 120.0303 -DE/DX = 0.0 ! ! A46 A(21,22,29) 119.9269 -DE/DX = 0.0 ! ! A47 A(23,22,29) 120.0428 -DE/DX = 0.0 ! ! A48 A(22,23,24) 120.0415 -DE/DX = 0.0 ! ! A49 A(22,23,28) 120.0212 -DE/DX = 0.0 ! ! A50 A(24,23,28) 119.9373 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.0157 -DE/DX = 0.0 ! ! A52 A(23,24,27) 120.1472 -DE/DX = 0.0 ! ! A53 A(25,24,27) 119.8368 -DE/DX = 0.0 ! ! A54 A(20,25,24) 120.3361 -DE/DX = 0.0 ! ! A55 A(20,25,26) 120.8916 -DE/DX = 0.0 ! ! A56 A(24,25,26) 118.7723 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 61.4023 -DE/DX = 0.0 ! ! D2 D(19,1,2,6) -119.8513 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -176.8617 -DE/DX = 0.0 ! ! D4 D(32,1,2,6) 1.8847 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -60.7556 -DE/DX = 0.0 ! ! D6 D(33,1,2,6) 117.9908 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) 171.6979 -DE/DX = 0.0 ! ! D8 D(2,1,19,31) -9.782 -DE/DX = 0.0 ! ! D9 D(32,1,19,20) 52.5575 -DE/DX = 0.0 ! ! D10 D(32,1,19,31) -128.9224 -DE/DX = 0.0 ! ! D11 D(33,1,19,20) -65.2744 -DE/DX = 0.0 ! ! D12 D(33,1,19,31) 113.2456 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 178.8232 -DE/DX = 0.0 ! ! D14 D(1,2,3,18) -2.4489 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -0.0089 -DE/DX = 0.0 ! ! D16 D(6,2,3,18) 178.719 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) -178.9506 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 0.0292 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0136 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -179.9838 -DE/DX = 0.0 ! ! D21 D(18,3,4,5) -178.5488 -DE/DX = 0.0 ! ! D22 D(18,3,4,7) 1.4809 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0326 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) -179.9943 -DE/DX = 0.0 ! ! D25 D(3,4,7,8) -7.1937 -DE/DX = 0.0 ! ! D26 D(3,4,7,12) 172.8291 -DE/DX = 0.0 ! ! D27 D(5,4,7,8) 172.84 -DE/DX = 0.0 ! ! D28 D(5,4,7,12) -7.1373 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -0.0376 -DE/DX = 0.0 ! ! D30 D(4,7,8,9) 179.7171 -DE/DX = 0.0 ! ! D31 D(4,7,8,17) -0.846 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) -0.3053 -DE/DX = 0.0 ! ! D33 D(12,7,8,17) 179.1316 -DE/DX = 0.0 ! ! D34 D(4,7,12,11) -179.85 -DE/DX = 0.0 ! ! D35 D(4,7,12,13) 0.2231 -DE/DX = 0.0 ! ! D36 D(8,7,12,11) 0.1722 -DE/DX = 0.0 ! ! D37 D(8,7,12,13) -179.7548 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 0.2039 -DE/DX = 0.0 ! ! D39 D(7,8,9,16) 179.8955 -DE/DX = 0.0 ! ! D40 D(17,8,9,10) -179.2374 -DE/DX = 0.0 ! ! D41 D(17,8,9,16) 0.4542 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.0356 -DE/DX = 0.0 ! ! D43 D(8,9,10,15) 179.8782 -DE/DX = 0.0 ! ! D44 D(16,9,10,11) -179.6547 -DE/DX = 0.0 ! ! D45 D(16,9,10,15) 0.1879 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) -0.1681 -DE/DX = 0.0 ! ! D47 D(9,10,11,14) 179.8703 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 179.9894 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) 0.0279 -DE/DX = 0.0 ! ! D50 D(10,11,12,7) 0.0627 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 179.9885 -DE/DX = 0.0 ! ! D52 D(14,11,12,7) -179.9756 -DE/DX = 0.0 ! ! D53 D(14,11,12,13) -0.0498 -DE/DX = 0.0 ! ! D54 D(1,19,20,21) 178.86 -DE/DX = 0.0 ! ! D55 D(1,19,20,25) -1.0303 -DE/DX = 0.0 ! ! D56 D(31,19,20,21) 0.3611 -DE/DX = 0.0 ! ! D57 D(31,19,20,25) -179.5292 -DE/DX = 0.0 ! ! D58 D(19,20,21,22) -179.9738 -DE/DX = 0.0 ! ! D59 D(19,20,21,30) 0.1754 -DE/DX = 0.0 ! ! D60 D(25,20,21,22) -0.0793 -DE/DX = 0.0 ! ! D61 D(25,20,21,30) -179.93 -DE/DX = 0.0 ! ! D62 D(19,20,25,24) 179.8033 -DE/DX = 0.0 ! ! D63 D(19,20,25,26) -0.2498 -DE/DX = 0.0 ! ! D64 D(21,20,25,24) -0.0857 -DE/DX = 0.0 ! ! D65 D(21,20,25,26) 179.8612 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 0.157 -DE/DX = 0.0 ! ! D67 D(20,21,22,29) -179.8278 -DE/DX = 0.0 ! ! D68 D(30,21,22,23) -179.9963 -DE/DX = 0.0 ! ! D69 D(30,21,22,29) 0.0189 -DE/DX = 0.0 ! ! D70 D(21,22,23,24) -0.0698 -DE/DX = 0.0 ! ! D71 D(21,22,23,28) -179.9897 -DE/DX = 0.0 ! ! D72 D(29,22,23,24) 179.915 -DE/DX = 0.0 ! ! D73 D(29,22,23,28) -0.0049 -DE/DX = 0.0 ! ! D74 D(22,23,24,25) -0.0947 -DE/DX = 0.0 ! ! D75 D(22,23,24,27) -179.9157 -DE/DX = 0.0 ! ! D76 D(28,23,24,25) 179.8252 -DE/DX = 0.0 ! ! D77 D(28,23,24,27) 0.0042 -DE/DX = 0.0 ! ! D78 D(23,24,25,20) 0.1726 -DE/DX = 0.0 ! ! D79 D(23,24,25,26) -179.7755 -DE/DX = 0.0 ! ! D80 D(27,24,25,20) 179.9941 -DE/DX = 0.0 ! ! D81 D(27,24,25,26) 0.0461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210001 1.087269 -0.158802 2 7 0 0.630338 1.086567 1.220581 3 6 0 1.328321 0.166750 1.920825 4 6 0 1.460035 0.707092 3.183526 5 7 0 0.834062 1.924021 3.175184 6 7 0 0.336278 2.152989 2.001384 7 6 0 2.120488 0.173676 4.378559 8 6 0 2.624543 -1.131731 4.408828 9 6 0 3.253499 -1.623942 5.544932 10 6 0 3.387280 -0.822481 6.674660 11 6 0 2.884996 0.475327 6.656247 12 6 0 2.258001 0.971245 5.520715 13 1 0 1.866829 1.979977 5.504964 14 1 0 2.982451 1.106482 7.531831 15 1 0 3.876223 -1.207162 7.561686 16 1 0 3.635738 -2.637964 5.549610 17 1 0 2.518254 -1.774226 3.542519 18 1 0 1.643166 -0.765954 1.489584 19 6 0 -0.734836 -0.068707 -0.518309 20 6 0 -1.372262 -0.044666 -1.868209 21 6 0 -2.216111 -1.106848 -2.214160 22 6 0 -2.834129 -1.136796 -3.454254 23 6 0 -2.615144 -0.107335 -4.367674 24 6 0 -1.777420 0.951854 -4.035320 25 6 0 -1.159470 0.985450 -2.791033 26 1 0 -0.514443 1.821121 -2.552084 27 1 0 -1.607095 1.753526 -4.743386 28 1 0 -3.098529 -0.130813 -5.337095 29 1 0 -3.487706 -1.961103 -3.712575 30 1 0 -2.373567 -1.896857 -1.491423 31 8 0 -0.925254 -0.974042 0.263299 32 1 0 -0.278909 2.047385 -0.323138 33 1 0 1.082387 1.042842 -0.819058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442006 0.000000 3 C 2.534333 1.350402 0.000000 4 C 3.588632 2.164614 1.379758 0.000000 5 N 3.493575 2.136190 2.214884 1.368514 0.000000 6 N 2.412075 1.354023 2.221662 2.179658 1.295385 7 C 5.007220 3.609258 2.582253 1.465890 2.483286 8 C 5.622919 4.366076 3.091343 2.497742 3.750376 9 C 7.010430 5.738279 4.477392 3.771799 4.904837 10 C 7.774217 6.402513 5.274167 4.271052 5.129184 11 C 7.346766 5.916381 4.994265 3.760854 4.292185 12 C 6.038599 4.599320 3.804041 2.483743 2.904634 13 H 5.968270 4.547860 4.052633 2.678580 2.549042 14 H 8.175126 6.735333 5.924747 4.624394 4.925882 15 H 8.849380 7.483754 6.340249 5.354495 6.188736 16 H 7.628827 6.453298 5.134070 4.639120 5.856535 17 H 5.216893 4.140020 2.795214 2.721331 4.080254 18 H 2.864537 2.128384 1.074724 2.252297 3.275952 19 C 1.535658 2.494413 3.203347 4.372975 4.480435 20 C 2.589769 3.851067 4.657748 5.840126 5.846316 21 C 3.863245 4.970994 5.593133 6.777864 6.894545 22 C 5.007314 6.228961 6.922188 8.117875 8.171516 23 C 5.207986 6.571693 7.427735 8.619222 8.539211 24 C 4.358390 5.782727 6.762963 7.915349 7.730220 25 C 2.968915 4.393937 5.390823 6.529521 6.360097 26 H 2.605985 4.010373 5.112694 6.167402 5.884781 27 H 4.976358 6.404673 7.452934 8.563775 8.288068 28 H 6.264567 7.641306 8.506641 9.699668 9.599297 29 H 5.966147 7.112145 7.710841 8.896944 9.011831 30 H 4.166019 5.027846 5.441129 6.582720 6.831195 31 O 2.390810 2.753609 3.021158 4.128382 4.469120 32 H 1.089891 2.032970 3.339962 4.137270 3.673170 33 H 1.094974 2.089590 2.887036 4.034355 4.097817 6 7 8 9 10 6 N 0.000000 7 C 3.571000 0.000000 8 C 4.671330 1.399670 0.000000 9 C 5.944082 2.423958 1.388737 0.000000 10 C 6.324677 2.805205 2.410684 1.391590 0.000000 11 C 5.565812 2.421432 2.775133 2.403694 1.391737 12 C 4.180339 1.399839 2.406898 2.779676 2.413361 13 H 3.827217 2.143795 3.385022 3.861694 3.396135 14 H 6.219586 3.399446 3.858866 3.387691 2.149308 15 H 7.398566 3.888653 3.393068 2.151462 1.083448 16 H 6.813925 3.401862 2.143044 1.083684 2.150221 17 H 4.749645 2.156734 1.083783 2.138416 3.386935 18 H 3.238845 3.075210 3.101432 4.446928 5.470845 19 C 3.525914 5.673706 6.057402 7.422160 8.324591 20 C 4.766817 7.160243 7.520462 8.879551 9.810140 21 C 5.908640 7.994358 8.203445 9.507235 10.511421 22 C 7.116048 9.360476 9.572104 10.875747 11.891157 23 C 7.374608 9.949963 10.272813 11.618985 12.588632 24 C 6.507859 9.305514 9.747935 11.123223 12.021899 25 C 5.154383 7.925916 8.404713 9.786293 10.655557 26 H 4.644129 7.595442 8.186993 9.572226 10.360737 27 H 7.030518 9.980013 10.487825 11.869378 12.726011 28 H 8.418249 11.032894 11.346294 12.688427 13.668444 29 H 8.012361 10.073508 10.198266 11.456830 12.508259 30 H 5.995349 7.677260 7.770424 9.013803 10.051197 31 O 3.793510 5.246824 5.459975 6.766091 7.728290 32 H 2.406867 5.601236 6.397524 7.771151 8.405132 33 H 3.121537 5.371063 5.868373 7.233659 8.059018 11 12 13 14 15 11 C 0.000000 12 C 1.388701 0.000000 13 H 2.150835 1.082037 0.000000 14 H 1.083744 2.141892 2.473013 0.000000 15 H 2.152468 3.395536 4.292508 2.480457 0.000000 16 H 3.388339 3.863339 4.945343 4.286825 2.480621 17 H 3.858793 3.393906 4.285975 4.942526 4.280110 18 H 5.456861 4.432370 4.869645 6.465945 6.484723 19 C 8.054403 6.819706 6.873542 8.944498 9.372527 20 C 9.542588 8.295003 8.303888 10.423503 10.854534 21 C 10.354163 9.174118 9.261952 11.265354 11.519277 22 C 11.727300 10.532032 10.586825 12.631664 12.899019 23 C 12.333607 11.076602 11.041464 13.206234 13.625604 24 C 11.673680 10.373177 10.264239 12.509166 13.081115 25 C 10.289268 8.986905 8.886570 11.123474 11.719408 26 H 9.907609 8.577810 8.403077 10.696930 11.434019 27 H 12.319266 10.995576 10.823498 13.121110 13.793014 28 H 13.416789 12.157260 12.110344 14.287003 14.703204 29 H 12.412091 11.263457 11.365130 13.330779 13.487210 30 H 9.983200 8.879613 9.053189 10.914490 11.022447 31 O 7.582115 6.446524 6.633024 8.510599 8.739278 32 H 7.822626 6.461007 6.210918 8.557003 9.488290 33 H 7.710490 6.448249 6.441026 8.564556 9.116189 16 17 18 19 20 16 H 0.000000 17 H 2.454226 0.000000 18 H 4.894750 2.448865 0.000000 19 C 7.907126 5.475556 3.189464 0.000000 20 C 9.318224 6.885018 4.570321 1.493024 0.000000 21 C 9.841980 7.483245 5.359845 2.479480 1.399997 22 C 11.188487 8.832279 6.680211 3.763989 2.417714 23 C 11.992920 9.576088 7.271482 4.284234 2.792133 24 C 11.578426 9.127320 6.721297 3.807610 2.419417 25 C 10.280538 7.826580 5.407944 2.541030 1.399294 26 H 10.136315 7.698569 5.261493 2.785007 2.164417 27 H 12.357922 9.905542 7.467388 4.683230 3.399307 28 H 13.044404 10.634689 8.336103 5.367643 3.875640 29 H 11.704258 9.420344 7.403829 4.621990 3.398458 30 H 9.286395 7.020366 5.128303 2.640932 2.138969 31 O 7.177490 4.821963 2.853744 1.211115 2.367885 32 H 8.471489 6.113276 3.859431 2.173433 2.821231 33 H 7.786389 5.387109 2.985974 2.151347 2.882481 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.407463 1.393586 0.000000 24 C 2.783402 2.411790 1.390727 0.000000 25 C 2.413914 2.783572 2.408103 1.389691 0.000000 26 H 3.403361 3.865763 3.380570 2.133242 1.082360 27 H 3.866474 3.394324 2.149447 1.083072 2.145225 28 H 3.388809 2.151046 1.083507 2.147584 3.389457 29 H 2.142885 1.083224 2.151040 3.393311 3.866794 30 H 1.082245 2.154649 3.396111 3.865483 3.386843 31 O 2.796739 4.182163 5.005279 4.786793 3.636400 32 H 4.156669 5.145099 5.143839 4.150424 2.827296 33 H 4.177028 5.199440 5.252363 4.304778 2.986286 26 27 28 29 30 26 H 0.000000 27 H 2.449543 0.000000 28 H 4.271280 2.475399 0.000000 29 H 4.948964 4.289258 2.477999 0.000000 30 H 4.290070 4.948539 4.293445 2.485749 0.000000 31 O 3.988493 5.742075 6.066182 4.831980 2.455249 32 H 2.252748 4.624827 6.150981 6.152450 4.616225 33 H 2.481726 4.810274 6.266592 6.187235 4.586668 31 32 33 31 O 0.000000 32 H 3.144947 0.000000 33 H 3.044657 1.763001 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322154 0.921746 0.489431 2 7 0 -0.090635 0.916789 0.200669 3 6 0 -1.043177 0.012087 0.513339 4 6 0 -2.213287 0.539471 0.006940 5 7 0 -1.901828 1.734179 -0.583396 6 7 0 -0.631734 1.961798 -0.469068 7 6 0 -3.581021 0.012911 0.036493 8 6 0 -3.853975 -1.274699 0.512551 9 6 0 -5.154708 -1.760365 0.541041 10 6 0 -6.207774 -0.970167 0.090307 11 6 0 -5.946118 0.309750 -0.389571 12 6 0 -4.646807 0.799181 -0.416748 13 1 0 -4.441802 1.794000 -0.789725 14 1 0 -6.759268 0.931956 -0.744745 15 1 0 -7.222325 -1.349810 0.110703 16 1 0 -5.345744 -2.760628 0.911649 17 1 0 -3.044813 -1.908665 0.855959 18 1 0 -0.818598 -0.903319 1.029699 19 6 0 2.083725 -0.261029 -0.126442 20 6 0 3.574289 -0.240606 -0.043237 21 6 0 4.276182 -1.326364 -0.580329 22 6 0 5.660744 -1.360715 -0.530475 23 6 0 6.363607 -0.312053 0.059757 24 6 0 5.676571 0.770688 0.598066 25 6 0 4.288374 0.808625 0.546018 26 1 0 3.774364 1.662647 0.967851 27 1 0 6.221161 1.587260 1.055970 28 1 0 7.446086 -0.338983 0.098503 29 1 0 6.195909 -2.203411 -0.950994 30 1 0 3.712612 -2.131039 -1.034357 31 8 0 1.483628 -1.182880 -0.633267 32 1 0 1.704155 1.866638 0.103275 33 1 0 1.485958 0.916268 1.572070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3426152 0.1184774 0.1116335 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (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 -- -19.13885 -14.41005 -14.37136 -14.33237 -10.29059 Alpha occ. eigenvalues -- -10.24802 -10.21699 -10.21152 -10.21029 -10.20613 Alpha occ. eigenvalues -- -10.20371 -10.20309 -10.20222 -10.20100 -10.18710 Alpha occ. eigenvalues -- -10.17468 -10.17328 -10.17155 -10.17098 -10.16831 Alpha occ. eigenvalues -- -1.10511 -1.07515 -0.92995 -0.89171 -0.86403 Alpha occ. eigenvalues -- -0.81818 -0.80324 -0.78054 -0.76934 -0.74863 Alpha occ. eigenvalues -- -0.74342 -0.66889 -0.64786 -0.63970 -0.62275 Alpha occ. eigenvalues -- -0.59834 -0.59406 -0.57535 -0.55063 -0.54253 Alpha occ. eigenvalues -- -0.51576 -0.51014 -0.48811 -0.48540 -0.47540 Alpha occ. eigenvalues -- -0.46757 -0.46558 -0.45650 -0.45252 -0.44101 Alpha occ. eigenvalues -- -0.43755 -0.42570 -0.42210 -0.41189 -0.38980 Alpha occ. eigenvalues -- -0.38657 -0.37646 -0.37402 -0.35945 -0.34649 Alpha occ. eigenvalues -- -0.33676 -0.30977 -0.29146 -0.28905 -0.28574 Alpha occ. eigenvalues -- -0.28480 -0.27482 -0.25588 -0.22652 Alpha virt. eigenvalues -- -0.08907 -0.04213 -0.03411 -0.02251 -0.01319 Alpha virt. eigenvalues -- -0.00508 0.00194 0.00637 0.00850 0.01351 Alpha virt. eigenvalues -- 0.02280 0.02992 0.03255 0.03355 0.03675 Alpha virt. eigenvalues -- 0.04763 0.04951 0.05258 0.05785 0.06037 Alpha virt. eigenvalues -- 0.06142 0.06811 0.07208 0.07403 0.07672 Alpha virt. eigenvalues -- 0.08494 0.09036 0.09193 0.09658 0.10050 Alpha virt. eigenvalues -- 0.10771 0.11089 0.11358 0.11800 0.12171 Alpha virt. eigenvalues -- 0.12409 0.12987 0.13130 0.13927 0.14122 Alpha virt. eigenvalues -- 0.14263 0.14513 0.14739 0.15064 0.15268 Alpha virt. eigenvalues -- 0.15639 0.15783 0.16294 0.16411 0.16955 Alpha virt. eigenvalues -- 0.17202 0.17676 0.17779 0.18107 0.18187 Alpha virt. eigenvalues -- 0.18670 0.18929 0.19296 0.19795 0.19949 Alpha virt. eigenvalues -- 0.20254 0.20354 0.20636 0.20852 0.21280 Alpha virt. eigenvalues -- 0.21476 0.21679 0.22010 0.22322 0.22445 Alpha virt. eigenvalues -- 0.22538 0.23152 0.23739 0.23870 0.24149 Alpha virt. eigenvalues -- 0.24394 0.24664 0.25167 0.25430 0.25791 Alpha virt. eigenvalues -- 0.26125 0.26448 0.27023 0.27281 0.27888 Alpha virt. eigenvalues -- 0.28253 0.28483 0.29049 0.29081 0.29394 Alpha virt. eigenvalues -- 0.29952 0.30228 0.30438 0.30737 0.31363 Alpha virt. eigenvalues -- 0.31792 0.32375 0.32875 0.33274 0.33762 Alpha virt. eigenvalues -- 0.34229 0.34799 0.35153 0.36002 0.36231 Alpha virt. eigenvalues -- 0.36389 0.37555 0.38604 0.39377 0.39608 Alpha virt. eigenvalues -- 0.40008 0.41793 0.42887 0.43526 0.44852 Alpha virt. eigenvalues -- 0.45080 0.46436 0.46900 0.47429 0.48107 Alpha virt. eigenvalues -- 0.48430 0.48626 0.49260 0.49486 0.49927 Alpha virt. eigenvalues -- 0.50513 0.50640 0.51682 0.51757 0.52354 Alpha virt. eigenvalues -- 0.52798 0.53165 0.53407 0.54211 0.54395 Alpha virt. eigenvalues -- 0.55313 0.55532 0.55903 0.56120 0.56944 Alpha virt. eigenvalues -- 0.57620 0.58475 0.59555 0.59891 0.60223 Alpha virt. eigenvalues -- 0.60524 0.60878 0.61480 0.61886 0.61974 Alpha virt. eigenvalues -- 0.62539 0.62988 0.63213 0.64287 0.64761 Alpha virt. eigenvalues -- 0.65236 0.65472 0.66085 0.66433 0.67731 Alpha virt. eigenvalues -- 0.68078 0.68531 0.68879 0.69118 0.69442 Alpha virt. eigenvalues -- 0.69663 0.71052 0.71268 0.71524 0.72263 Alpha virt. eigenvalues -- 0.73377 0.73681 0.74095 0.74477 0.74629 Alpha virt. eigenvalues -- 0.75042 0.76436 0.76985 0.77439 0.78241 Alpha virt. eigenvalues -- 0.78718 0.78958 0.79527 0.79817 0.80201 Alpha virt. eigenvalues -- 0.80480 0.80788 0.81169 0.81766 0.82204 Alpha virt. eigenvalues -- 0.82558 0.82652 0.82927 0.83238 0.83705 Alpha virt. eigenvalues -- 0.83998 0.85097 0.85717 0.85868 0.86669 Alpha virt. eigenvalues -- 0.87942 0.88642 0.89145 0.89493 0.90255 Alpha virt. eigenvalues -- 0.90429 0.92239 0.92665 0.93008 0.95096 Alpha virt. eigenvalues -- 0.95794 0.97010 0.97873 0.99295 0.99921 Alpha virt. eigenvalues -- 1.00852 1.01272 1.02164 1.02762 1.02835 Alpha virt. eigenvalues -- 1.05145 1.05278 1.07215 1.08674 1.09622 Alpha virt. eigenvalues -- 1.09992 1.11548 1.12237 1.12653 1.13454 Alpha virt. eigenvalues -- 1.13957 1.14951 1.15629 1.16273 1.17426 Alpha virt. eigenvalues -- 1.17936 1.19473 1.19852 1.20334 1.20973 Alpha virt. eigenvalues -- 1.22233 1.22923 1.23522 1.24432 1.25299 Alpha virt. eigenvalues -- 1.25511 1.26219 1.26963 1.28860 1.28979 Alpha virt. eigenvalues -- 1.30338 1.30637 1.31469 1.31898 1.32364 Alpha virt. eigenvalues -- 1.32726 1.33740 1.34179 1.34654 1.35048 Alpha virt. eigenvalues -- 1.35588 1.36867 1.37106 1.38879 1.38930 Alpha virt. eigenvalues -- 1.41216 1.41487 1.43685 1.44395 1.46526 Alpha virt. eigenvalues -- 1.47311 1.48964 1.49307 1.50025 1.50999 Alpha virt. eigenvalues -- 1.52424 1.53278 1.54120 1.55790 1.56207 Alpha virt. eigenvalues -- 1.56350 1.57376 1.58330 1.59265 1.59628 Alpha virt. eigenvalues -- 1.61553 1.62359 1.62882 1.63927 1.66018 Alpha virt. eigenvalues -- 1.66165 1.67886 1.68258 1.69098 1.70328 Alpha virt. eigenvalues -- 1.71369 1.72766 1.75150 1.76224 1.76771 Alpha virt. eigenvalues -- 1.78194 1.78873 1.80028 1.83055 1.84258 Alpha virt. eigenvalues -- 1.87795 1.89966 1.90466 1.91322 1.93029 Alpha virt. eigenvalues -- 1.93739 1.95325 1.96729 1.97880 2.01301 Alpha virt. eigenvalues -- 2.01695 2.02383 2.03595 2.04138 2.06917 Alpha virt. eigenvalues -- 2.11910 2.13708 2.15773 2.15985 2.20794 Alpha virt. eigenvalues -- 2.21129 2.21343 2.23521 2.25902 2.29016 Alpha virt. eigenvalues -- 2.31440 2.32292 2.33973 2.35196 2.35602 Alpha virt. eigenvalues -- 2.38069 2.42367 2.44671 2.48414 2.49568 Alpha virt. eigenvalues -- 2.56216 2.58642 2.60625 2.61101 2.62388 Alpha virt. eigenvalues -- 2.64114 2.64996 2.65643 2.66569 2.67274 Alpha virt. eigenvalues -- 2.67732 2.72495 2.73108 2.73608 2.74796 Alpha virt. eigenvalues -- 2.75008 2.75730 2.76294 2.77601 2.78147 Alpha virt. eigenvalues -- 2.79372 2.80757 2.81435 2.82140 2.82439 Alpha virt. eigenvalues -- 2.84197 2.84552 2.84759 2.87520 2.88344 Alpha virt. eigenvalues -- 2.88421 2.92448 2.95347 2.95597 2.97365 Alpha virt. eigenvalues -- 2.97869 2.98737 3.00207 3.05432 3.06863 Alpha virt. eigenvalues -- 3.07974 3.08991 3.09411 3.10109 3.10976 Alpha virt. eigenvalues -- 3.11285 3.12532 3.13989 3.15072 3.16407 Alpha virt. eigenvalues -- 3.17587 3.19058 3.19885 3.21343 3.23907 Alpha virt. eigenvalues -- 3.25366 3.26619 3.26871 3.27601 3.28680 Alpha virt. eigenvalues -- 3.28900 3.29204 3.29768 3.30585 3.31168 Alpha virt. eigenvalues -- 3.31690 3.33604 3.35286 3.35448 3.36262 Alpha virt. eigenvalues -- 3.36903 3.39102 3.41122 3.41435 3.41834 Alpha virt. eigenvalues -- 3.43327 3.44422 3.44982 3.45926 3.46404 Alpha virt. eigenvalues -- 3.47685 3.48459 3.50226 3.51369 3.52448 Alpha virt. eigenvalues -- 3.52571 3.53619 3.54411 3.55288 3.56676 Alpha virt. eigenvalues -- 3.57519 3.58504 3.59393 3.60132 3.60269 Alpha virt. eigenvalues -- 3.60969 3.61333 3.62230 3.62782 3.63090 Alpha virt. eigenvalues -- 3.63814 3.64760 3.66671 3.67424 3.68433 Alpha virt. eigenvalues -- 3.70040 3.71519 3.72097 3.73173 3.73761 Alpha virt. eigenvalues -- 3.75172 3.75852 3.76610 3.77280 3.77853 Alpha virt. eigenvalues -- 3.78956 3.79819 3.81355 3.82868 3.84838 Alpha virt. eigenvalues -- 3.86516 3.88035 3.89177 3.89509 3.90180 Alpha virt. eigenvalues -- 3.90450 3.92227 3.92828 3.94383 3.95304 Alpha virt. eigenvalues -- 3.95548 3.97448 3.98596 3.99176 4.02741 Alpha virt. eigenvalues -- 4.04734 4.07207 4.08484 4.09451 4.10752 Alpha virt. eigenvalues -- 4.13803 4.15619 4.19721 4.22116 4.25078 Alpha virt. eigenvalues -- 4.27442 4.35740 4.44293 4.51807 4.54691 Alpha virt. eigenvalues -- 4.56622 4.62328 4.63924 4.66966 4.71605 Alpha virt. eigenvalues -- 4.80574 4.82941 4.83894 4.84834 4.88719 Alpha virt. eigenvalues -- 4.90306 4.95321 4.99614 5.01633 5.06278 Alpha virt. eigenvalues -- 5.07319 5.09198 5.10897 5.17365 5.18006 Alpha virt. eigenvalues -- 5.22567 5.27899 5.28324 5.31263 5.34207 Alpha virt. eigenvalues -- 5.41979 5.49476 5.51664 5.59503 5.81391 Alpha virt. eigenvalues -- 6.01716 6.07280 6.81943 6.87171 7.05260 Alpha virt. eigenvalues -- 7.24681 7.29673 23.65558 23.70570 23.90928 Alpha virt. eigenvalues -- 23.94052 23.98239 24.00325 24.01572 24.06494 Alpha virt. eigenvalues -- 24.07167 24.10583 24.11151 24.14923 24.16090 Alpha virt. eigenvalues -- 24.17462 24.17854 24.26281 35.53597 35.59595 Alpha virt. eigenvalues -- 35.72649 50.04312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.041769 0.308930 -1.338895 0.393331 -0.347708 0.437690 2 N 0.308930 6.317234 0.698998 -0.499874 -0.085283 0.199657 3 C -1.338895 0.698998 12.603305 -3.634485 0.542752 -1.053211 4 C 0.393331 -0.499874 -3.634485 9.057308 0.112705 0.757653 5 N -0.347708 -0.085283 0.542752 0.112705 7.082342 -0.083137 6 N 0.437690 0.199657 -1.053211 0.757653 -0.083137 7.111874 7 C 0.027905 -0.124150 -1.899705 0.022906 -0.344513 0.213835 8 C 0.033467 -0.054213 -0.467476 0.434490 -0.160821 0.159780 9 C -0.057659 -0.027918 -0.545002 0.421070 -0.020133 0.008381 10 C 0.001081 0.000308 -0.038350 -0.139013 0.002991 -0.010004 11 C 0.008222 -0.001865 -0.133257 -0.127546 0.120367 -0.053264 12 C -0.039989 0.023542 0.176927 -0.285226 0.185499 -0.263543 13 H -0.000128 0.000251 0.014909 -0.016481 0.010536 -0.008670 14 H 0.000009 0.000029 0.001103 0.008236 -0.000223 -0.000101 15 H 0.000001 0.000001 0.000272 0.000417 0.000050 0.000014 16 H 0.000013 -0.000002 0.003929 0.004065 -0.000005 -0.000030 17 H 0.000615 0.002083 -0.026118 0.002397 -0.001905 0.000775 18 H -0.021023 -0.025600 0.274646 0.075430 0.001391 0.018772 19 C -2.680012 0.044165 1.706614 -1.071808 0.223831 -0.341104 20 C 0.036592 -0.041783 -1.038509 0.544790 0.039571 0.058786 21 C -0.813652 0.009291 0.161648 -0.027752 0.002757 0.014678 22 C -0.394249 -0.017875 0.005699 -0.012925 0.003407 -0.000955 23 C -0.007877 0.001753 0.001831 0.003696 -0.000421 0.000564 24 C -0.298332 -0.009193 0.024441 -0.058156 0.006575 -0.019385 25 C 0.585078 -0.027562 0.030690 -0.091982 0.020960 -0.051330 26 H -0.007952 0.001130 0.000369 0.000613 -0.000267 0.000448 27 H 0.004536 0.000012 -0.000054 0.000046 -0.000001 0.000002 28 H -0.000142 -0.000001 -0.000003 -0.000001 0.000000 -0.000000 29 H 0.000472 0.000006 0.000014 0.000001 -0.000000 0.000000 30 H 0.014400 0.000396 -0.001276 0.001355 -0.000059 0.000104 31 O -0.111836 0.015568 0.176649 -0.171764 0.012882 -0.025753 32 H 0.425690 -0.056376 -0.029267 0.019518 -0.011171 0.036391 33 H 0.290957 0.000156 0.077143 -0.034733 0.012164 -0.027549 7 8 9 10 11 12 1 C 0.027905 0.033467 -0.057659 0.001081 0.008222 -0.039989 2 N -0.124150 -0.054213 -0.027918 0.000308 -0.001865 0.023542 3 C -1.899705 -0.467476 -0.545002 -0.038350 -0.133257 0.176927 4 C 0.022906 0.434490 0.421070 -0.139013 -0.127546 -0.285226 5 N -0.344513 -0.160821 -0.020133 0.002991 0.120367 0.185499 6 N 0.213835 0.159780 0.008381 -0.010004 -0.053264 -0.263543 7 C 7.652291 0.117491 0.080484 -0.342160 0.044864 -0.131143 8 C 0.117491 9.206916 -1.462772 0.230013 -0.178202 -1.570825 9 C 0.080484 -1.462772 7.642678 0.239601 0.421201 -0.589013 10 C -0.342160 0.230013 0.239601 5.272086 0.332220 0.193103 11 C 0.044864 -0.178202 0.421201 0.332220 6.690652 -1.186373 12 C -0.131143 -1.570825 -0.589013 0.193103 -1.186373 8.863013 13 H -0.086080 0.011236 -0.013298 0.032570 -0.084006 0.484354 14 H 0.021710 -0.010461 0.025167 -0.079734 0.425319 -0.055642 15 H -0.003117 0.026256 -0.075933 0.432310 -0.074724 0.030574 16 H 0.023932 -0.037979 0.393613 -0.067210 0.015981 -0.000895 17 H -0.090601 0.467518 -0.047691 0.027049 -0.005134 -0.005994 18 H 0.004495 0.008322 0.008819 -0.000523 0.000917 -0.006873 19 C -0.052099 -0.090343 -0.009290 -0.000675 0.004543 0.035511 20 C 0.078528 0.027918 -0.003843 0.000103 0.003490 -0.004650 21 C -0.018140 0.004377 0.001942 -0.000026 -0.000101 -0.001021 22 C 0.001030 -0.000789 -0.000081 0.000003 0.000007 0.000173 23 C -0.000530 0.000412 0.000045 -0.000000 0.000000 -0.000072 24 C 0.003534 -0.003692 -0.000338 0.000002 -0.000006 0.000805 25 C 0.009624 -0.011475 -0.002020 0.000006 0.000086 0.003845 26 H -0.000100 0.000049 0.000002 0.000000 -0.000000 -0.000015 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000060 0.000066 0.000007 0.000000 -0.000000 -0.000006 31 O -0.003304 -0.012698 -0.001185 -0.000052 -0.000187 0.000867 32 H 0.001420 -0.000942 -0.000054 -0.000009 0.000067 0.000463 33 H -0.005205 0.000721 0.000256 -0.000001 0.000045 0.000369 13 14 15 16 17 18 1 C -0.000128 0.000009 0.000001 0.000013 0.000615 -0.021023 2 N 0.000251 0.000029 0.000001 -0.000002 0.002083 -0.025600 3 C 0.014909 0.001103 0.000272 0.003929 -0.026118 0.274646 4 C -0.016481 0.008236 0.000417 0.004065 0.002397 0.075430 5 N 0.010536 -0.000223 0.000050 -0.000005 -0.001905 0.001391 6 N -0.008670 -0.000101 0.000014 -0.000030 0.000775 0.018772 7 C -0.086080 0.021710 -0.003117 0.023932 -0.090601 0.004495 8 C 0.011236 -0.010461 0.026256 -0.037979 0.467518 0.008322 9 C -0.013298 0.025167 -0.075933 0.393613 -0.047691 0.008819 10 C 0.032570 -0.079734 0.432310 -0.067210 0.027049 -0.000523 11 C -0.084006 0.425319 -0.074724 0.015981 -0.005134 0.000917 12 C 0.484354 -0.055642 0.030574 -0.000895 -0.005994 -0.006873 13 H 0.539082 -0.005329 -0.000392 0.000099 -0.000469 0.000016 14 H -0.005329 0.591605 -0.005792 -0.000435 0.000115 -0.000000 15 H -0.000392 -0.005792 0.593518 -0.005729 -0.000452 -0.000000 16 H 0.000099 -0.000435 -0.005729 0.595951 -0.006839 0.000005 17 H -0.000469 0.000115 -0.000452 -0.006839 0.605051 0.002614 18 H 0.000016 -0.000000 -0.000000 0.000005 0.002614 0.516269 19 C 0.000260 -0.000001 -0.000000 0.000023 -0.000867 0.009113 20 C -0.000048 0.000000 -0.000000 -0.000002 0.000176 0.010723 21 C 0.000002 0.000000 0.000000 0.000000 0.000093 0.001942 22 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000373 23 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000106 24 C 0.000001 0.000000 0.000000 0.000000 -0.000006 -0.000628 25 C 0.000010 -0.000000 0.000000 0.000000 -0.000136 -0.001551 26 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000011 31 O -0.000002 0.000000 -0.000000 -0.000000 0.000026 -0.006533 32 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000029 33 H 0.000001 0.000000 -0.000000 0.000000 0.000006 0.000314 19 20 21 22 23 24 1 C -2.680012 0.036592 -0.813652 -0.394249 -0.007877 -0.298332 2 N 0.044165 -0.041783 0.009291 -0.017875 0.001753 -0.009193 3 C 1.706614 -1.038509 0.161648 0.005699 0.001831 0.024441 4 C -1.071808 0.544790 -0.027752 -0.012925 0.003696 -0.058156 5 N 0.223831 0.039571 0.002757 0.003407 -0.000421 0.006575 6 N -0.341104 0.058786 0.014678 -0.000955 0.000564 -0.019385 7 C -0.052099 0.078528 -0.018140 0.001030 -0.000530 0.003534 8 C -0.090343 0.027918 0.004377 -0.000789 0.000412 -0.003692 9 C -0.009290 -0.003843 0.001942 -0.000081 0.000045 -0.000338 10 C -0.000675 0.000103 -0.000026 0.000003 -0.000000 0.000002 11 C 0.004543 0.003490 -0.000101 0.000007 0.000000 -0.000006 12 C 0.035511 -0.004650 -0.001021 0.000173 -0.000072 0.000805 13 H 0.000260 -0.000048 0.000002 0.000000 -0.000000 0.000001 14 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000023 -0.000002 0.000000 0.000000 -0.000000 0.000000 17 H -0.000867 0.000176 0.000093 -0.000000 0.000000 -0.000006 18 H 0.009113 0.010723 0.001942 -0.000373 0.000106 -0.000628 19 C 11.473760 -5.001605 2.661120 -1.006024 0.153921 -0.732842 20 C -5.001605 12.177999 -2.954336 1.033405 -0.772958 1.158096 21 C 2.661120 -2.954336 10.355344 -1.991710 0.412927 -1.629367 22 C -1.006024 1.033405 -1.991710 7.696890 0.222731 0.939837 23 C 0.153921 -0.772958 0.412927 0.222731 5.310555 0.075485 24 C -0.732842 1.158096 -1.629367 0.939837 0.075485 8.019853 25 C -0.125815 -0.053572 -0.826271 -0.561094 0.310132 -1.382750 26 H 0.022438 -0.093640 0.025649 -0.004968 0.023880 -0.076092 27 H -0.001829 0.033804 0.002711 0.012893 -0.072725 0.385318 28 H 0.001180 0.003606 0.013662 -0.058593 0.422662 -0.047487 29 H 0.004765 0.013831 -0.031210 0.408094 -0.069637 0.014121 30 H 0.038318 -0.123144 0.504246 -0.114571 0.030033 -0.016923 31 O 0.588256 -0.231807 0.016563 0.080167 -0.005352 0.000342 32 H -0.064658 0.028409 0.010378 -0.001235 0.001384 0.000542 33 H 0.051594 -0.059742 0.005611 0.004157 -0.000255 0.004080 25 26 27 28 29 30 1 C 0.585078 -0.007952 0.004536 -0.000142 0.000472 0.014400 2 N -0.027562 0.001130 0.000012 -0.000001 0.000006 0.000396 3 C 0.030690 0.000369 -0.000054 -0.000003 0.000014 -0.001276 4 C -0.091982 0.000613 0.000046 -0.000001 0.000001 0.001355 5 N 0.020960 -0.000267 -0.000001 0.000000 -0.000000 -0.000059 6 N -0.051330 0.000448 0.000002 -0.000000 0.000000 0.000104 7 C 0.009624 -0.000100 0.000000 0.000000 -0.000000 -0.000060 8 C -0.011475 0.000049 0.000000 -0.000000 0.000000 0.000066 9 C -0.002020 0.000002 0.000000 -0.000000 0.000000 0.000007 10 C 0.000006 0.000000 0.000000 0.000000 -0.000000 0.000000 11 C 0.000086 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C 0.003845 -0.000015 -0.000000 0.000000 -0.000000 -0.000006 13 H 0.000010 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000136 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.001551 0.000001 0.000000 -0.000000 0.000000 0.000011 19 C -0.125815 0.022438 -0.001829 0.001180 0.004765 0.038318 20 C -0.053572 -0.093640 0.033804 0.003606 0.013831 -0.123144 21 C -0.826271 0.025649 0.002711 0.013662 -0.031210 0.504246 22 C -0.561094 -0.004968 0.012893 -0.058593 0.408094 -0.114571 23 C 0.310132 0.023880 -0.072725 0.422662 -0.069637 0.030033 24 C -1.382750 -0.076092 0.385318 -0.047487 0.014121 -0.016923 25 C 8.638140 0.434149 -0.025383 0.003486 -0.001765 0.005878 26 H 0.434149 0.582394 -0.005700 -0.000415 0.000108 -0.000364 27 H -0.025383 -0.005700 0.578208 -0.005519 -0.000371 0.000095 28 H 0.003486 -0.000415 -0.005519 0.577685 -0.005621 -0.000324 29 H -0.001765 0.000108 -0.000371 -0.005621 0.576690 -0.005336 30 H 0.005878 -0.000364 0.000095 -0.000324 -0.005336 0.530341 31 O -0.088365 0.000151 0.000017 0.000007 0.000128 0.007471 32 H -0.007688 0.000042 -0.000009 -0.000000 -0.000000 0.000002 33 H 0.005258 -0.001710 -0.000002 0.000000 -0.000001 -0.000012 31 32 33 1 C -0.111836 0.425690 0.290957 2 N 0.015568 -0.056376 0.000156 3 C 0.176649 -0.029267 0.077143 4 C -0.171764 0.019518 -0.034733 5 N 0.012882 -0.011171 0.012164 6 N -0.025753 0.036391 -0.027549 7 C -0.003304 0.001420 -0.005205 8 C -0.012698 -0.000942 0.000721 9 C -0.001185 -0.000054 0.000256 10 C -0.000052 -0.000009 -0.000001 11 C -0.000187 0.000067 0.000045 12 C 0.000867 0.000463 0.000369 13 H -0.000002 -0.000001 0.000001 14 H 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000026 -0.000000 0.000006 18 H -0.006533 -0.000029 0.000314 19 C 0.588256 -0.064658 0.051594 20 C -0.231807 0.028409 -0.059742 21 C 0.016563 0.010378 0.005611 22 C 0.080167 -0.001235 0.004157 23 C -0.005352 0.001384 -0.000255 24 C 0.000342 0.000542 0.004080 25 C -0.088365 -0.007688 0.005258 26 H 0.000151 0.000042 -0.001710 27 H 0.000017 -0.000009 -0.000002 28 H 0.000007 -0.000000 0.000000 29 H 0.000128 -0.000000 -0.000001 30 H 0.007471 0.000002 -0.000012 31 O 8.189911 0.002378 -0.004039 32 H 0.002378 0.503268 -0.036291 33 H -0.004039 -0.036291 0.546514 Mulliken charges: 1 1 C -0.491302 2 N 0.348186 3 C -0.296334 4 C 0.311721 5 N -0.325134 6 N -0.081366 7 C 0.796858 8 C -0.666345 9 C -0.387035 10 C -0.085690 11 C -0.223314 12 C 0.142233 13 H 0.121578 14 H 0.084426 15 H 0.082727 16 H 0.081514 17 H 0.077692 18 H 0.129228 19 C 0.159560 20 C 1.129813 21 C 0.088644 22 C -0.243051 23 C -0.042290 24 C -0.357836 25 C -0.788585 26 H 0.099801 27 H 0.093951 28 H 0.095817 29 H 0.095711 30 H 0.129352 31 O -0.428503 32 H 0.177779 33 H 0.170195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143328 2 N 0.348186 3 C -0.167105 4 C 0.311721 5 N -0.325134 6 N -0.081366 7 C 0.796858 8 C -0.588654 9 C -0.305521 10 C -0.002963 11 C -0.138888 12 C 0.263811 19 C 0.159560 20 C 1.129813 21 C 0.217996 22 C -0.147341 23 C 0.053527 24 C -0.263884 25 C -0.688785 31 O -0.428503 Electronic spatial extent (au): = 9081.5629 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1763 Y= -1.4544 Z= 2.9496 Tot= 6.1327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.0292 YY= -118.1773 ZZ= -119.5040 XY= 6.7048 XZ= 1.2178 YZ= 2.2835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2076 YY= -9.9405 ZZ= -11.2672 XY= 6.7048 XZ= 1.2178 YZ= 2.2835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.7776 YYY= -23.5538 ZZZ= -0.5240 XYY= 16.8416 XXY= -15.1027 XXZ= -6.0390 XZZ= 12.1961 YZZ= -0.0888 YYZ= 10.0503 XYZ= 25.4959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9835.9716 YYYY= -1010.7908 ZZZZ= -305.7264 XXXY= -30.5822 XXXZ= 86.7184 YYYX= 27.1007 YYYZ= 18.4234 ZZZX= 2.4288 ZZZY= 9.2774 XXYY= -1956.2693 XXZZ= -2110.0521 YYZZ= -214.8397 XXYZ= 38.8109 YYXZ= -29.3193 ZZXY= -2.9303 N-N= 1.331117181063D+03 E-N=-4.656548863137D+03 KE= 8.537602348714D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C16H13N3O1\ESSELMAN\19- Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C16H13ON3 1-phenyl-2-(4-p henyl-1H-1,2-3-triazol-1-yl)ethanone\\0,1\C,0.2100009775,1.0872693518, -0.1588023062\N,0.6303378088,1.0865673713,1.2205806479\C,1.3283205497, 0.1667496687,1.9208249243\C,1.4600354861,0.7070921111,3.1835257511\N,0 .8340620272,1.9240214207,3.1751837597\N,0.3362778046,2.1529885885,2.00 13837053\C,2.120487523,0.173675883,4.3785586022\C,2.6245429276,-1.1317 309964,4.4088276874\C,3.2534985671,-1.6239419191,5.5449319189\C,3.3872 795986,-0.8224808536,6.6746601664\C,2.8849959853,0.4753269876,6.656247 1378\C,2.2580010334,0.9712453059,5.5207150123\H,1.866829062,1.97997721 99,5.5049636198\H,2.9824507405,1.1064823265,7.5318305541\H,3.876223058 4,-1.2071617177,7.5616858209\H,3.6357378284,-2.6379643392,5.5496096677 \H,2.5182543747,-1.7742255384,3.5425194788\H,1.6431659878,-0.765953633 4,1.4895835333\C,-0.734836008,-0.0687073311,-0.5183090106\C,-1.3722623 415,-0.0446661623,-1.868208685\C,-2.2161106415,-1.1068478885,-2.214159 6911\C,-2.8341292512,-1.1367957466,-3.454253533\C,-2.6151440404,-0.107 3346221,-4.3676739145\C,-1.7774199413,0.951854269,-4.0353197974\C,-1.1 594701042,0.985449674,-2.7910328767\H,-0.5144433181,1.8211210816,-2.55 20840354\H,-1.6070948162,1.7535256642,-4.7433860388\H,-3.0985286386,-0 .1308133444,-5.3370945653\H,-3.4877063832,-1.9611026082,-3.7125751461\ H,-2.3735668311,-1.8968572163,-1.4914234784\O,-0.9252535382,-0.9740415 58,0.2632986433\H,-0.2789090855,2.0473853747,-0.323138065\H,1.08238725 52,1.0428421222,-0.8190577701\\Version=ES64L-G16RevC.01\State=1-A\HF=- 857.2202035\RMSD=4.955e-09\RMSF=1.288e-05\Dipole=0.0277497,-0.6052366, -2.3354679\Quadrupole=-3.6988766,-7.471375,11.1702516,-0.8866732,9.464 5281,-5.267716\PG=C01 [X(C16H13N3O1)]\\@ The archive entry for this job was punched. I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 16 hours 36 minutes 11.3 seconds. Elapsed time: 0 days 16 hours 40 minutes 38.4 seconds. File lengths (MBytes): RWF= 246 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 06:52:23 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.chk" ------------------------------------------------------------- C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2100009775,1.0872693518,-0.1588023062 N,0,0.6303378088,1.0865673713,1.2205806479 C,0,1.3283205497,0.1667496687,1.9208249243 C,0,1.4600354861,0.7070921111,3.1835257511 N,0,0.8340620272,1.9240214207,3.1751837597 N,0,0.3362778046,2.1529885885,2.0013837053 C,0,2.120487523,0.173675883,4.3785586022 C,0,2.6245429276,-1.1317309964,4.4088276874 C,0,3.2534985671,-1.6239419191,5.5449319189 C,0,3.3872795986,-0.8224808536,6.6746601664 C,0,2.8849959853,0.4753269876,6.6562471378 C,0,2.2580010334,0.9712453059,5.5207150123 H,0,1.866829062,1.9799772199,5.5049636198 H,0,2.9824507405,1.1064823265,7.5318305541 H,0,3.8762230584,-1.2071617177,7.5616858209 H,0,3.6357378284,-2.6379643392,5.5496096677 H,0,2.5182543747,-1.7742255384,3.5425194788 H,0,1.6431659878,-0.7659536334,1.4895835333 C,0,-0.734836008,-0.0687073311,-0.5183090106 C,0,-1.3722623415,-0.0446661623,-1.868208685 C,0,-2.2161106415,-1.1068478885,-2.2141596911 C,0,-2.8341292512,-1.1367957466,-3.454253533 C,0,-2.6151440404,-0.1073346221,-4.3676739145 C,0,-1.7774199413,0.951854269,-4.0353197974 C,0,-1.1594701042,0.985449674,-2.7910328767 H,0,-0.5144433181,1.8211210816,-2.5520840354 H,0,-1.6070948162,1.7535256642,-4.7433860388 H,0,-3.0985286386,-0.1308133444,-5.3370945653 H,0,-3.4877063832,-1.9611026082,-3.7125751461 H,0,-2.3735668311,-1.8968572163,-1.4914234784 O,0,-0.9252535382,-0.974041558,0.2632986433 H,0,-0.2789090855,2.0473853747,-0.323138065 H,0,1.0823872552,1.0428421222,-0.8190577701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.5357 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3504 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.354 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0747 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4659 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2954 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3997 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.3998 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3887 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3916 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3917 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.3887 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.082 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.493 calculate D2E/DX2 analytically ! ! R24 R(19,31) 1.2111 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4 calculate D2E/DX2 analytically ! ! R26 R(20,25) 1.3993 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3859 calculate D2E/DX2 analytically ! ! R28 R(21,30) 1.0822 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3936 calculate D2E/DX2 analytically ! ! R30 R(22,29) 1.0832 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3907 calculate D2E/DX2 analytically ! ! R32 R(23,28) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.3897 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0831 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 113.7608 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 105.9872 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 110.1538 calculate D2E/DX2 analytically ! ! A4 A(19,1,32) 110.5991 calculate D2E/DX2 analytically ! ! A5 A(19,1,33) 108.5715 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.591 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 130.3175 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.2041 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 110.4687 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 104.9006 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 122.3088 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 132.7748 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.3975 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 130.2834 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 122.3191 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 109.7839 calculate D2E/DX2 analytically ! ! A17 A(2,6,5) 107.4493 calculate D2E/DX2 analytically ! ! A18 A(4,7,8) 121.2828 calculate D2E/DX2 analytically ! ! A19 A(4,7,12) 120.1386 calculate D2E/DX2 analytically ! ! A20 A(8,7,12) 118.5787 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.754 calculate D2E/DX2 analytically ! ! A22 A(7,8,17) 120.0196 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 119.2241 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 120.2354 calculate D2E/DX2 analytically ! ! A25 A(8,9,16) 119.6648 calculate D2E/DX2 analytically ! ! A26 A(10,9,16) 120.0991 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 119.4475 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 120.2348 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 120.3175 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.4491 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 119.9957 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 119.5551 calculate D2E/DX2 analytically ! ! A33 A(7,12,11) 120.5347 calculate D2E/DX2 analytically ! ! A34 A(7,12,13) 118.9318 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 120.5335 calculate D2E/DX2 analytically ! ! A36 A(1,19,20) 117.5306 calculate D2E/DX2 analytically ! ! A37 A(1,19,31) 120.5542 calculate D2E/DX2 analytically ! ! A38 A(20,19,31) 121.898 calculate D2E/DX2 analytically ! ! A39 A(19,20,21) 117.9395 calculate D2E/DX2 analytically ! ! A40 A(19,20,25) 122.9019 calculate D2E/DX2 analytically ! ! A41 A(21,20,25) 119.1585 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 120.4175 calculate D2E/DX2 analytically ! ! A43 A(20,21,30) 118.4574 calculate D2E/DX2 analytically ! ! A44 A(22,21,30) 121.125 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 120.0303 calculate D2E/DX2 analytically ! ! A46 A(21,22,29) 119.9269 calculate D2E/DX2 analytically ! ! A47 A(23,22,29) 120.0428 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 120.0415 calculate D2E/DX2 analytically ! ! A49 A(22,23,28) 120.0212 calculate D2E/DX2 analytically ! ! A50 A(24,23,28) 119.9373 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 120.0157 calculate D2E/DX2 analytically ! ! A52 A(23,24,27) 120.1472 calculate D2E/DX2 analytically ! ! A53 A(25,24,27) 119.8368 calculate D2E/DX2 analytically ! ! A54 A(20,25,24) 120.3361 calculate D2E/DX2 analytically ! ! A55 A(20,25,26) 120.8916 calculate D2E/DX2 analytically ! ! A56 A(24,25,26) 118.7723 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 61.4023 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,6) -119.8513 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -176.8617 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,6) 1.8847 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) -60.7556 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,6) 117.9908 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) 171.6979 calculate D2E/DX2 analytically ! ! D8 D(2,1,19,31) -9.782 calculate D2E/DX2 analytically ! ! D9 D(32,1,19,20) 52.5575 calculate D2E/DX2 analytically ! ! D10 D(32,1,19,31) -128.9224 calculate D2E/DX2 analytically ! ! D11 D(33,1,19,20) -65.2744 calculate D2E/DX2 analytically ! ! D12 D(33,1,19,31) 113.2456 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 178.8232 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,18) -2.4489 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -0.0089 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,18) 178.719 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,5) -178.9506 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) 0.0292 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0136 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -179.9838 calculate D2E/DX2 analytically ! ! D21 D(18,3,4,5) -178.5488 calculate D2E/DX2 analytically ! ! D22 D(18,3,4,7) 1.4809 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0326 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) -179.9943 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,8) -7.1937 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,12) 172.8291 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,8) 172.84 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,12) -7.1373 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,2) -0.0376 calculate D2E/DX2 analytically ! ! D30 D(4,7,8,9) 179.7171 calculate D2E/DX2 analytically ! ! D31 D(4,7,8,17) -0.846 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) -0.3053 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,17) 179.1316 calculate D2E/DX2 analytically ! ! D34 D(4,7,12,11) -179.85 calculate D2E/DX2 analytically ! ! D35 D(4,7,12,13) 0.2231 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,11) 0.1722 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,13) -179.7548 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 0.2039 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,16) 179.8955 calculate D2E/DX2 analytically ! ! D40 D(17,8,9,10) -179.2374 calculate D2E/DX2 analytically ! ! D41 D(17,8,9,16) 0.4542 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 0.0356 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,15) 179.8782 calculate D2E/DX2 analytically ! ! D44 D(16,9,10,11) -179.6547 calculate D2E/DX2 analytically ! ! D45 D(16,9,10,15) 0.1879 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) -0.1681 calculate D2E/DX2 analytically ! ! D47 D(9,10,11,14) 179.8703 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 179.9894 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) 0.0279 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,7) 0.0627 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 179.9885 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,7) -179.9756 calculate D2E/DX2 analytically ! ! D53 D(14,11,12,13) -0.0498 calculate D2E/DX2 analytically ! ! D54 D(1,19,20,21) 178.86 calculate D2E/DX2 analytically ! ! D55 D(1,19,20,25) -1.0303 calculate D2E/DX2 analytically ! ! D56 D(31,19,20,21) 0.3611 calculate D2E/DX2 analytically ! ! D57 D(31,19,20,25) -179.5292 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,22) -179.9738 calculate D2E/DX2 analytically ! ! D59 D(19,20,21,30) 0.1754 calculate D2E/DX2 analytically ! ! D60 D(25,20,21,22) -0.0793 calculate D2E/DX2 analytically ! ! D61 D(25,20,21,30) -179.93 calculate D2E/DX2 analytically ! ! D62 D(19,20,25,24) 179.8033 calculate D2E/DX2 analytically ! ! D63 D(19,20,25,26) -0.2498 calculate D2E/DX2 analytically ! ! D64 D(21,20,25,24) -0.0857 calculate D2E/DX2 analytically ! ! D65 D(21,20,25,26) 179.8612 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,23) 0.157 calculate D2E/DX2 analytically ! ! D67 D(20,21,22,29) -179.8278 calculate D2E/DX2 analytically ! ! D68 D(30,21,22,23) -179.9963 calculate D2E/DX2 analytically ! ! D69 D(30,21,22,29) 0.0189 calculate D2E/DX2 analytically ! ! D70 D(21,22,23,24) -0.0698 calculate D2E/DX2 analytically ! ! D71 D(21,22,23,28) -179.9897 calculate D2E/DX2 analytically ! ! D72 D(29,22,23,24) 179.915 calculate D2E/DX2 analytically ! ! D73 D(29,22,23,28) -0.0049 calculate D2E/DX2 analytically ! ! D74 D(22,23,24,25) -0.0947 calculate D2E/DX2 analytically ! ! D75 D(22,23,24,27) -179.9157 calculate D2E/DX2 analytically ! ! D76 D(28,23,24,25) 179.8252 calculate D2E/DX2 analytically ! ! D77 D(28,23,24,27) 0.0042 calculate D2E/DX2 analytically ! ! D78 D(23,24,25,20) 0.1726 calculate D2E/DX2 analytically ! ! D79 D(23,24,25,26) -179.7755 calculate D2E/DX2 analytically ! ! D80 D(27,24,25,20) 179.9941 calculate D2E/DX2 analytically ! ! D81 D(27,24,25,26) 0.0461 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 0.210001 1.087269 -0.158802 2 7 0 0.630338 1.086567 1.220581 3 6 0 1.328321 0.166750 1.920825 4 6 0 1.460035 0.707092 3.183526 5 7 0 0.834062 1.924021 3.175184 6 7 0 0.336278 2.152989 2.001384 7 6 0 2.120488 0.173676 4.378559 8 6 0 2.624543 -1.131731 4.408828 9 6 0 3.253499 -1.623942 5.544932 10 6 0 3.387280 -0.822481 6.674660 11 6 0 2.884996 0.475327 6.656247 12 6 0 2.258001 0.971245 5.520715 13 1 0 1.866829 1.979977 5.504964 14 1 0 2.982451 1.106482 7.531831 15 1 0 3.876223 -1.207162 7.561686 16 1 0 3.635738 -2.637964 5.549610 17 1 0 2.518254 -1.774226 3.542519 18 1 0 1.643166 -0.765954 1.489584 19 6 0 -0.734836 -0.068707 -0.518309 20 6 0 -1.372262 -0.044666 -1.868209 21 6 0 -2.216111 -1.106848 -2.214160 22 6 0 -2.834129 -1.136796 -3.454254 23 6 0 -2.615144 -0.107335 -4.367674 24 6 0 -1.777420 0.951854 -4.035320 25 6 0 -1.159470 0.985450 -2.791033 26 1 0 -0.514443 1.821121 -2.552084 27 1 0 -1.607095 1.753526 -4.743386 28 1 0 -3.098529 -0.130813 -5.337095 29 1 0 -3.487706 -1.961103 -3.712575 30 1 0 -2.373567 -1.896857 -1.491423 31 8 0 -0.925254 -0.974042 0.263299 32 1 0 -0.278909 2.047385 -0.323138 33 1 0 1.082387 1.042842 -0.819058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442006 0.000000 3 C 2.534333 1.350402 0.000000 4 C 3.588632 2.164614 1.379758 0.000000 5 N 3.493575 2.136190 2.214884 1.368514 0.000000 6 N 2.412075 1.354023 2.221662 2.179658 1.295385 7 C 5.007220 3.609258 2.582253 1.465890 2.483286 8 C 5.622919 4.366076 3.091343 2.497742 3.750376 9 C 7.010430 5.738279 4.477392 3.771799 4.904837 10 C 7.774217 6.402513 5.274167 4.271052 5.129184 11 C 7.346766 5.916381 4.994265 3.760854 4.292185 12 C 6.038599 4.599320 3.804041 2.483743 2.904634 13 H 5.968270 4.547860 4.052633 2.678580 2.549042 14 H 8.175126 6.735333 5.924747 4.624394 4.925882 15 H 8.849380 7.483754 6.340249 5.354495 6.188736 16 H 7.628827 6.453298 5.134070 4.639120 5.856535 17 H 5.216893 4.140020 2.795214 2.721331 4.080254 18 H 2.864537 2.128384 1.074724 2.252297 3.275952 19 C 1.535658 2.494413 3.203347 4.372975 4.480435 20 C 2.589769 3.851067 4.657748 5.840126 5.846316 21 C 3.863245 4.970994 5.593133 6.777864 6.894545 22 C 5.007314 6.228961 6.922188 8.117875 8.171516 23 C 5.207986 6.571693 7.427735 8.619222 8.539211 24 C 4.358390 5.782727 6.762963 7.915349 7.730220 25 C 2.968915 4.393937 5.390823 6.529521 6.360097 26 H 2.605985 4.010373 5.112694 6.167402 5.884781 27 H 4.976358 6.404673 7.452934 8.563775 8.288068 28 H 6.264567 7.641306 8.506641 9.699668 9.599297 29 H 5.966147 7.112145 7.710841 8.896944 9.011831 30 H 4.166019 5.027846 5.441129 6.582720 6.831195 31 O 2.390810 2.753609 3.021158 4.128382 4.469120 32 H 1.089891 2.032970 3.339962 4.137270 3.673170 33 H 1.094974 2.089590 2.887036 4.034355 4.097817 6 7 8 9 10 6 N 0.000000 7 C 3.571000 0.000000 8 C 4.671330 1.399670 0.000000 9 C 5.944082 2.423958 1.388737 0.000000 10 C 6.324677 2.805205 2.410684 1.391590 0.000000 11 C 5.565812 2.421432 2.775133 2.403694 1.391737 12 C 4.180339 1.399839 2.406898 2.779676 2.413361 13 H 3.827217 2.143795 3.385022 3.861694 3.396135 14 H 6.219586 3.399446 3.858866 3.387691 2.149308 15 H 7.398566 3.888653 3.393068 2.151462 1.083448 16 H 6.813925 3.401862 2.143044 1.083684 2.150221 17 H 4.749645 2.156734 1.083783 2.138416 3.386935 18 H 3.238845 3.075210 3.101432 4.446928 5.470845 19 C 3.525914 5.673706 6.057402 7.422160 8.324591 20 C 4.766817 7.160243 7.520462 8.879551 9.810140 21 C 5.908640 7.994358 8.203445 9.507235 10.511421 22 C 7.116048 9.360476 9.572104 10.875747 11.891157 23 C 7.374608 9.949963 10.272813 11.618985 12.588632 24 C 6.507859 9.305514 9.747935 11.123223 12.021899 25 C 5.154383 7.925916 8.404713 9.786293 10.655557 26 H 4.644129 7.595442 8.186993 9.572226 10.360737 27 H 7.030518 9.980013 10.487825 11.869378 12.726011 28 H 8.418249 11.032894 11.346294 12.688427 13.668444 29 H 8.012361 10.073508 10.198266 11.456830 12.508259 30 H 5.995349 7.677260 7.770424 9.013803 10.051197 31 O 3.793510 5.246824 5.459975 6.766091 7.728290 32 H 2.406867 5.601236 6.397524 7.771151 8.405132 33 H 3.121537 5.371063 5.868373 7.233659 8.059018 11 12 13 14 15 11 C 0.000000 12 C 1.388701 0.000000 13 H 2.150835 1.082037 0.000000 14 H 1.083744 2.141892 2.473013 0.000000 15 H 2.152468 3.395536 4.292508 2.480457 0.000000 16 H 3.388339 3.863339 4.945343 4.286825 2.480621 17 H 3.858793 3.393906 4.285975 4.942526 4.280110 18 H 5.456861 4.432370 4.869645 6.465945 6.484723 19 C 8.054403 6.819706 6.873542 8.944498 9.372527 20 C 9.542588 8.295003 8.303888 10.423503 10.854534 21 C 10.354163 9.174118 9.261952 11.265354 11.519277 22 C 11.727300 10.532032 10.586825 12.631664 12.899019 23 C 12.333607 11.076602 11.041464 13.206234 13.625604 24 C 11.673680 10.373177 10.264239 12.509166 13.081115 25 C 10.289268 8.986905 8.886570 11.123474 11.719408 26 H 9.907609 8.577810 8.403077 10.696930 11.434019 27 H 12.319266 10.995576 10.823498 13.121110 13.793014 28 H 13.416789 12.157260 12.110344 14.287003 14.703204 29 H 12.412091 11.263457 11.365130 13.330779 13.487210 30 H 9.983200 8.879613 9.053189 10.914490 11.022447 31 O 7.582115 6.446524 6.633024 8.510599 8.739278 32 H 7.822626 6.461007 6.210918 8.557003 9.488290 33 H 7.710490 6.448249 6.441026 8.564556 9.116189 16 17 18 19 20 16 H 0.000000 17 H 2.454226 0.000000 18 H 4.894750 2.448865 0.000000 19 C 7.907126 5.475556 3.189464 0.000000 20 C 9.318224 6.885018 4.570321 1.493024 0.000000 21 C 9.841980 7.483245 5.359845 2.479480 1.399997 22 C 11.188487 8.832279 6.680211 3.763989 2.417714 23 C 11.992920 9.576088 7.271482 4.284234 2.792133 24 C 11.578426 9.127320 6.721297 3.807610 2.419417 25 C 10.280538 7.826580 5.407944 2.541030 1.399294 26 H 10.136315 7.698569 5.261493 2.785007 2.164417 27 H 12.357922 9.905542 7.467388 4.683230 3.399307 28 H 13.044404 10.634689 8.336103 5.367643 3.875640 29 H 11.704258 9.420344 7.403829 4.621990 3.398458 30 H 9.286395 7.020366 5.128303 2.640932 2.138969 31 O 7.177490 4.821963 2.853744 1.211115 2.367885 32 H 8.471489 6.113276 3.859431 2.173433 2.821231 33 H 7.786389 5.387109 2.985974 2.151347 2.882481 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.407463 1.393586 0.000000 24 C 2.783402 2.411790 1.390727 0.000000 25 C 2.413914 2.783572 2.408103 1.389691 0.000000 26 H 3.403361 3.865763 3.380570 2.133242 1.082360 27 H 3.866474 3.394324 2.149447 1.083072 2.145225 28 H 3.388809 2.151046 1.083507 2.147584 3.389457 29 H 2.142885 1.083224 2.151040 3.393311 3.866794 30 H 1.082245 2.154649 3.396111 3.865483 3.386843 31 O 2.796739 4.182163 5.005279 4.786793 3.636400 32 H 4.156669 5.145099 5.143839 4.150424 2.827296 33 H 4.177028 5.199440 5.252363 4.304778 2.986286 26 27 28 29 30 26 H 0.000000 27 H 2.449543 0.000000 28 H 4.271280 2.475399 0.000000 29 H 4.948964 4.289258 2.477999 0.000000 30 H 4.290070 4.948539 4.293445 2.485749 0.000000 31 O 3.988493 5.742075 6.066182 4.831980 2.455249 32 H 2.252748 4.624827 6.150981 6.152450 4.616225 33 H 2.481726 4.810274 6.266592 6.187235 4.586668 31 32 33 31 O 0.000000 32 H 3.144947 0.000000 33 H 3.044657 1.763001 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322154 0.921746 0.489431 2 7 0 -0.090635 0.916789 0.200669 3 6 0 -1.043177 0.012087 0.513339 4 6 0 -2.213287 0.539471 0.006940 5 7 0 -1.901828 1.734179 -0.583396 6 7 0 -0.631734 1.961798 -0.469068 7 6 0 -3.581021 0.012911 0.036493 8 6 0 -3.853975 -1.274699 0.512551 9 6 0 -5.154708 -1.760365 0.541041 10 6 0 -6.207774 -0.970167 0.090307 11 6 0 -5.946118 0.309750 -0.389571 12 6 0 -4.646807 0.799181 -0.416748 13 1 0 -4.441802 1.794000 -0.789725 14 1 0 -6.759268 0.931956 -0.744745 15 1 0 -7.222325 -1.349810 0.110703 16 1 0 -5.345744 -2.760628 0.911649 17 1 0 -3.044813 -1.908665 0.855959 18 1 0 -0.818598 -0.903319 1.029699 19 6 0 2.083725 -0.261029 -0.126442 20 6 0 3.574289 -0.240606 -0.043237 21 6 0 4.276182 -1.326364 -0.580329 22 6 0 5.660744 -1.360715 -0.530475 23 6 0 6.363607 -0.312053 0.059757 24 6 0 5.676571 0.770688 0.598066 25 6 0 4.288374 0.808625 0.546018 26 1 0 3.774364 1.662647 0.967851 27 1 0 6.221161 1.587260 1.055970 28 1 0 7.446086 -0.338983 0.098503 29 1 0 6.195909 -2.203411 -0.950994 30 1 0 3.712612 -2.131039 -1.034357 31 8 0 1.483628 -1.182880 -0.633267 32 1 0 1.704155 1.866638 0.103275 33 1 0 1.485958 0.916268 1.572070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3426152 0.1184774 0.1116335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1331.1171810635 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.98D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199561/Gau-600916.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) = -857.220203481 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 616 NBasis= 618 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 616 NOA= 69 NOB= 69 NVA= 547 NVB= 547 **** Warning!!: The largest alpha MO coefficient is 0.17894960D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 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=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.77D-14 1.00D-09 XBig12= 3.82D+02 9.75D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.77D-14 1.00D-09 XBig12= 9.42D+01 1.33D+00. 99 vectors produced by pass 2 Test12= 3.77D-14 1.00D-09 XBig12= 9.65D-01 9.75D-02. 99 vectors produced by pass 3 Test12= 3.77D-14 1.00D-09 XBig12= 4.33D-03 5.09D-03. 99 vectors produced by pass 4 Test12= 3.77D-14 1.00D-09 XBig12= 1.37D-05 2.72D-04. 99 vectors produced by pass 5 Test12= 3.77D-14 1.00D-09 XBig12= 2.36D-08 1.07D-05. 47 vectors produced by pass 6 Test12= 3.77D-14 1.00D-09 XBig12= 3.47D-11 4.78D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.00D-09 XBig12= 5.27D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 644 with 102 vectors. Isotropic polarizability for W= 0.000000 221.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (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 -- -19.13885 -14.41005 -14.37136 -14.33237 -10.29059 Alpha occ. eigenvalues -- -10.24802 -10.21699 -10.21152 -10.21029 -10.20613 Alpha occ. eigenvalues -- -10.20371 -10.20309 -10.20222 -10.20100 -10.18710 Alpha occ. eigenvalues -- -10.17468 -10.17328 -10.17155 -10.17098 -10.16831 Alpha occ. eigenvalues -- -1.10511 -1.07515 -0.92995 -0.89171 -0.86403 Alpha occ. eigenvalues -- -0.81818 -0.80324 -0.78054 -0.76934 -0.74863 Alpha occ. eigenvalues -- -0.74342 -0.66889 -0.64786 -0.63970 -0.62275 Alpha occ. eigenvalues -- -0.59834 -0.59406 -0.57535 -0.55063 -0.54253 Alpha occ. eigenvalues -- -0.51576 -0.51014 -0.48811 -0.48540 -0.47540 Alpha occ. eigenvalues -- -0.46757 -0.46558 -0.45650 -0.45252 -0.44101 Alpha occ. eigenvalues -- -0.43755 -0.42570 -0.42210 -0.41189 -0.38980 Alpha occ. eigenvalues -- -0.38657 -0.37646 -0.37402 -0.35945 -0.34649 Alpha occ. eigenvalues -- -0.33676 -0.30977 -0.29146 -0.28905 -0.28574 Alpha occ. eigenvalues -- -0.28480 -0.27482 -0.25588 -0.22652 Alpha virt. eigenvalues -- -0.08907 -0.04213 -0.03411 -0.02251 -0.01319 Alpha virt. eigenvalues -- -0.00508 0.00194 0.00637 0.00850 0.01351 Alpha virt. eigenvalues -- 0.02280 0.02992 0.03255 0.03355 0.03675 Alpha virt. eigenvalues -- 0.04763 0.04951 0.05258 0.05785 0.06037 Alpha virt. eigenvalues -- 0.06142 0.06811 0.07208 0.07403 0.07672 Alpha virt. eigenvalues -- 0.08494 0.09036 0.09193 0.09658 0.10050 Alpha virt. eigenvalues -- 0.10771 0.11089 0.11358 0.11800 0.12171 Alpha virt. eigenvalues -- 0.12409 0.12987 0.13130 0.13927 0.14122 Alpha virt. eigenvalues -- 0.14263 0.14513 0.14739 0.15064 0.15268 Alpha virt. eigenvalues -- 0.15639 0.15783 0.16294 0.16411 0.16955 Alpha virt. eigenvalues -- 0.17202 0.17676 0.17779 0.18107 0.18187 Alpha virt. eigenvalues -- 0.18670 0.18929 0.19296 0.19795 0.19949 Alpha virt. eigenvalues -- 0.20254 0.20354 0.20636 0.20852 0.21280 Alpha virt. eigenvalues -- 0.21476 0.21679 0.22010 0.22322 0.22445 Alpha virt. eigenvalues -- 0.22538 0.23152 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0.008381 10 C 0.001081 0.000308 -0.038350 -0.139013 0.002991 -0.010004 11 C 0.008222 -0.001865 -0.133257 -0.127545 0.120367 -0.053264 12 C -0.039989 0.023542 0.176927 -0.285227 0.185499 -0.263543 13 H -0.000128 0.000251 0.014909 -0.016481 0.010536 -0.008670 14 H 0.000009 0.000029 0.001103 0.008236 -0.000223 -0.000101 15 H 0.000001 0.000001 0.000272 0.000417 0.000050 0.000014 16 H 0.000013 -0.000002 0.003929 0.004065 -0.000005 -0.000030 17 H 0.000615 0.002083 -0.026118 0.002397 -0.001905 0.000775 18 H -0.021023 -0.025600 0.274646 0.075430 0.001391 0.018772 19 C -2.680011 0.044165 1.706614 -1.071808 0.223831 -0.341104 20 C 0.036592 -0.041783 -1.038509 0.544790 0.039571 0.058786 21 C -0.813652 0.009291 0.161648 -0.027752 0.002757 0.014678 22 C -0.394249 -0.017875 0.005699 -0.012925 0.003407 -0.000955 23 C -0.007877 0.001753 0.001831 0.003696 -0.000421 0.000564 24 C -0.298332 -0.009193 0.024441 -0.058156 0.006575 -0.019385 25 C 0.585078 -0.027562 0.030690 -0.091982 0.020960 -0.051330 26 H 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0.412928 0.222731 5.310555 0.075485 24 C -0.732842 1.158096 -1.629367 0.939837 0.075485 8.019854 25 C -0.125814 -0.053573 -0.826271 -0.561094 0.310132 -1.382750 26 H 0.022438 -0.093640 0.025649 -0.004968 0.023880 -0.076092 27 H -0.001829 0.033804 0.002711 0.012893 -0.072725 0.385318 28 H 0.001180 0.003606 0.013662 -0.058593 0.422662 -0.047487 29 H 0.004765 0.013831 -0.031210 0.408094 -0.069637 0.014121 30 H 0.038318 -0.123144 0.504246 -0.114571 0.030033 -0.016923 31 O 0.588256 -0.231807 0.016563 0.080167 -0.005352 0.000342 32 H -0.064658 0.028409 0.010378 -0.001235 0.001384 0.000542 33 H 0.051594 -0.059742 0.005611 0.004157 -0.000255 0.004080 25 26 27 28 29 30 1 C 0.585078 -0.007952 0.004536 -0.000142 0.000472 0.014400 2 N -0.027562 0.001130 0.000012 -0.000001 0.000006 0.000396 3 C 0.030690 0.000369 -0.000054 -0.000003 0.000014 -0.001276 4 C -0.091982 0.000613 0.000046 -0.000001 0.000001 0.001355 5 N 0.020960 -0.000267 -0.000001 0.000000 -0.000000 -0.000059 6 N -0.051330 0.000448 0.000002 -0.000000 0.000000 0.000104 7 C 0.009624 -0.000100 0.000000 0.000000 -0.000000 -0.000060 8 C -0.011475 0.000049 0.000000 -0.000000 0.000000 0.000066 9 C -0.002020 0.000002 0.000000 -0.000000 0.000000 0.000007 10 C 0.000006 0.000000 0.000000 0.000000 -0.000000 0.000000 11 C 0.000086 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C 0.003845 -0.000015 -0.000000 0.000000 -0.000000 -0.000006 13 H 0.000010 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000136 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.001551 0.000001 0.000000 -0.000000 0.000000 0.000011 19 C -0.125814 0.022438 -0.001829 0.001180 0.004765 0.038318 20 C -0.053573 -0.093640 0.033804 0.003606 0.013831 -0.123144 21 C -0.826271 0.025649 0.002711 0.013662 -0.031210 0.504246 22 C -0.561094 -0.004968 0.012893 -0.058593 0.408094 -0.114571 23 C 0.310132 0.023880 -0.072725 0.422662 -0.069637 0.030033 24 C -1.382750 -0.076092 0.385318 -0.047487 0.014121 -0.016923 25 C 8.638141 0.434149 -0.025383 0.003486 -0.001765 0.005878 26 H 0.434149 0.582394 -0.005700 -0.000415 0.000108 -0.000364 27 H -0.025383 -0.005700 0.578208 -0.005519 -0.000371 0.000095 28 H 0.003486 -0.000415 -0.005519 0.577685 -0.005621 -0.000324 29 H -0.001765 0.000108 -0.000371 -0.005621 0.576690 -0.005336 30 H 0.005878 -0.000364 0.000095 -0.000324 -0.005336 0.530341 31 O -0.088365 0.000151 0.000017 0.000007 0.000128 0.007471 32 H -0.007688 0.000042 -0.000009 -0.000000 -0.000000 0.000002 33 H 0.005258 -0.001710 -0.000002 0.000000 -0.000001 -0.000012 31 32 33 1 C -0.111836 0.425690 0.290957 2 N 0.015568 -0.056376 0.000156 3 C 0.176649 -0.029267 0.077143 4 C -0.171764 0.019518 -0.034733 5 N 0.012882 -0.011171 0.012164 6 N -0.025753 0.036391 -0.027549 7 C -0.003304 0.001420 -0.005205 8 C -0.012698 -0.000942 0.000721 9 C -0.001185 -0.000054 0.000256 10 C -0.000052 -0.000009 -0.000001 11 C -0.000187 0.000067 0.000045 12 C 0.000867 0.000463 0.000369 13 H -0.000002 -0.000001 0.000001 14 H 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000026 -0.000000 0.000006 18 H -0.006533 -0.000029 0.000314 19 C 0.588256 -0.064658 0.051594 20 C -0.231807 0.028409 -0.059742 21 C 0.016563 0.010378 0.005611 22 C 0.080167 -0.001235 0.004157 23 C -0.005352 0.001384 -0.000255 24 C 0.000342 0.000542 0.004080 25 C -0.088365 -0.007688 0.005258 26 H 0.000151 0.000042 -0.001710 27 H 0.000017 -0.000009 -0.000002 28 H 0.000007 -0.000000 0.000000 29 H 0.000128 -0.000000 -0.000001 30 H 0.007471 0.000002 -0.000012 31 O 8.189912 0.002378 -0.004039 32 H 0.002378 0.503268 -0.036291 33 H -0.004039 -0.036291 0.546513 Mulliken charges: 1 1 C -0.491302 2 N 0.348186 3 C -0.296334 4 C 0.311721 5 N -0.325134 6 N -0.081366 7 C 0.796858 8 C -0.666345 9 C -0.387036 10 C -0.085690 11 C -0.223314 12 C 0.142233 13 H 0.121578 14 H 0.084426 15 H 0.082727 16 H 0.081515 17 H 0.077692 18 H 0.129228 19 C 0.159560 20 C 1.129813 21 C 0.088645 22 C -0.243051 23 C -0.042290 24 C -0.357836 25 C -0.788586 26 H 0.099801 27 H 0.093951 28 H 0.095817 29 H 0.095711 30 H 0.129352 31 O -0.428503 32 H 0.177779 33 H 0.170196 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143328 2 N 0.348186 3 C -0.167105 4 C 0.311721 5 N -0.325134 6 N -0.081366 7 C 0.796858 8 C -0.588654 9 C -0.305521 10 C -0.002963 11 C -0.138888 12 C 0.263811 19 C 0.159560 20 C 1.129813 21 C 0.217997 22 C -0.147341 23 C 0.053527 24 C -0.263885 25 C -0.688785 31 O -0.428503 APT charges: 1 1 C 0.276435 2 N -0.365480 3 C 0.121798 4 C 0.078789 5 N -0.247591 6 N -0.138146 7 C 0.178148 8 C -0.094817 9 C -0.016612 10 C -0.081387 11 C 0.012803 12 C -0.114161 13 H 0.078622 14 H 0.022883 15 H 0.028139 16 H 0.024647 17 H 0.034209 18 H 0.110721 19 C 1.031331 20 C -0.330818 21 C -0.008488 22 C -0.070224 23 C 0.021383 24 C -0.087244 25 C 0.016899 26 H 0.052934 27 H 0.035753 28 H 0.039216 29 H 0.033493 30 H 0.087611 31 O -0.742063 32 H 0.041021 33 H -0.029804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.287652 2 N -0.365480 3 C 0.232519 4 C 0.078789 5 N -0.247591 6 N -0.138146 7 C 0.178148 8 C -0.060608 9 C 0.008034 10 C -0.053248 11 C 0.035686 12 C -0.035539 19 C 1.031331 20 C -0.330818 21 C 0.079123 22 C -0.036731 23 C 0.060599 24 C -0.051491 25 C 0.069833 31 O -0.742063 Electronic spatial extent (au): = 9081.5630 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1763 Y= -1.4544 Z= 2.9496 Tot= 6.1327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.0292 YY= -118.1773 ZZ= -119.5040 XY= 6.7048 XZ= 1.2178 YZ= 2.2835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2076 YY= -9.9405 ZZ= -11.2671 XY= 6.7048 XZ= 1.2178 YZ= 2.2835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.7773 YYY= -23.5538 ZZZ= -0.5240 XYY= 16.8416 XXY= -15.1027 XXZ= -6.0391 XZZ= 12.1961 YZZ= -0.0888 YYZ= 10.0503 XYZ= 25.4959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9835.9735 YYYY= -1010.7908 ZZZZ= -305.7264 XXXY= -30.5827 XXXZ= 86.7178 YYYX= 27.1007 YYYZ= 18.4234 ZZZX= 2.4287 ZZZY= 9.2774 XXYY= -1956.2694 XXZZ= -2110.0521 YYZZ= -214.8397 XXYZ= 38.8109 YYXZ= -29.3194 ZZXY= -2.9303 N-N= 1.331117181063D+03 E-N=-4.656548865096D+03 KE= 8.537602369232D+02 Exact polarizability: 338.752 13.413 192.417 11.005 -1.121 132.008 Approx polarizability: 446.900 22.736 344.874 25.015 -5.406 226.713 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 --- -2.6301 -0.0008 0.0003 0.0009 1.0782 2.6278 Low frequencies --- 15.5112 20.6712 30.3000 Diagonal vibrational polarizability: 48.9665094 48.8758254 170.5147539 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 -- 15.4921 20.6514 30.2999 Red. masses -- 3.8022 6.3924 5.5383 Frc consts -- 0.0005 0.0016 0.0030 IR Inten -- 0.0687 1.0584 2.5865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.06 -0.00 -0.04 0.13 0.01 0.09 -0.05 2 7 -0.00 0.01 -0.06 0.00 -0.03 0.11 0.00 0.10 0.01 3 6 0.00 0.01 -0.05 -0.02 -0.02 0.07 0.04 0.04 -0.05 4 6 -0.00 0.01 -0.04 0.00 -0.00 0.04 0.00 0.06 0.05 5 7 -0.01 0.00 -0.05 0.03 0.01 0.07 -0.05 0.14 0.17 6 7 -0.01 0.01 -0.06 0.03 -0.01 0.11 -0.05 0.16 0.14 7 6 0.00 0.00 -0.01 -0.00 0.01 -0.02 0.03 0.00 0.02 8 6 0.04 -0.08 -0.20 -0.03 0.00 -0.06 0.07 -0.00 0.04 9 6 0.04 -0.08 -0.17 -0.03 0.01 -0.12 0.10 -0.07 -0.01 10 6 0.00 -0.00 0.05 -0.01 0.02 -0.15 0.08 -0.14 -0.07 11 6 -0.03 0.07 0.23 0.02 0.03 -0.11 0.03 -0.13 -0.08 12 6 -0.04 0.08 0.20 0.02 0.03 -0.05 0.00 -0.06 -0.04 13 1 -0.07 0.14 0.34 0.05 0.03 -0.02 -0.03 -0.06 -0.05 14 1 -0.06 0.13 0.40 0.04 0.05 -0.13 0.01 -0.18 -0.13 15 1 0.01 -0.00 0.08 -0.01 0.03 -0.21 0.10 -0.19 -0.11 16 1 0.07 -0.14 -0.31 -0.06 0.00 -0.15 0.14 -0.07 0.00 17 1 0.07 -0.14 -0.38 -0.05 -0.01 -0.04 0.09 0.05 0.10 18 1 0.01 0.02 -0.03 -0.04 -0.03 0.06 0.08 -0.01 -0.16 19 6 0.00 -0.01 0.00 -0.01 -0.07 0.17 -0.03 0.07 -0.06 20 6 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.03 0.01 -0.03 21 6 0.00 -0.04 0.10 -0.02 -0.04 0.08 -0.08 -0.10 0.11 22 6 0.00 -0.04 0.11 -0.01 0.01 -0.05 -0.08 -0.17 0.15 23 6 -0.00 -0.00 0.04 0.01 0.09 -0.23 -0.03 -0.14 0.04 24 6 -0.00 0.04 -0.04 0.02 0.12 -0.26 0.02 -0.04 -0.11 25 6 -0.00 0.04 -0.06 0.02 0.07 -0.14 0.02 0.04 -0.14 26 1 -0.00 0.07 -0.12 0.03 0.09 -0.17 0.06 0.12 -0.26 27 1 -0.00 0.07 -0.09 0.04 0.18 -0.40 0.06 -0.01 -0.20 28 1 -0.00 -0.00 0.05 0.01 0.13 -0.33 -0.03 -0.20 0.06 29 1 0.00 -0.08 0.18 -0.02 -0.02 -0.02 -0.12 -0.26 0.26 30 1 0.00 -0.07 0.15 -0.03 -0.11 0.21 -0.11 -0.12 0.19 31 8 0.00 -0.03 0.05 -0.02 -0.13 0.30 -0.05 0.10 -0.07 32 1 -0.00 0.01 -0.12 0.01 -0.05 0.13 0.01 0.08 -0.08 33 1 0.00 0.09 -0.06 -0.01 -0.04 0.13 0.07 0.11 -0.06 4 5 6 A A A Frequencies -- 40.4702 57.0902 105.3080 Red. masses -- 5.4342 5.5812 4.7872 Frc consts -- 0.0052 0.0107 0.0313 IR Inten -- 0.7616 7.2989 0.9179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.04 0.01 0.04 -0.18 -0.03 -0.01 0.17 2 7 0.00 0.13 0.06 0.00 0.02 -0.17 -0.01 0.01 0.05 3 6 0.00 0.16 0.15 0.03 -0.03 -0.24 0.00 -0.07 -0.15 4 6 0.02 0.06 0.01 -0.01 0.05 -0.05 0.03 -0.06 -0.21 5 7 0.03 -0.03 -0.17 -0.07 0.15 0.13 0.04 0.02 -0.05 6 7 0.02 0.01 -0.14 -0.06 0.14 0.07 0.02 0.06 0.10 7 6 0.04 0.01 0.00 -0.00 0.02 -0.02 0.03 -0.07 -0.21 8 6 0.10 -0.02 -0.04 0.03 0.03 0.01 0.05 -0.04 -0.13 9 6 0.12 -0.08 -0.05 0.05 -0.00 0.04 0.03 0.02 0.10 10 6 0.09 -0.11 -0.03 0.02 -0.04 0.04 0.00 0.05 0.23 11 6 0.03 -0.08 0.01 -0.01 -0.04 0.01 -0.01 -0.00 0.08 12 6 0.01 -0.02 0.02 -0.03 -0.01 -0.02 0.01 -0.06 -0.15 13 1 -0.04 -0.00 0.05 -0.06 -0.02 -0.05 -0.00 -0.08 -0.22 14 1 0.00 -0.11 0.02 -0.03 -0.07 0.01 -0.03 0.01 0.16 15 1 0.10 -0.16 -0.05 0.03 -0.06 0.07 -0.02 0.11 0.43 16 1 0.17 -0.10 -0.09 0.08 0.00 0.08 0.04 0.06 0.19 17 1 0.13 0.00 -0.07 0.05 0.06 0.03 0.07 -0.05 -0.19 18 1 -0.01 0.25 0.32 0.09 -0.13 -0.43 -0.02 -0.11 -0.22 19 6 -0.05 0.06 0.09 0.00 -0.08 0.05 -0.02 0.05 0.08 20 6 -0.05 0.00 0.04 0.00 -0.05 0.03 -0.02 0.02 0.07 21 6 -0.11 0.03 -0.09 0.03 0.02 -0.07 -0.06 0.00 0.05 22 6 -0.11 -0.02 -0.15 0.03 0.06 -0.10 -0.06 -0.02 -0.02 23 6 -0.05 -0.10 -0.08 0.01 0.03 -0.01 -0.02 -0.03 -0.06 24 6 0.01 -0.13 0.05 -0.02 -0.04 0.10 0.03 -0.01 -0.04 25 6 0.01 -0.08 0.11 -0.02 -0.07 0.11 0.02 0.01 0.03 26 1 0.05 -0.10 0.21 -0.04 -0.13 0.20 0.05 0.02 0.05 27 1 0.06 -0.19 0.11 -0.04 -0.07 0.17 0.06 -0.02 -0.07 28 1 -0.05 -0.14 -0.13 0.01 0.05 -0.03 -0.02 -0.04 -0.12 29 1 -0.15 0.00 -0.26 0.05 0.12 -0.19 -0.10 -0.04 -0.03 30 1 -0.15 0.09 -0.14 0.04 0.04 -0.12 -0.10 0.01 0.07 31 8 -0.10 0.06 0.16 0.01 -0.18 0.24 -0.02 0.09 -0.00 32 1 0.03 0.09 -0.02 0.03 -0.03 -0.35 -0.00 0.04 0.32 33 1 0.02 0.19 0.04 0.01 0.24 -0.18 -0.12 -0.16 0.18 7 8 9 A A A Frequencies -- 124.7156 149.8832 159.8293 Red. masses -- 5.0558 5.4391 4.6250 Frc consts -- 0.0463 0.0720 0.0696 IR Inten -- 1.8524 0.7466 3.9821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.07 -0.02 0.01 -0.01 0.05 0.09 -0.11 2 7 0.01 -0.02 0.03 -0.02 -0.02 -0.09 0.05 0.06 0.01 3 6 -0.06 0.06 0.02 -0.04 0.01 -0.04 0.12 -0.02 0.01 4 6 -0.00 0.14 -0.02 -0.06 0.04 0.01 0.09 -0.10 0.03 5 7 0.09 0.10 -0.04 -0.05 0.03 -0.01 -0.01 -0.07 0.03 6 7 0.11 0.01 -0.01 -0.03 -0.00 -0.06 -0.03 0.02 0.02 7 6 0.01 0.13 -0.02 -0.07 0.05 0.05 0.10 -0.11 0.02 8 6 0.12 0.11 -0.01 -0.04 0.04 0.04 0.02 -0.09 0.01 9 6 0.17 -0.00 0.02 -0.02 -0.02 -0.01 -0.03 0.02 -0.01 10 6 0.10 -0.09 0.03 -0.04 -0.06 -0.05 0.04 0.11 -0.01 11 6 -0.01 -0.07 0.02 -0.07 -0.04 -0.01 0.14 0.09 -0.01 12 6 -0.05 0.04 -0.01 -0.09 0.02 0.04 0.17 -0.03 0.00 13 1 -0.14 0.06 -0.02 -0.12 0.03 0.06 0.26 -0.04 0.01 14 1 -0.07 -0.14 0.03 -0.08 -0.06 -0.02 0.19 0.15 -0.02 15 1 0.13 -0.17 0.05 -0.02 -0.11 -0.10 0.01 0.19 -0.01 16 1 0.26 -0.02 0.03 0.01 -0.03 -0.03 -0.12 0.03 -0.01 17 1 0.18 0.17 -0.02 -0.03 0.06 0.06 -0.03 -0.15 0.02 18 1 -0.14 0.06 0.05 -0.04 0.01 -0.05 0.20 -0.02 -0.01 19 6 -0.06 -0.14 -0.03 0.05 0.01 0.07 -0.06 -0.02 -0.01 20 6 -0.06 -0.12 0.01 0.05 -0.08 0.26 -0.08 -0.10 0.09 21 6 0.02 -0.07 0.03 0.01 -0.08 0.20 -0.05 -0.07 0.09 22 6 0.03 0.05 0.03 0.02 -0.02 -0.05 -0.04 0.04 0.00 23 6 -0.06 0.13 -0.01 0.09 0.05 -0.23 -0.09 0.12 -0.08 24 6 -0.15 0.08 -0.01 0.12 -0.01 -0.07 -0.13 0.05 -0.01 25 6 -0.15 -0.06 0.01 0.11 -0.08 0.20 -0.13 -0.07 0.09 26 1 -0.22 -0.10 0.00 0.14 -0.10 0.28 -0.17 -0.11 0.12 27 1 -0.22 0.13 -0.03 0.17 0.02 -0.17 -0.17 0.09 -0.05 28 1 -0.06 0.24 -0.03 0.10 0.13 -0.49 -0.08 0.22 -0.19 29 1 0.10 0.10 0.04 -0.02 0.00 -0.13 0.00 0.08 -0.03 30 1 0.09 -0.13 0.04 -0.03 -0.09 0.27 -0.02 -0.11 0.11 31 8 -0.06 -0.09 -0.13 0.09 0.11 -0.15 -0.11 0.05 -0.08 32 1 0.07 -0.15 0.19 -0.01 0.00 -0.04 0.04 0.00 -0.32 33 1 -0.05 -0.30 0.08 -0.09 0.08 -0.00 0.15 0.27 -0.13 10 11 12 A A A Frequencies -- 225.8815 294.7579 325.6605 Red. masses -- 4.4557 5.4631 3.4058 Frc consts -- 0.1339 0.2797 0.2128 IR Inten -- 0.4181 8.3732 1.3211 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.11 -0.03 -0.07 -0.14 -0.09 -0.09 0.11 2 7 -0.03 0.10 0.15 -0.02 -0.12 -0.03 -0.05 0.09 -0.12 3 6 -0.05 0.13 0.20 -0.06 -0.02 0.12 -0.01 0.12 0.02 4 6 -0.04 0.05 0.06 -0.03 0.05 0.14 -0.04 0.05 0.08 5 7 -0.03 0.03 0.03 -0.00 0.01 0.10 -0.12 0.06 0.02 6 7 -0.04 0.06 0.06 0.02 -0.10 -0.01 -0.11 0.09 -0.11 7 6 -0.04 -0.03 -0.11 0.01 0.04 -0.02 0.04 -0.08 0.05 8 6 -0.04 -0.05 -0.16 0.08 0.00 -0.10 0.02 -0.11 -0.01 9 6 -0.05 -0.01 -0.01 0.09 0.02 -0.02 -0.01 -0.02 -0.01 10 6 -0.08 0.02 0.14 0.07 0.06 0.10 0.03 0.07 0.04 11 6 -0.07 -0.03 -0.01 0.05 0.02 -0.03 0.10 0.03 -0.02 12 6 -0.06 -0.07 -0.15 0.04 0.01 -0.11 0.11 -0.06 -0.02 13 1 -0.08 -0.09 -0.21 0.05 -0.01 -0.16 0.20 -0.08 -0.03 14 1 -0.08 -0.03 0.02 0.03 -0.01 -0.04 0.13 0.07 -0.05 15 1 -0.10 0.08 0.32 0.06 0.10 0.23 0.00 0.14 0.08 16 1 -0.03 -0.00 0.03 0.10 0.01 -0.03 -0.09 -0.02 -0.04 17 1 -0.02 -0.07 -0.23 0.12 0.01 -0.18 0.00 -0.16 -0.04 18 1 -0.07 0.17 0.29 -0.09 -0.02 0.15 0.04 0.16 0.06 19 6 0.02 -0.05 -0.05 0.01 -0.02 -0.03 -0.02 -0.04 -0.00 20 6 0.05 -0.08 -0.02 -0.04 0.15 0.08 0.00 -0.01 -0.01 21 6 0.11 -0.06 -0.00 -0.16 0.11 0.05 0.02 -0.00 0.00 22 6 0.12 0.00 0.01 -0.19 -0.01 -0.02 0.03 -0.00 0.00 23 6 0.09 0.03 -0.00 -0.11 -0.05 -0.04 0.03 -0.00 -0.00 24 6 0.03 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 -0.00 25 6 0.03 -0.07 -0.01 0.00 0.13 0.07 0.02 -0.01 -0.01 26 1 0.00 -0.09 -0.00 0.07 0.16 0.09 0.02 -0.01 -0.01 27 1 -0.02 0.02 0.01 0.11 -0.05 -0.02 0.01 -0.01 -0.00 28 1 0.09 0.08 -0.01 -0.11 -0.13 -0.08 0.03 -0.00 0.00 29 1 0.16 0.02 0.01 -0.26 -0.04 -0.04 0.02 -0.01 0.00 30 1 0.17 -0.09 -0.01 -0.28 0.18 0.08 0.04 -0.01 0.00 31 8 0.01 -0.05 -0.03 0.20 -0.13 -0.07 0.04 -0.07 -0.02 32 1 0.01 -0.02 -0.34 -0.08 -0.11 -0.31 0.09 -0.01 0.52 33 1 0.25 0.24 -0.14 0.08 0.11 -0.16 -0.34 -0.47 0.15 13 14 15 A A A Frequencies -- 343.6251 362.4207 409.3834 Red. masses -- 7.8042 6.7933 2.8599 Frc consts -- 0.5429 0.5257 0.2824 IR Inten -- 3.3278 0.9420 0.0312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 -0.15 0.02 -0.05 0.00 0.00 -0.01 2 7 0.04 -0.23 -0.24 -0.20 -0.04 0.12 0.00 -0.00 0.00 3 6 -0.01 -0.09 0.03 -0.17 -0.10 0.02 0.00 -0.00 0.00 4 6 -0.04 0.07 0.24 -0.10 -0.09 -0.08 0.00 -0.00 0.00 5 7 -0.01 0.02 0.19 -0.17 -0.11 -0.05 0.00 -0.01 0.00 6 7 0.05 -0.18 -0.13 -0.21 -0.06 0.08 0.00 -0.00 0.00 7 6 -0.02 0.07 0.04 -0.01 0.03 -0.05 -0.00 0.00 -0.00 8 6 0.04 0.00 -0.14 0.15 0.07 0.03 0.00 0.00 -0.01 9 6 0.06 -0.00 -0.05 0.20 0.05 0.04 0.00 0.00 0.00 10 6 0.02 0.05 0.14 0.24 0.05 -0.05 -0.00 -0.00 0.00 11 6 0.00 -0.02 -0.06 0.12 0.10 -0.01 -0.00 -0.00 -0.00 12 6 -0.01 -0.00 -0.14 0.07 0.14 0.00 -0.00 0.00 0.00 13 1 -0.01 -0.04 -0.24 0.13 0.15 0.06 -0.01 0.01 0.00 14 1 -0.02 -0.07 -0.11 0.06 0.04 0.03 -0.00 -0.01 -0.01 15 1 0.00 0.10 0.33 0.25 0.00 -0.10 0.00 -0.00 0.00 16 1 0.09 -0.03 -0.10 0.17 0.07 0.06 0.00 0.00 0.01 17 1 0.09 -0.01 -0.26 0.22 0.17 0.03 0.00 0.00 -0.01 18 1 -0.02 -0.11 -0.01 -0.22 -0.11 0.03 0.00 -0.00 0.00 19 6 0.01 0.10 0.07 -0.07 0.00 -0.01 0.00 0.03 -0.05 20 6 0.02 -0.07 -0.03 0.01 -0.02 -0.01 0.00 0.02 -0.04 21 6 0.06 -0.05 -0.04 0.09 -0.00 0.01 -0.01 -0.11 0.20 22 6 0.08 0.01 0.01 0.10 0.01 0.01 0.01 0.08 -0.15 23 6 0.04 0.02 0.03 0.13 0.00 0.00 0.00 0.02 -0.04 24 6 -0.01 0.01 -0.01 0.08 -0.03 -0.01 -0.01 -0.10 0.20 25 6 -0.00 -0.06 -0.04 0.06 -0.04 -0.01 0.01 0.08 -0.15 26 1 -0.05 -0.08 -0.06 0.08 -0.03 -0.01 0.02 0.19 -0.36 27 1 -0.06 0.04 -0.00 0.04 -0.01 0.00 -0.02 -0.22 0.42 28 1 0.04 0.05 0.06 0.13 0.01 0.00 0.00 0.05 -0.10 29 1 0.12 0.03 0.02 0.09 0.00 0.00 0.02 0.17 -0.33 30 1 0.12 -0.08 -0.06 0.14 -0.03 -0.01 -0.02 -0.24 0.46 31 8 -0.24 0.25 0.10 -0.09 0.01 -0.00 -0.00 -0.00 0.02 32 1 -0.12 0.13 0.09 -0.27 0.01 -0.21 -0.02 0.04 0.08 33 1 -0.22 0.10 0.07 -0.02 0.18 -0.07 0.00 -0.10 -0.01 16 17 18 A A A Frequencies -- 411.1201 423.7293 454.0682 Red. masses -- 2.8658 3.2942 6.8671 Frc consts -- 0.2854 0.3485 0.8342 IR Inten -- 0.0143 0.3833 0.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.13 0.11 2 7 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.06 -0.01 3 6 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.08 -0.03 0.02 4 6 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.11 0.04 5 7 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.11 -0.14 0.03 6 7 0.00 0.00 0.00 0.00 0.01 -0.01 -0.14 0.02 -0.01 7 6 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.05 0.08 -0.02 8 6 0.02 -0.08 -0.18 -0.00 -0.02 0.01 0.02 0.09 -0.04 9 6 -0.03 0.08 0.19 -0.01 -0.00 0.00 0.07 0.03 -0.01 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 0.02 11 6 0.02 -0.08 -0.19 0.01 0.00 0.00 -0.04 0.01 -0.01 12 6 -0.03 0.07 0.19 0.01 -0.01 0.01 -0.06 0.08 -0.05 13 1 -0.05 0.16 0.41 0.02 -0.01 0.01 -0.10 0.09 -0.06 14 1 0.05 -0.17 -0.43 0.02 0.01 -0.00 -0.10 -0.06 -0.01 15 1 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.06 -0.05 0.05 16 1 -0.06 0.16 0.41 -0.02 -0.00 0.00 0.12 0.02 -0.01 17 1 0.05 -0.17 -0.44 -0.01 -0.03 0.01 0.09 0.16 -0.07 18 1 -0.01 0.01 0.02 -0.02 0.01 -0.02 0.21 0.01 0.04 19 6 0.00 0.00 0.00 -0.02 -0.11 0.18 0.19 0.10 0.09 20 6 0.00 -0.00 -0.00 -0.01 -0.10 0.21 0.06 -0.13 -0.02 21 6 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 -0.17 -0.10 22 6 -0.00 -0.00 0.00 0.01 0.08 -0.15 -0.01 -0.06 -0.06 23 6 -0.00 0.00 -0.00 0.00 -0.09 0.18 -0.17 0.01 0.04 24 6 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.17 0.02 -0.02 25 6 -0.00 -0.00 0.00 0.01 0.07 -0.13 -0.13 -0.07 -0.06 26 1 -0.00 -0.00 0.01 0.03 0.20 -0.37 -0.28 -0.13 -0.14 27 1 -0.00 0.00 -0.01 0.02 0.08 -0.16 -0.19 0.05 -0.04 28 1 -0.00 0.00 -0.00 -0.01 -0.21 0.39 -0.17 0.07 0.11 29 1 -0.00 -0.00 0.01 0.02 0.20 -0.37 0.13 0.03 -0.05 30 1 -0.00 0.00 -0.01 0.01 0.08 -0.13 -0.00 -0.15 -0.12 31 8 0.00 0.00 0.00 -0.00 0.03 -0.08 0.34 0.05 0.03 32 1 0.00 0.00 0.00 0.03 -0.14 -0.27 -0.00 0.19 0.22 33 1 -0.00 -0.00 0.00 0.01 0.31 0.02 -0.12 0.06 0.13 19 20 21 A A A Frequencies -- 483.3102 517.6888 582.2131 Red. masses -- 4.7600 3.4214 2.7155 Frc consts -- 0.6551 0.5402 0.5423 IR Inten -- 7.8154 7.5631 11.8043 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.11 2 7 0.06 0.12 -0.02 -0.03 0.03 0.09 0.01 0.02 -0.01 3 6 0.22 -0.04 0.01 -0.02 -0.05 -0.11 0.03 0.01 -0.02 4 6 0.09 -0.16 0.08 -0.01 0.02 -0.05 0.01 -0.00 0.03 5 7 -0.06 -0.19 0.05 0.02 -0.01 -0.11 -0.02 -0.01 0.02 6 7 -0.10 0.04 -0.03 0.01 0.02 0.04 -0.02 0.01 -0.05 7 6 -0.03 0.12 0.02 -0.03 0.10 0.29 0.00 -0.00 -0.02 8 6 -0.01 0.13 -0.06 -0.00 -0.02 0.03 0.00 0.01 -0.01 9 6 0.05 0.03 -0.04 0.01 -0.06 -0.12 0.00 0.01 0.01 10 6 -0.02 -0.02 0.05 -0.02 0.08 0.18 -0.00 -0.01 -0.01 11 6 -0.08 -0.03 -0.03 0.03 -0.05 -0.12 -0.01 0.00 0.01 12 6 -0.09 0.08 -0.05 0.01 -0.01 0.02 -0.00 0.00 -0.01 13 1 -0.18 0.07 -0.12 0.07 -0.12 -0.26 -0.01 0.01 0.01 14 1 -0.12 -0.11 -0.07 0.08 -0.16 -0.44 -0.01 0.01 0.03 15 1 0.00 -0.07 0.11 -0.03 0.12 0.25 -0.00 -0.01 -0.00 16 1 0.15 -0.00 -0.07 0.03 -0.18 -0.45 0.00 0.02 0.04 17 1 0.06 0.17 -0.13 0.03 -0.14 -0.26 -0.00 0.02 0.02 18 1 0.47 0.01 -0.01 -0.07 -0.09 -0.17 0.07 -0.00 -0.05 19 6 -0.09 -0.09 -0.05 -0.01 0.00 0.01 -0.04 -0.13 0.22 20 6 -0.04 0.03 0.06 -0.00 0.00 -0.02 -0.01 0.08 -0.14 21 6 -0.01 0.09 0.04 0.00 -0.01 -0.00 0.01 0.03 -0.03 22 6 -0.01 0.04 0.00 0.01 -0.00 0.00 0.00 -0.03 0.07 23 6 0.07 -0.03 0.02 0.00 0.01 -0.01 0.03 0.05 -0.09 24 6 0.07 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.05 0.07 25 6 0.05 0.04 0.02 -0.00 -0.01 -0.01 -0.00 0.02 -0.06 26 1 0.14 0.09 0.02 -0.01 -0.01 0.00 0.01 -0.06 0.10 27 1 0.08 0.01 -0.06 -0.01 -0.01 0.02 -0.03 -0.17 0.30 28 1 0.06 -0.08 0.02 0.00 0.01 -0.01 0.03 0.05 -0.08 29 1 -0.08 0.03 -0.05 0.01 -0.01 0.02 -0.02 -0.16 0.29 30 1 -0.01 0.10 0.01 0.01 -0.02 0.01 0.01 -0.08 0.16 31 8 -0.13 -0.08 -0.04 0.03 -0.01 -0.01 0.02 0.00 -0.09 32 1 0.24 -0.06 0.22 -0.04 -0.01 -0.09 0.09 -0.25 -0.40 33 1 -0.02 -0.31 0.02 0.08 0.11 0.00 -0.02 0.56 0.11 22 23 24 A A A Frequencies -- 632.7883 635.7932 652.6275 Red. masses -- 6.4187 6.4122 4.6678 Frc consts -- 1.5143 1.5272 1.1714 IR Inten -- 0.0740 0.1791 17.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.02 0.00 -0.00 -0.11 0.13 0.05 2 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 0.08 0.16 3 6 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.04 -0.09 -0.10 4 6 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.14 5 7 -0.01 -0.00 -0.00 0.01 0.02 -0.00 0.04 0.03 0.04 6 7 -0.01 0.01 0.00 0.01 0.01 0.01 0.07 -0.10 -0.15 7 6 -0.01 -0.01 0.00 -0.05 0.12 -0.05 0.05 0.01 -0.02 8 6 0.01 -0.01 0.01 -0.29 0.09 -0.07 -0.00 0.02 -0.05 9 6 0.01 0.00 -0.00 -0.16 -0.30 0.10 -0.01 0.04 -0.00 10 6 0.01 0.01 -0.00 0.05 -0.12 0.06 -0.05 -0.03 -0.03 11 6 -0.01 0.01 -0.01 0.32 -0.12 0.09 0.02 -0.03 0.02 12 6 -0.01 -0.00 0.00 0.15 0.27 -0.09 0.03 -0.04 -0.00 13 1 0.01 -0.01 -0.00 0.00 0.28 -0.12 -0.04 0.01 0.10 14 1 -0.02 0.01 -0.01 0.20 -0.25 0.12 0.03 0.07 0.15 15 1 0.02 -0.00 0.00 -0.09 0.24 -0.12 -0.06 0.02 0.08 16 1 -0.01 0.00 -0.01 0.00 -0.32 0.12 0.02 0.10 0.18 17 1 0.02 -0.01 0.00 -0.17 0.22 -0.12 -0.06 0.05 0.13 18 1 -0.02 0.01 0.01 -0.02 0.03 0.05 0.15 -0.30 -0.53 19 6 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.12 0.09 -0.05 20 6 0.03 -0.12 -0.07 -0.01 -0.01 -0.00 -0.15 -0.03 -0.00 21 6 -0.24 -0.19 -0.12 -0.01 -0.01 -0.00 -0.03 0.04 0.04 22 6 -0.26 0.20 0.10 -0.01 0.01 0.01 -0.01 0.11 0.04 23 6 -0.02 0.13 0.06 0.01 0.01 0.00 0.15 -0.00 0.04 24 6 0.26 0.22 0.13 0.01 0.00 0.00 0.00 -0.07 -0.06 25 6 0.24 -0.17 -0.08 0.01 -0.01 -0.01 -0.02 -0.15 -0.05 26 1 0.06 -0.25 -0.13 0.00 -0.02 -0.01 0.06 -0.09 -0.08 27 1 0.13 0.28 0.17 -0.00 0.01 0.01 -0.15 0.05 -0.09 28 1 -0.03 -0.24 -0.14 0.01 -0.01 -0.00 0.15 -0.00 0.01 29 1 -0.09 0.27 0.16 -0.01 0.01 0.01 -0.10 0.10 -0.06 30 1 -0.12 -0.26 -0.14 0.00 -0.01 -0.01 0.12 -0.02 -0.04 31 8 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.11 -0.08 -0.01 32 1 0.06 -0.05 -0.02 -0.01 0.00 -0.00 -0.16 0.16 0.07 33 1 0.04 -0.02 -0.01 -0.03 0.01 -0.00 -0.01 0.07 0.04 25 26 27 A A A Frequencies -- 661.5511 698.9448 701.9716 Red. masses -- 4.0313 5.0748 1.7736 Frc consts -- 1.0395 1.4607 0.5149 IR Inten -- 15.3790 13.2277 37.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.01 0.07 0.05 0.03 -0.00 -0.00 0.00 2 7 0.00 0.09 0.19 0.07 0.01 -0.04 -0.00 -0.00 0.00 3 6 -0.02 -0.03 -0.13 0.01 0.04 -0.02 -0.00 -0.00 0.00 4 6 -0.09 0.07 0.12 -0.06 -0.05 -0.04 0.00 0.00 0.00 5 7 -0.05 0.01 0.01 0.05 0.01 0.05 -0.00 -0.00 -0.00 6 7 -0.02 -0.06 -0.16 0.08 0.00 0.00 -0.01 0.00 -0.00 7 6 -0.08 -0.04 -0.02 -0.21 -0.07 0.04 0.01 0.00 -0.00 8 6 0.00 -0.08 -0.01 0.01 -0.19 0.07 -0.00 0.01 -0.00 9 6 0.01 -0.07 0.03 0.01 -0.16 0.12 -0.00 0.01 -0.00 10 6 0.09 0.02 -0.03 0.22 0.08 -0.02 -0.01 -0.00 0.00 11 6 -0.01 0.05 -0.02 -0.12 0.17 -0.03 0.01 -0.01 0.00 12 6 -0.02 0.05 -0.04 -0.12 0.12 -0.09 0.01 -0.01 0.00 13 1 0.04 0.08 0.09 0.11 0.03 -0.23 -0.00 -0.01 0.00 14 1 -0.09 0.04 0.14 -0.28 -0.09 -0.12 0.02 0.00 0.00 15 1 0.07 0.09 0.09 0.25 -0.03 -0.25 -0.01 -0.00 -0.00 16 1 -0.10 0.01 0.19 -0.24 -0.19 -0.10 0.01 0.01 -0.00 17 1 0.03 0.05 0.15 0.17 -0.13 -0.19 -0.01 0.00 -0.00 18 1 0.02 -0.28 -0.60 0.04 0.16 0.18 -0.00 -0.00 -0.00 19 6 0.08 -0.06 -0.03 -0.03 0.03 -0.00 0.00 -0.00 0.00 20 6 0.11 0.01 0.01 -0.10 0.01 -0.02 0.01 0.05 -0.09 21 6 0.02 -0.04 -0.02 -0.03 0.07 0.05 -0.00 -0.04 0.07 22 6 0.00 -0.07 -0.04 -0.02 0.09 0.02 0.01 0.06 -0.13 23 6 -0.12 -0.01 -0.01 0.11 -0.01 0.02 -0.01 -0.03 0.06 24 6 0.00 0.07 0.03 -0.03 -0.07 -0.06 0.01 0.07 -0.12 25 6 0.02 0.11 0.06 -0.03 -0.09 -0.03 -0.00 -0.03 0.07 26 1 -0.03 0.08 0.05 0.05 -0.08 0.04 -0.03 -0.25 0.47 27 1 0.13 0.00 0.00 -0.14 -0.02 -0.02 0.00 -0.08 0.16 28 1 -0.12 -0.01 -0.00 0.10 -0.03 0.07 -0.03 -0.28 0.52 29 1 0.08 -0.03 -0.02 -0.13 0.03 0.00 -0.00 -0.07 0.13 30 1 -0.09 0.02 0.01 0.06 -0.00 0.07 -0.03 -0.23 0.43 31 8 -0.08 0.02 0.01 0.05 -0.02 -0.01 -0.00 0.00 -0.00 32 1 0.16 -0.08 -0.01 0.10 0.05 0.05 0.00 -0.02 -0.02 33 1 0.27 -0.09 -0.01 0.06 0.02 0.03 -0.01 0.02 0.00 28 29 30 A A A Frequencies -- 704.1371 721.9379 770.2753 Red. masses -- 1.8529 5.1637 1.6421 Frc consts -- 0.5413 1.5857 0.5741 IR Inten -- 38.7929 0.5449 16.3835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 0.01 0.05 2 7 0.01 -0.01 -0.04 -0.02 0.05 0.11 0.01 -0.00 -0.00 3 6 -0.00 0.02 0.03 -0.00 -0.01 -0.02 0.01 -0.03 -0.06 4 6 -0.01 0.00 0.02 0.04 -0.13 -0.25 0.00 -0.01 -0.01 5 7 0.02 -0.02 -0.03 -0.07 0.15 0.29 -0.00 0.01 0.01 6 7 0.01 0.02 0.04 0.02 -0.12 -0.23 -0.01 0.01 -0.00 7 6 -0.02 -0.04 -0.08 0.03 -0.03 -0.10 -0.01 0.03 0.08 8 6 -0.01 -0.01 0.07 -0.01 0.06 0.10 0.01 -0.01 -0.04 9 6 0.02 -0.08 -0.12 0.01 -0.01 -0.08 0.00 -0.00 -0.00 10 6 0.02 0.04 0.06 -0.03 0.04 0.11 0.01 -0.02 -0.06 11 6 -0.00 -0.03 -0.14 0.02 -0.04 -0.07 -0.00 0.00 -0.00 12 6 -0.03 0.05 0.06 -0.01 0.03 0.10 0.00 -0.02 -0.04 13 1 -0.05 0.19 0.42 -0.02 0.02 0.06 -0.00 0.01 0.03 14 1 -0.06 0.05 0.14 0.06 -0.12 -0.30 -0.03 0.10 0.25 15 1 -0.04 0.23 0.55 -0.01 -0.01 -0.01 -0.03 0.10 0.26 16 1 -0.06 0.05 0.18 0.07 -0.10 -0.30 -0.03 0.10 0.26 17 1 -0.04 0.18 0.49 -0.01 0.03 0.04 -0.00 0.01 0.03 18 1 0.04 -0.02 -0.06 -0.13 0.29 0.57 -0.08 0.21 0.40 19 6 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 20 6 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.06 -0.11 21 6 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 0.05 22 6 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.02 23 6 0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.04 0.07 24 6 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 25 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 0.08 26 1 0.01 -0.02 0.01 0.00 0.01 -0.01 0.01 0.07 -0.10 27 1 -0.03 -0.01 0.00 0.02 0.02 -0.02 0.04 0.21 -0.39 28 1 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.14 -0.27 29 1 -0.02 0.00 0.01 0.01 0.01 -0.02 0.03 0.17 -0.33 30 1 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.02 31 8 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 32 1 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.05 -0.10 33 1 -0.02 -0.00 0.00 0.07 0.02 0.01 0.02 0.16 0.04 31 32 33 A A A Frequencies -- 771.7141 775.1229 809.0256 Red. masses -- 1.6834 4.5833 2.3368 Frc consts -- 0.5907 1.6224 0.9012 IR Inten -- 71.9269 24.8639 1.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.03 0.29 -0.13 0.00 0.02 0.05 0.03 2 7 0.00 0.00 0.03 0.08 -0.06 0.02 0.01 -0.00 0.01 3 6 -0.00 -0.03 -0.07 -0.08 0.04 -0.01 0.02 -0.09 -0.17 4 6 -0.00 -0.01 -0.03 -0.06 0.03 -0.01 -0.04 0.10 0.17 5 7 -0.02 0.01 0.01 -0.13 -0.01 -0.04 0.01 -0.03 -0.06 6 7 -0.01 -0.01 -0.01 -0.13 0.00 -0.01 -0.02 0.02 0.04 7 6 -0.01 0.04 0.10 0.03 -0.00 -0.03 0.02 -0.05 -0.13 8 6 0.01 -0.01 -0.05 -0.00 0.06 -0.01 -0.01 0.02 0.04 9 6 0.00 0.01 -0.01 0.01 0.06 -0.02 -0.00 0.00 0.01 10 6 0.00 -0.03 -0.07 -0.05 -0.01 0.02 -0.01 0.03 0.06 11 6 0.01 -0.01 0.00 0.06 -0.04 0.02 0.01 -0.01 -0.00 12 6 0.01 -0.02 -0.04 0.04 -0.03 0.03 0.00 0.00 0.02 13 1 -0.00 0.01 0.03 -0.00 -0.03 0.02 -0.02 0.05 0.13 14 1 -0.02 0.12 0.30 0.13 -0.01 -0.07 0.03 -0.07 -0.17 15 1 -0.05 0.12 0.31 -0.04 -0.04 -0.09 0.03 -0.11 -0.28 16 1 -0.03 0.13 0.31 0.10 0.02 -0.10 0.04 -0.11 -0.28 17 1 -0.01 0.02 0.03 -0.03 0.02 -0.03 -0.00 0.00 0.01 18 1 -0.14 0.21 0.43 -0.30 -0.08 -0.13 -0.19 0.34 0.69 19 6 0.02 0.01 -0.01 0.13 -0.00 0.03 -0.01 -0.01 -0.02 20 6 -0.02 -0.05 0.09 -0.07 0.03 -0.05 0.00 -0.01 0.01 21 6 -0.01 0.04 -0.04 -0.05 0.11 0.08 0.00 -0.00 -0.00 22 6 -0.01 0.01 0.02 -0.07 0.13 0.06 0.00 -0.01 -0.00 23 6 0.02 0.03 -0.06 0.12 -0.02 0.04 -0.01 0.00 -0.01 24 6 -0.01 -0.02 -0.01 -0.07 -0.12 -0.07 0.01 0.01 0.00 25 6 -0.01 0.02 -0.07 -0.05 -0.11 -0.03 0.00 0.01 0.00 26 1 0.00 -0.06 0.09 0.06 -0.03 -0.07 0.01 0.01 0.01 27 1 -0.05 -0.18 0.33 -0.23 0.06 -0.20 0.02 -0.02 0.04 28 1 0.01 -0.12 0.24 0.12 0.06 -0.12 -0.01 -0.02 0.03 29 1 -0.05 -0.14 0.28 -0.24 0.12 -0.13 0.01 -0.02 0.03 30 1 0.00 0.00 0.02 0.02 0.09 0.04 -0.00 0.00 -0.00 31 8 0.00 0.01 0.01 0.02 0.09 0.04 -0.01 -0.03 -0.01 32 1 0.03 0.04 0.08 0.33 -0.16 -0.03 -0.00 0.06 0.02 33 1 0.06 -0.13 -0.03 0.36 -0.12 -0.01 0.05 0.04 0.03 34 35 36 A A A Frequencies -- 836.5706 851.7998 858.6036 Red. masses -- 5.4073 1.2566 1.2520 Frc consts -- 2.2296 0.5372 0.5438 IR Inten -- 10.7903 0.0180 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.36 0.23 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 7 0.10 -0.09 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.09 0.05 0.06 0.00 -0.00 -0.01 0.00 0.00 0.00 4 6 -0.05 0.01 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.07 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.08 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.01 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.02 -0.01 0.01 -0.03 -0.09 -0.00 0.00 0.00 9 6 0.01 0.02 -0.02 0.01 -0.02 -0.06 -0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 0.03 -0.02 0.01 -0.01 0.03 0.07 -0.00 0.00 -0.00 12 6 0.02 -0.02 0.01 -0.01 0.02 0.06 -0.00 0.00 -0.00 13 1 0.02 -0.04 -0.04 0.06 -0.16 -0.41 -0.00 0.00 0.00 14 1 0.06 0.02 0.03 0.06 -0.19 -0.48 -0.00 0.00 0.00 15 1 -0.03 0.03 0.07 0.01 -0.04 -0.10 0.00 0.00 0.00 16 1 0.03 0.05 0.06 -0.05 0.16 0.40 -0.00 -0.00 -0.00 17 1 -0.01 0.01 -0.01 -0.06 0.20 0.52 0.00 -0.00 -0.00 18 1 -0.28 -0.20 -0.28 -0.01 0.04 0.07 0.00 -0.00 -0.00 19 6 -0.05 -0.09 -0.13 0.00 -0.00 -0.00 0.00 0.00 -0.01 20 6 -0.01 -0.03 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.01 21 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 22 6 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.04 -0.07 23 6 -0.03 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.02 24 6 0.04 0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.06 25 6 0.02 0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.04 0.07 26 1 0.05 0.07 0.03 -0.00 0.00 -0.00 0.03 0.25 -0.48 27 1 0.11 -0.04 0.09 -0.00 0.00 -0.00 0.02 0.20 -0.37 28 1 -0.03 -0.09 0.06 0.00 -0.00 0.00 -0.01 -0.05 0.10 29 1 0.01 -0.04 0.05 -0.00 -0.00 0.00 -0.02 -0.26 0.49 30 1 -0.00 0.04 -0.03 -0.00 -0.00 0.00 -0.02 -0.20 0.38 31 8 -0.05 -0.19 -0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.08 0.41 0.24 -0.00 -0.00 -0.00 -0.01 0.00 0.00 33 1 0.09 0.23 0.24 0.00 -0.00 -0.00 0.01 0.00 -0.00 37 38 39 A A A Frequencies -- 930.3099 936.7452 973.0902 Red. masses -- 1.4686 1.5581 2.6800 Frc consts -- 0.7489 0.8055 1.4952 IR Inten -- 2.5382 2.8445 3.4650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 0.06 -0.08 0.02 0.08 -0.13 2 7 0.00 0.00 0.00 -0.01 0.03 0.00 -0.03 0.10 -0.02 3 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.06 0.05 -0.05 4 6 -0.01 0.02 0.04 -0.01 0.00 0.00 -0.08 -0.01 -0.00 5 7 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.03 -0.06 0.04 6 7 -0.00 0.00 -0.00 0.02 -0.05 0.03 0.08 -0.11 0.07 7 6 0.01 -0.03 -0.08 -0.01 -0.00 -0.00 -0.06 -0.02 -0.00 8 6 -0.01 0.04 0.10 -0.00 0.00 0.00 -0.01 0.02 -0.01 9 6 0.00 -0.01 -0.03 0.00 0.01 -0.00 0.01 0.05 -0.01 10 6 0.01 -0.04 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.01 0.03 0.01 -0.00 0.00 0.04 -0.03 0.01 12 6 -0.01 0.04 0.08 0.00 -0.00 0.00 0.01 -0.03 0.02 13 1 0.07 -0.19 -0.46 0.01 -0.01 -0.01 0.05 -0.04 0.00 14 1 0.02 -0.07 -0.18 0.01 0.00 -0.00 0.07 0.01 0.02 15 1 -0.07 0.21 0.52 -0.00 0.01 0.01 -0.00 0.01 0.01 16 1 -0.02 0.06 0.16 0.01 0.01 0.00 0.05 0.03 -0.04 17 1 0.07 -0.20 -0.52 0.00 0.00 -0.01 0.01 0.05 -0.01 18 1 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.06 0.10 -0.02 19 6 -0.00 0.00 -0.00 0.01 -0.05 0.07 0.01 -0.09 0.14 20 6 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.08 21 6 -0.00 -0.00 0.00 0.00 0.04 -0.06 -0.00 -0.01 0.03 22 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.00 -0.04 0.08 0.00 0.03 -0.06 24 6 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.01 0.01 -0.03 25 6 0.00 -0.00 0.00 0.00 0.04 -0.08 -0.00 -0.05 0.08 26 1 0.00 0.00 -0.01 -0.02 -0.24 0.46 0.03 0.23 -0.44 27 1 -0.00 -0.00 0.01 0.01 0.13 -0.25 -0.02 -0.08 0.14 28 1 -0.00 -0.00 0.01 0.02 0.23 -0.44 -0.02 -0.17 0.31 29 1 0.00 0.00 -0.00 -0.01 -0.03 0.07 -0.00 0.13 -0.22 30 1 0.00 0.00 -0.01 -0.02 -0.20 0.38 0.01 0.09 -0.16 31 8 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.03 32 1 -0.00 -0.01 -0.01 0.08 0.16 0.23 0.17 0.18 0.30 33 1 0.01 0.00 -0.00 -0.13 -0.24 -0.06 -0.27 -0.30 -0.08 40 41 42 A A A Frequencies -- 979.0514 987.8669 993.5265 Red. masses -- 1.3638 4.5296 1.4253 Frc consts -- 0.7702 2.6044 0.8289 IR Inten -- 0.1239 49.4474 4.5358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 -0.10 0.06 0.00 -0.02 0.01 2 7 -0.00 0.00 0.00 0.05 0.05 -0.05 0.01 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.09 0.18 -0.11 -0.01 0.02 -0.01 4 6 0.00 -0.00 -0.00 -0.16 -0.07 0.00 -0.01 -0.01 0.00 5 7 -0.00 0.00 -0.00 0.08 -0.16 0.10 0.01 -0.01 0.01 6 7 -0.00 -0.00 0.00 0.07 -0.01 0.02 0.00 0.01 -0.00 7 6 0.00 0.01 0.01 -0.14 -0.05 0.00 -0.01 -0.00 0.00 8 6 -0.01 0.03 0.07 -0.03 0.05 -0.02 -0.00 0.00 -0.00 9 6 0.01 -0.04 -0.11 0.03 0.11 -0.05 0.00 0.01 -0.00 10 6 -0.01 0.02 0.05 0.01 0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.02 0.04 0.10 -0.06 0.03 0.01 -0.01 0.00 12 6 0.01 -0.03 -0.08 0.02 -0.06 0.02 0.00 -0.00 0.00 13 1 -0.06 0.16 0.39 0.08 -0.07 0.05 0.01 -0.01 -0.00 14 1 0.03 -0.08 -0.21 0.15 -0.00 0.05 0.01 0.00 0.01 15 1 0.04 -0.12 -0.30 0.02 -0.01 -0.05 0.00 -0.00 -0.01 16 1 -0.08 0.24 0.61 0.10 0.13 0.03 0.01 0.01 0.00 17 1 0.05 -0.15 -0.40 0.01 0.09 -0.08 -0.00 0.01 -0.01 18 1 0.00 -0.01 -0.02 0.00 0.21 -0.12 -0.01 0.01 -0.01 19 6 0.00 -0.00 0.01 -0.15 0.15 -0.06 -0.03 0.03 -0.01 20 6 0.00 0.00 -0.00 -0.10 -0.00 0.05 -0.02 -0.01 0.03 21 6 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 0.04 -0.09 22 6 -0.00 -0.00 0.00 0.07 -0.05 -0.08 0.01 -0.03 0.03 23 6 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.03 0.07 24 6 -0.00 0.00 -0.00 0.03 0.03 0.07 0.01 0.06 -0.09 25 6 -0.00 -0.00 0.00 0.01 0.04 -0.05 -0.00 -0.03 0.05 26 1 0.00 0.01 -0.02 0.04 -0.11 0.31 0.02 0.16 -0.29 27 1 -0.00 -0.00 0.01 0.05 0.15 -0.17 -0.02 -0.27 0.54 28 1 -0.00 -0.01 0.01 0.01 0.10 -0.01 0.02 0.21 -0.36 29 1 -0.00 0.01 -0.01 0.14 -0.16 0.21 0.03 0.09 -0.18 30 1 0.00 0.00 -0.00 0.02 -0.00 -0.16 -0.02 -0.25 0.44 31 8 -0.00 0.00 -0.00 0.05 0.00 0.03 0.01 -0.00 0.00 32 1 0.00 0.01 0.01 0.17 -0.28 -0.27 0.01 -0.04 -0.04 33 1 -0.01 -0.01 -0.00 0.23 0.16 0.03 0.06 0.02 0.00 43 44 45 A A A Frequencies -- 998.5683 1005.0275 1014.6992 Red. masses -- 1.3042 3.8113 1.3982 Frc consts -- 0.7662 2.2682 0.8482 IR Inten -- 0.3758 36.5455 0.3006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.11 0.02 0.09 0.01 0.01 -0.02 2 7 -0.00 -0.00 0.00 -0.05 0.04 -0.01 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.02 0.06 -0.04 0.01 -0.01 0.01 4 6 0.00 0.01 0.01 -0.07 -0.04 0.01 0.01 0.01 -0.00 5 7 0.00 0.00 -0.00 0.07 -0.06 0.05 -0.01 0.01 -0.01 6 7 -0.00 0.00 -0.00 0.06 0.02 -0.00 -0.00 -0.02 0.01 7 6 0.00 -0.00 -0.01 -0.06 -0.02 0.00 0.01 0.00 -0.00 8 6 0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 9 6 0.00 -0.02 -0.04 0.01 0.05 -0.02 -0.00 -0.01 0.00 10 6 -0.01 0.03 0.07 0.01 0.01 -0.00 -0.01 -0.00 0.00 11 6 0.01 -0.04 -0.10 0.04 -0.03 0.02 -0.01 0.01 -0.00 12 6 -0.01 0.03 0.07 0.00 -0.03 0.01 0.00 0.01 -0.00 13 1 0.07 -0.18 -0.47 0.04 -0.04 0.03 -0.00 0.01 -0.01 14 1 -0.08 0.24 0.59 0.07 -0.01 0.00 -0.01 0.01 -0.00 15 1 0.05 -0.17 -0.41 0.02 0.01 -0.00 -0.01 -0.00 -0.00 16 1 -0.03 0.10 0.27 0.04 0.05 -0.00 -0.00 -0.01 0.00 17 1 0.02 -0.04 -0.10 0.01 0.05 -0.04 0.01 -0.01 0.01 18 1 -0.00 -0.00 0.00 0.28 0.15 -0.03 -0.02 -0.01 0.01 19 6 0.00 -0.00 0.00 0.23 -0.11 -0.14 -0.02 -0.00 0.04 20 6 0.00 0.00 -0.00 0.17 -0.05 0.02 -0.01 0.01 -0.02 21 6 0.00 0.00 0.00 0.03 0.09 0.06 -0.01 -0.06 0.07 22 6 -0.00 0.00 0.00 -0.10 0.15 0.02 0.01 0.04 -0.10 23 6 -0.00 0.00 -0.00 -0.04 -0.05 0.03 0.01 -0.04 0.07 24 6 -0.00 -0.00 0.00 -0.05 -0.07 -0.07 0.01 0.03 -0.04 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.00 0.02 26 1 -0.00 -0.00 0.00 -0.10 -0.11 -0.01 0.02 0.09 -0.11 27 1 -0.00 0.00 -0.01 -0.05 -0.15 0.06 -0.01 -0.13 0.26 28 1 -0.00 -0.01 0.01 -0.03 0.00 -0.30 0.04 0.23 -0.40 29 1 -0.00 0.00 -0.00 -0.23 -0.03 0.25 -0.01 -0.29 0.53 30 1 0.00 0.00 -0.00 0.02 0.15 -0.00 0.02 0.22 -0.47 31 8 -0.00 0.00 -0.00 -0.07 -0.01 0.01 0.01 0.00 -0.00 32 1 -0.00 0.01 0.00 -0.37 0.04 -0.14 0.06 0.02 0.05 33 1 -0.00 -0.00 -0.00 -0.20 0.38 0.09 -0.02 -0.07 -0.02 46 47 48 A A A Frequencies -- 1019.3394 1020.7472 1046.3762 Red. masses -- 6.2158 6.0787 3.1132 Frc consts -- 3.8053 3.7316 2.0083 IR Inten -- 0.5873 13.5793 41.4955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.02 0.01 0.02 0.01 0.04 -0.03 2 7 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 3 6 0.02 -0.06 0.04 0.01 0.02 -0.01 -0.06 -0.11 0.05 4 6 0.04 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.07 0.04 5 7 -0.01 0.05 -0.03 0.00 -0.01 0.00 0.09 0.02 0.01 6 7 -0.01 0.03 -0.02 0.01 -0.01 0.01 -0.01 0.16 -0.09 7 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.02 0.00 8 6 -0.29 0.22 -0.12 0.00 -0.00 0.00 -0.01 -0.08 0.03 9 6 -0.01 -0.05 0.01 0.00 0.00 -0.00 -0.02 0.19 -0.08 10 6 0.37 0.14 -0.01 -0.01 -0.00 -0.00 0.10 0.03 -0.00 11 6 -0.03 0.02 -0.02 0.01 -0.00 0.00 0.09 -0.15 0.07 12 6 -0.07 -0.36 0.14 0.00 0.00 -0.00 -0.05 0.06 -0.03 13 1 -0.07 -0.38 0.12 0.01 0.00 0.00 -0.32 0.10 -0.08 14 1 -0.04 0.01 0.01 0.01 0.00 -0.00 -0.13 -0.41 0.15 15 1 0.38 0.15 -0.03 -0.01 0.00 -0.00 0.12 0.00 0.02 16 1 -0.05 -0.02 0.03 0.00 0.00 0.00 -0.32 0.24 -0.14 17 1 -0.25 0.27 -0.17 0.01 0.01 -0.00 -0.24 -0.33 0.10 18 1 -0.01 -0.07 0.04 0.08 0.04 -0.00 -0.22 -0.17 0.03 19 6 -0.01 -0.00 0.02 0.09 -0.04 -0.03 0.00 -0.02 0.04 20 6 -0.01 0.01 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.02 21 6 -0.01 -0.02 0.01 -0.18 -0.27 -0.17 -0.01 -0.00 0.01 22 6 0.00 -0.00 -0.01 -0.05 0.06 0.04 -0.00 -0.01 -0.01 23 6 0.01 -0.00 0.01 0.38 -0.01 0.00 0.02 -0.00 0.00 24 6 0.00 0.01 -0.00 -0.03 -0.06 -0.02 0.00 0.02 0.01 25 6 -0.01 0.01 0.01 -0.19 0.31 0.15 -0.01 -0.00 0.01 26 1 0.00 0.03 -0.02 -0.14 0.33 0.20 -0.03 0.01 -0.04 27 1 -0.00 -0.01 0.03 -0.03 -0.02 -0.06 -0.02 0.02 0.02 28 1 0.01 0.03 -0.03 0.39 -0.06 0.05 0.02 -0.00 -0.01 29 1 0.00 -0.04 0.06 -0.07 0.07 -0.05 -0.03 -0.04 0.00 30 1 -0.00 0.02 -0.07 -0.16 -0.35 -0.10 -0.04 0.04 -0.03 31 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 32 1 0.02 0.02 0.04 -0.12 0.03 -0.02 0.01 0.10 0.11 33 1 0.01 -0.05 -0.01 -0.07 0.08 0.02 0.05 -0.10 -0.03 49 50 51 A A A Frequencies -- 1049.5363 1054.1875 1093.4622 Red. masses -- 2.0588 3.0924 2.5971 Frc consts -- 1.3361 2.0248 1.8296 IR Inten -- 0.2466 33.1963 4.5272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.05 -0.03 0.07 -0.00 0.03 2 7 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.03 -0.04 3 6 0.00 0.01 -0.01 -0.14 -0.08 0.02 -0.00 -0.17 0.09 4 6 -0.00 0.00 -0.00 -0.01 -0.09 0.05 -0.08 -0.07 0.02 5 7 -0.00 -0.00 0.00 0.14 -0.07 0.06 -0.02 0.16 -0.09 6 7 0.00 -0.00 0.00 -0.01 0.21 -0.12 0.06 0.02 0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.14 -0.05 0.00 8 6 0.00 0.01 -0.00 -0.00 0.06 -0.02 0.01 0.01 -0.00 9 6 0.00 -0.01 0.00 0.05 -0.09 0.04 0.04 0.03 -0.01 10 6 -0.01 -0.00 -0.00 -0.09 -0.05 0.01 -0.06 -0.01 -0.00 11 6 -0.00 0.01 -0.00 -0.06 0.10 -0.05 0.06 -0.00 0.01 12 6 0.00 -0.00 0.00 0.07 -0.03 0.02 0.01 -0.02 0.01 13 1 0.03 -0.01 0.01 0.40 -0.06 0.09 0.16 -0.04 0.04 14 1 0.01 0.03 -0.01 0.10 0.29 -0.11 0.18 0.13 -0.03 15 1 -0.01 -0.00 -0.00 -0.07 -0.12 0.04 -0.07 0.01 -0.01 16 1 0.03 -0.01 0.01 0.38 -0.13 0.10 0.18 0.01 0.02 17 1 0.02 0.03 -0.01 0.11 0.20 -0.05 0.17 0.20 -0.06 18 1 0.04 0.02 -0.00 -0.48 -0.19 -0.02 0.75 0.03 0.16 19 6 0.05 -0.03 -0.01 -0.00 -0.02 0.04 -0.01 0.02 -0.02 20 6 0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 21 6 -0.04 0.07 0.04 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 22 6 0.01 -0.15 -0.08 -0.00 0.01 0.00 0.01 -0.01 -0.01 23 6 0.13 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 24 6 0.02 0.15 0.08 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 25 6 -0.05 -0.06 -0.04 -0.01 0.01 0.01 0.02 -0.00 -0.00 26 1 -0.35 -0.20 -0.12 -0.00 0.03 -0.03 0.09 0.03 0.03 27 1 -0.30 0.33 0.16 0.01 -0.01 0.00 -0.04 0.01 0.01 28 1 0.15 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.08 0.04 29 1 -0.33 -0.32 -0.18 -0.00 0.00 0.02 0.05 0.00 0.00 30 1 -0.37 0.26 0.11 0.00 0.01 -0.04 -0.07 0.01 0.02 31 8 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 32 1 -0.08 0.03 0.00 0.02 0.10 0.11 0.21 -0.08 -0.03 33 1 -0.04 0.04 0.01 0.06 -0.10 -0.03 0.08 0.03 0.03 52 53 54 A A A Frequencies -- 1101.5430 1108.6485 1148.2826 Red. masses -- 1.6928 1.6227 2.6074 Frc consts -- 1.2102 1.1751 2.0256 IR Inten -- 9.9222 5.2134 1.1751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.05 -0.02 0.05 2 7 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.10 0.18 -0.11 3 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.14 -0.10 0.03 4 6 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.04 0.03 5 7 0.02 -0.04 0.02 -0.01 0.02 -0.01 0.02 -0.02 0.02 6 7 -0.01 0.04 -0.02 0.00 0.00 0.00 0.05 -0.05 0.04 7 6 -0.02 0.06 -0.02 -0.02 -0.01 0.00 0.12 0.05 -0.00 8 6 0.12 -0.01 0.02 -0.01 0.00 -0.00 0.02 -0.01 0.00 9 6 -0.03 -0.08 0.03 0.01 0.01 -0.00 -0.02 -0.04 0.01 10 6 -0.04 0.08 -0.04 -0.00 -0.01 0.00 0.02 0.02 -0.01 11 6 0.07 -0.03 0.02 0.00 0.00 0.00 -0.04 0.00 -0.01 12 6 -0.08 -0.08 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 13 1 -0.47 -0.03 -0.05 0.05 -0.00 0.01 -0.20 0.03 -0.04 14 1 0.24 0.15 -0.03 0.01 0.01 -0.00 -0.10 -0.06 0.01 15 1 -0.20 0.51 -0.23 0.01 -0.03 0.01 -0.01 0.09 -0.04 16 1 -0.25 -0.06 -0.01 0.04 0.01 0.00 -0.14 -0.03 -0.01 17 1 0.37 0.26 -0.05 -0.00 0.01 -0.01 -0.05 -0.09 0.03 18 1 0.02 -0.01 0.00 0.08 0.01 0.01 -0.28 -0.13 0.04 19 6 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.04 -0.07 20 6 -0.01 -0.00 -0.01 -0.06 -0.04 -0.03 0.03 -0.02 0.02 21 6 0.01 0.00 0.00 0.10 0.03 0.02 0.02 0.01 -0.00 22 6 -0.00 0.00 0.00 -0.04 0.03 0.01 -0.01 0.01 0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.07 -0.04 0.01 -0.01 -0.01 24 6 0.01 0.00 0.00 0.07 0.07 0.04 -0.01 0.01 0.00 25 6 -0.01 0.00 0.00 -0.11 0.04 0.02 -0.02 0.01 -0.00 26 1 -0.02 -0.00 -0.01 -0.37 -0.07 -0.06 -0.04 -0.01 0.00 27 1 0.02 -0.00 -0.00 0.27 -0.03 -0.00 -0.03 0.02 0.01 28 1 -0.00 -0.03 -0.01 -0.01 -0.48 -0.25 0.01 -0.09 -0.04 29 1 -0.01 -0.00 -0.00 -0.25 -0.07 -0.05 -0.08 -0.02 -0.02 30 1 0.03 -0.01 -0.01 0.54 -0.21 -0.08 0.04 -0.02 0.02 31 8 0.00 0.00 -0.00 0.02 0.02 0.01 0.00 0.00 0.02 32 1 -0.04 0.04 0.03 -0.02 0.00 -0.00 0.64 -0.34 -0.15 33 1 0.03 -0.04 -0.01 0.02 -0.03 -0.01 -0.25 0.20 0.08 55 56 57 A A A Frequencies -- 1183.3609 1187.1973 1204.4517 Red. masses -- 1.1347 1.1400 1.2169 Frc consts -- 0.9362 0.9466 1.0401 IR Inten -- 0.0138 4.6465 55.8065 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 0.01 0.00 0.00 2 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 3 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 5 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 7 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 8 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 9 6 0.05 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 10 6 -0.02 0.06 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.04 -0.04 0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.01 12 6 0.02 -0.00 0.00 0.00 0.00 0.00 0.04 -0.00 0.01 13 1 0.21 -0.03 0.04 -0.00 0.00 -0.00 0.27 -0.03 0.05 14 1 -0.33 -0.37 0.11 -0.00 -0.00 0.00 -0.19 -0.20 0.06 15 1 -0.22 0.56 -0.25 0.00 -0.00 0.00 0.00 -0.02 0.01 16 1 0.47 -0.06 0.08 -0.01 -0.00 -0.00 -0.30 0.03 -0.05 17 1 -0.11 -0.12 0.03 0.00 -0.00 0.00 0.16 0.17 -0.05 18 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.03 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.04 -0.02 -0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 -0.01 -0.03 -0.01 23 6 -0.00 0.00 0.00 -0.00 0.07 0.03 -0.01 -0.01 -0.00 24 6 0.00 -0.00 -0.00 0.04 -0.02 -0.01 -0.04 0.03 0.01 25 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.02 0.01 26 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 0.43 0.19 0.12 27 1 0.00 -0.00 -0.00 0.33 -0.18 -0.08 -0.40 0.22 0.10 28 1 -0.00 0.00 0.00 0.00 0.60 0.32 -0.01 -0.06 -0.03 29 1 -0.00 -0.00 -0.00 -0.48 -0.24 -0.15 -0.19 -0.11 -0.07 30 1 -0.00 0.00 0.00 0.23 -0.13 -0.06 0.33 -0.18 -0.08 31 8 -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 -0.01 0.00 -0.00 -0.06 0.03 0.02 33 1 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.02 0.00 58 59 60 A A A Frequencies -- 1205.8826 1222.3800 1238.1666 Red. masses -- 1.1582 2.0932 2.5956 Frc consts -- 0.9923 1.8428 2.3445 IR Inten -- 11.4836 62.8128 152.6106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.08 0.00 0.02 0.01 0.03 0.02 2 7 0.00 -0.00 0.00 -0.11 -0.03 -0.02 -0.03 -0.04 -0.02 3 6 0.00 0.01 -0.00 -0.09 -0.01 -0.01 -0.03 0.00 -0.00 4 6 -0.01 -0.01 0.00 -0.05 0.05 -0.04 -0.03 0.04 -0.03 5 7 0.01 0.00 -0.00 0.03 -0.08 0.05 0.02 -0.03 0.02 6 7 -0.00 -0.00 0.00 0.01 0.04 -0.02 -0.01 0.01 -0.01 7 6 0.01 -0.00 0.00 0.12 0.07 -0.01 0.05 0.04 -0.01 8 6 -0.04 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 9 6 0.04 -0.00 0.01 -0.01 -0.04 0.01 -0.00 -0.02 0.01 10 6 0.01 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 11 6 0.03 0.03 -0.01 -0.04 0.01 -0.01 -0.02 0.00 -0.00 12 6 -0.04 0.01 -0.01 0.03 -0.00 0.00 0.02 -0.00 0.00 13 1 -0.41 0.05 -0.08 -0.11 0.02 -0.02 -0.00 0.00 0.00 14 1 0.25 0.28 -0.08 -0.07 -0.01 -0.00 -0.04 -0.02 0.00 15 1 0.00 0.01 -0.01 0.04 -0.05 0.02 0.02 -0.03 0.02 16 1 0.43 -0.05 0.08 -0.04 -0.03 0.01 -0.05 -0.01 -0.00 17 1 -0.27 -0.30 0.08 -0.21 -0.25 0.07 -0.08 -0.10 0.03 18 1 0.01 0.01 -0.00 0.67 0.20 0.03 0.37 0.11 0.01 19 6 0.02 -0.01 -0.00 0.06 -0.03 0.01 -0.19 0.06 0.06 20 6 -0.02 0.00 0.00 -0.11 -0.00 -0.01 0.25 0.01 0.01 21 6 0.01 -0.01 -0.00 -0.03 0.01 0.01 0.06 -0.02 -0.01 22 6 -0.01 -0.02 -0.01 0.04 -0.01 -0.01 -0.07 0.04 0.02 23 6 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 24 6 -0.03 0.02 0.01 0.04 0.01 0.01 -0.07 -0.03 -0.02 25 6 0.04 0.01 0.01 -0.03 -0.01 -0.00 0.03 0.01 0.01 26 1 0.28 0.12 0.08 -0.01 0.00 0.00 -0.19 -0.09 -0.06 27 1 -0.28 0.15 0.07 0.25 -0.10 -0.04 -0.30 0.08 0.03 28 1 -0.01 -0.04 -0.02 -0.00 0.03 0.02 0.01 -0.05 -0.03 29 1 -0.15 -0.08 -0.05 0.23 0.07 0.05 -0.37 -0.10 -0.07 30 1 0.22 -0.12 -0.05 -0.10 0.05 0.02 0.02 0.00 -0.00 31 8 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.03 -0.02 32 1 -0.03 0.01 0.01 -0.21 0.14 0.06 0.10 -0.03 -0.03 33 1 -0.02 0.02 0.00 0.24 -0.04 -0.01 0.54 -0.29 -0.06 61 62 63 A A A Frequencies -- 1266.0421 1298.8923 1328.6791 Red. masses -- 4.3193 3.4089 2.6198 Frc consts -- 4.0791 3.3885 2.7249 IR Inten -- 11.5665 11.9540 2.2493 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.02 -0.02 0.02 -0.03 -0.02 0.04 2 7 -0.02 -0.03 0.03 -0.06 0.04 -0.05 -0.01 0.09 -0.07 3 6 0.11 -0.12 0.08 -0.01 -0.00 0.00 0.01 -0.01 0.01 4 6 0.00 0.28 -0.15 0.03 -0.04 0.03 0.05 -0.06 0.04 5 7 -0.17 -0.19 0.07 -0.21 -0.05 -0.01 -0.06 0.02 -0.02 6 7 0.15 0.11 -0.03 0.25 0.07 0.01 0.06 -0.03 0.03 7 6 -0.14 0.07 -0.04 0.07 -0.15 0.07 -0.08 0.15 -0.07 8 6 -0.02 -0.06 0.02 0.05 0.08 -0.03 -0.07 -0.09 0.03 9 6 0.04 0.01 -0.00 -0.09 0.02 -0.02 0.13 -0.02 0.02 10 6 -0.01 0.00 -0.00 0.02 -0.06 0.03 -0.04 0.10 -0.04 11 6 0.03 -0.03 0.02 0.05 0.07 -0.02 -0.07 -0.10 0.03 12 6 0.01 -0.03 0.01 -0.08 0.03 -0.02 0.10 -0.02 0.02 13 1 0.38 -0.07 0.09 -0.21 0.05 -0.05 0.05 -0.02 0.01 14 1 0.21 0.17 -0.04 -0.16 -0.15 0.04 0.18 0.18 -0.05 15 1 0.03 -0.09 0.04 -0.05 0.13 -0.06 0.05 -0.12 0.05 16 1 0.03 0.02 -0.00 0.20 -0.02 0.03 -0.22 0.02 -0.04 17 1 -0.18 -0.24 0.07 0.09 0.13 -0.04 -0.00 -0.02 0.01 18 1 -0.10 -0.19 0.10 -0.28 -0.08 -0.01 -0.31 -0.09 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.01 0.03 0.03 -0.03 0.02 20 6 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 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 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.02 27 1 -0.00 -0.00 0.00 -0.03 0.01 0.00 0.02 -0.00 -0.00 28 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 29 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 30 1 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 31 8 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 32 1 0.31 -0.12 -0.02 -0.49 0.18 -0.00 -0.42 0.11 -0.04 33 1 -0.44 0.11 0.04 0.50 -0.12 -0.05 0.62 -0.17 -0.06 64 65 66 A A A Frequencies -- 1332.9710 1355.0055 1359.9547 Red. masses -- 4.1790 1.8407 1.5924 Frc consts -- 4.3748 1.9912 1.7352 IR Inten -- 7.4461 4.8379 7.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 -0.07 0.04 0.03 -0.00 0.00 -0.01 2 7 0.01 0.01 0.00 -0.02 0.03 -0.04 0.01 -0.03 0.03 3 6 -0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 4 6 -0.01 -0.02 0.01 0.04 0.04 -0.02 -0.02 -0.01 0.00 5 7 -0.01 0.00 -0.00 0.05 -0.00 0.01 -0.04 -0.01 -0.00 6 7 0.01 0.01 -0.00 -0.05 -0.04 0.01 0.04 0.03 -0.01 7 6 0.01 0.02 -0.01 -0.04 -0.01 0.00 0.02 -0.01 0.01 8 6 -0.01 -0.01 0.00 0.05 0.04 -0.01 -0.05 -0.04 0.01 9 6 0.01 -0.01 0.00 -0.04 0.01 -0.01 0.02 -0.00 0.00 10 6 -0.01 0.01 -0.01 0.03 -0.06 0.03 -0.03 0.06 -0.03 11 6 -0.01 -0.01 0.00 0.04 0.02 -0.00 -0.03 -0.01 0.00 12 6 0.02 -0.00 0.00 -0.09 -0.00 -0.01 0.08 0.00 0.01 13 1 -0.03 0.00 -0.01 0.34 -0.06 0.07 -0.36 0.06 -0.08 14 1 -0.00 0.01 -0.00 0.11 0.10 -0.02 -0.13 -0.12 0.03 15 1 0.01 -0.02 0.01 -0.06 0.16 -0.07 0.07 -0.18 0.08 16 1 -0.03 -0.00 -0.00 -0.04 0.01 -0.01 0.12 -0.01 0.02 17 1 -0.00 -0.00 0.00 -0.15 -0.19 0.05 0.20 0.24 -0.07 18 1 0.02 0.00 0.00 -0.07 -0.04 0.01 0.04 0.03 -0.01 19 6 0.03 -0.01 -0.01 0.05 -0.03 -0.00 -0.02 0.01 0.00 20 6 0.01 0.30 0.16 -0.03 -0.01 -0.01 0.00 -0.05 -0.02 21 6 0.13 -0.09 -0.04 0.08 -0.02 -0.01 0.09 -0.03 -0.01 22 6 -0.17 -0.10 -0.06 -0.03 -0.01 -0.01 -0.03 0.01 0.00 23 6 -0.00 0.14 0.08 -0.00 0.07 0.04 -0.01 0.07 0.04 24 6 0.16 -0.12 -0.05 0.05 -0.01 -0.00 0.02 -0.00 -0.00 25 6 -0.13 -0.09 -0.05 -0.09 -0.02 -0.02 -0.08 -0.02 -0.01 26 1 -0.25 -0.15 -0.09 0.35 0.18 0.12 0.40 0.21 0.13 27 1 -0.43 0.20 0.08 0.13 -0.05 -0.02 0.16 -0.07 -0.03 28 1 -0.00 -0.14 -0.07 -0.00 -0.18 -0.09 -0.01 -0.22 -0.12 29 1 0.43 0.19 0.12 -0.10 -0.05 -0.03 -0.23 -0.09 -0.06 30 1 0.22 -0.14 -0.06 -0.26 0.17 0.07 -0.37 0.23 0.10 31 8 -0.04 -0.03 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 32 1 -0.13 0.08 0.05 0.13 -0.12 -0.14 0.08 -0.02 0.02 33 1 -0.13 0.10 0.02 0.45 -0.27 -0.05 -0.15 0.05 0.01 67 68 69 A A A Frequencies -- 1372.9671 1397.0941 1454.9943 Red. masses -- 1.5744 2.6760 1.6027 Frc consts -- 1.7486 3.0774 1.9990 IR Inten -- 16.5690 14.3276 22.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.03 -0.14 0.11 0.00 -0.11 -0.04 -0.04 2 7 0.02 0.00 0.02 0.11 -0.08 0.07 0.12 0.05 -0.01 3 6 -0.02 0.02 -0.01 -0.03 0.04 -0.02 -0.04 -0.06 0.03 4 6 -0.02 -0.08 0.04 -0.12 -0.12 0.04 -0.06 0.02 -0.02 5 7 -0.03 0.03 -0.02 -0.11 0.02 -0.03 -0.02 -0.01 -0.00 6 7 0.03 0.01 0.00 0.11 0.06 -0.01 -0.00 -0.01 0.01 7 6 0.01 0.06 -0.02 0.07 0.06 -0.02 0.01 0.02 -0.01 8 6 0.05 0.04 -0.01 0.03 0.05 -0.01 0.03 0.01 -0.00 9 6 0.01 -0.02 0.01 0.03 -0.03 0.02 -0.03 -0.01 0.00 10 6 0.02 -0.04 0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.00 11 6 -0.02 -0.01 0.00 -0.05 -0.01 -0.00 0.03 0.03 -0.01 12 6 -0.04 -0.01 -0.00 0.03 -0.00 0.01 0.01 -0.02 0.01 13 1 0.30 -0.05 0.06 0.01 -0.00 -0.00 -0.06 -0.01 -0.00 14 1 0.14 0.16 -0.05 0.01 0.06 -0.02 -0.11 -0.12 0.03 15 1 -0.08 0.20 -0.09 -0.06 0.12 -0.06 0.03 -0.11 0.05 16 1 -0.28 0.01 -0.04 -0.31 0.00 -0.04 0.05 -0.03 0.02 17 1 -0.26 -0.30 0.08 -0.21 -0.22 0.06 -0.04 -0.07 0.02 18 1 -0.00 0.02 -0.01 0.12 0.08 -0.02 0.08 -0.04 0.03 19 6 -0.06 0.04 0.01 0.05 -0.04 -0.02 0.02 -0.01 -0.00 20 6 0.03 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 21 6 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 22 6 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 24 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.00 25 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 0.14 0.07 0.05 -0.03 -0.01 -0.02 0.01 -0.00 0.00 27 1 0.05 -0.04 -0.02 -0.01 0.01 0.01 0.04 -0.02 -0.01 28 1 -0.01 -0.10 -0.05 0.00 0.05 0.03 0.00 -0.01 -0.00 29 1 -0.16 -0.06 -0.04 0.08 0.03 0.02 0.01 0.00 0.00 30 1 -0.18 0.10 0.05 0.07 -0.04 -0.02 0.03 -0.02 -0.01 31 8 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.00 -0.00 32 1 -0.31 0.20 0.21 0.51 -0.30 -0.30 0.21 0.09 0.60 33 1 -0.31 0.33 0.03 -0.04 -0.39 -0.02 0.42 0.53 -0.10 70 71 72 A A A Frequencies -- 1475.6875 1484.1790 1501.0523 Red. masses -- 1.8518 2.1794 2.8925 Frc consts -- 2.3759 2.8286 3.8398 IR Inten -- 21.3978 19.4886 42.6171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.01 -0.00 -0.02 -0.02 0.01 2 7 -0.10 -0.07 0.01 0.00 0.00 -0.00 0.19 0.12 -0.02 3 6 0.01 0.06 -0.03 0.00 -0.00 0.00 -0.09 -0.12 0.05 4 6 0.07 0.01 0.01 -0.00 -0.00 0.00 -0.05 0.11 -0.07 5 7 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.02 6 7 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.02 0.00 7 6 0.02 -0.08 0.04 -0.00 0.01 -0.01 0.04 -0.11 0.05 8 6 -0.08 -0.01 -0.01 0.01 0.00 0.00 -0.07 0.02 -0.02 9 6 0.09 0.04 -0.01 -0.01 -0.01 0.00 0.10 0.04 -0.00 10 6 0.03 -0.05 0.02 -0.00 0.01 -0.00 0.03 -0.10 0.04 11 6 -0.09 -0.06 0.01 0.01 0.01 -0.00 -0.09 -0.01 -0.01 12 6 0.01 0.06 -0.02 -0.00 -0.01 0.00 0.08 0.05 -0.01 13 1 0.01 0.07 -0.03 0.01 -0.01 0.01 -0.23 0.10 -0.07 14 1 0.22 0.30 -0.09 -0.03 -0.04 0.01 0.07 0.20 -0.07 15 1 -0.12 0.35 -0.16 0.02 -0.05 0.02 -0.17 0.40 -0.18 16 1 -0.20 0.09 -0.06 0.03 -0.01 0.01 -0.30 0.10 -0.08 17 1 0.08 0.18 -0.06 -0.01 -0.02 0.01 0.01 0.14 -0.05 18 1 0.00 0.07 -0.04 -0.01 -0.00 -0.00 0.18 -0.07 0.08 19 6 0.01 -0.00 -0.00 -0.04 0.01 0.00 -0.01 -0.00 0.00 20 6 0.01 -0.00 -0.00 0.01 -0.14 -0.07 -0.02 -0.01 -0.01 21 6 -0.00 0.01 0.01 0.08 0.05 0.03 0.02 -0.01 -0.00 22 6 -0.02 -0.01 -0.00 -0.14 0.00 -0.00 0.00 0.01 0.01 23 6 0.01 -0.01 -0.00 -0.01 -0.11 -0.06 -0.01 -0.00 -0.00 24 6 0.01 0.01 0.00 0.15 -0.01 0.00 0.02 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 -0.08 0.06 0.03 0.01 0.01 0.01 26 1 0.01 0.01 0.00 0.08 0.15 0.08 -0.03 -0.00 0.00 27 1 0.01 0.01 0.00 -0.36 0.28 0.13 -0.07 0.04 0.02 28 1 0.01 0.05 0.03 -0.00 0.56 0.30 -0.02 0.03 0.01 29 1 0.06 0.03 0.02 0.32 0.24 0.14 -0.05 -0.01 -0.01 30 1 0.04 -0.01 -0.00 -0.07 0.15 0.08 -0.07 0.04 0.02 31 8 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.00 0.01 0.00 32 1 0.41 0.00 0.41 -0.03 0.01 0.03 -0.42 0.03 -0.27 33 1 0.24 0.32 -0.05 -0.01 0.03 -0.00 -0.14 -0.19 0.03 73 74 75 A A A Frequencies -- 1524.1768 1528.7881 1581.1785 Red. masses -- 2.3952 2.1097 5.0698 Frc consts -- 3.2784 2.9052 7.4679 IR Inten -- 7.2171 1.3306 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 2 7 -0.10 -0.00 -0.02 0.03 0.01 0.00 0.08 -0.04 0.04 3 6 0.14 0.01 0.02 -0.03 -0.01 0.00 -0.28 0.03 -0.07 4 6 -0.09 0.01 -0.02 0.01 0.01 -0.00 0.40 0.03 0.06 5 7 0.05 0.01 0.00 -0.01 -0.00 0.00 -0.08 -0.02 -0.00 6 7 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.08 -0.05 0.01 0.02 0.00 0.00 -0.17 -0.06 -0.00 8 6 0.02 0.10 -0.04 -0.01 -0.02 0.01 -0.01 0.05 -0.02 9 6 0.13 -0.04 0.03 -0.02 0.01 -0.01 0.15 -0.04 0.03 10 6 -0.08 -0.05 0.01 0.01 0.00 0.00 -0.11 0.02 -0.02 11 6 0.04 0.12 -0.04 -0.01 -0.02 0.01 0.12 0.09 -0.02 12 6 0.11 -0.04 0.03 -0.01 0.01 -0.01 -0.04 -0.04 0.01 13 1 -0.45 0.02 -0.07 0.06 0.00 0.01 -0.10 -0.05 0.01 14 1 -0.31 -0.26 0.07 0.05 0.05 -0.01 -0.19 -0.26 0.08 15 1 -0.13 0.03 -0.03 0.01 0.01 -0.00 -0.06 -0.14 0.05 16 1 -0.47 0.03 -0.07 0.07 -0.00 0.01 -0.31 0.01 -0.04 17 1 -0.30 -0.24 0.06 0.05 0.04 -0.01 -0.22 -0.17 0.03 18 1 -0.24 -0.10 0.01 0.05 0.01 0.01 0.47 0.27 -0.04 19 6 -0.01 0.00 -0.00 -0.04 0.00 0.00 0.00 0.01 0.00 20 6 0.02 -0.00 0.00 0.13 -0.02 -0.00 0.00 -0.00 -0.00 21 6 -0.02 0.02 0.01 -0.07 0.09 0.04 0.00 0.00 0.00 22 6 -0.02 -0.02 -0.01 -0.10 -0.09 -0.05 -0.00 -0.00 -0.00 23 6 0.02 0.00 0.00 0.09 0.01 0.01 0.00 0.00 0.00 24 6 -0.02 0.02 0.01 -0.10 0.08 0.04 -0.00 0.00 0.00 25 6 -0.01 -0.02 -0.01 -0.07 -0.07 -0.04 0.00 -0.00 0.00 26 1 0.08 0.03 0.02 0.44 0.15 0.11 0.00 0.00 -0.00 27 1 0.08 -0.04 -0.02 0.41 -0.18 -0.07 0.00 -0.00 -0.00 28 1 0.02 -0.01 -0.00 0.11 -0.03 -0.01 0.00 -0.00 -0.00 29 1 0.08 0.03 0.02 0.43 0.16 0.10 0.01 0.00 0.00 30 1 0.08 -0.03 -0.01 0.39 -0.15 -0.06 0.00 0.00 0.00 31 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.02 0.01 0.04 -0.12 0.02 -0.07 0.04 -0.02 -0.03 33 1 0.06 0.03 0.00 -0.09 -0.05 0.01 -0.09 -0.02 0.00 76 77 78 A A A Frequencies -- 1617.9335 1618.5434 1636.8691 Red. masses -- 5.1226 5.4580 5.2261 Frc consts -- 7.9006 8.4243 8.2500 IR Inten -- 13.0381 1.2791 27.6534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 2 7 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.00 -0.07 0.05 -0.04 -0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.01 -0.03 0.01 0.11 -0.24 0.11 -0.00 -0.00 0.00 8 6 0.01 0.03 -0.01 0.04 0.19 -0.07 0.00 0.00 -0.00 9 6 0.02 -0.02 0.01 0.12 -0.15 0.08 -0.00 -0.00 -0.00 10 6 -0.01 0.04 -0.02 -0.11 0.31 -0.14 0.00 0.00 -0.00 11 6 -0.00 -0.03 0.01 0.00 -0.20 0.08 -0.00 -0.00 0.00 12 6 -0.02 0.02 -0.01 -0.15 0.12 -0.07 0.00 0.00 0.00 13 1 0.04 0.01 0.00 0.29 0.08 0.01 -0.00 0.00 -0.00 14 1 0.03 0.01 0.00 0.25 0.05 0.01 0.00 0.00 -0.00 15 1 0.02 -0.06 0.03 0.17 -0.44 0.20 0.00 -0.00 0.00 16 1 -0.03 -0.02 0.00 -0.21 -0.13 0.03 0.00 -0.00 0.00 17 1 -0.04 -0.02 0.00 -0.28 -0.15 0.02 -0.00 -0.00 0.00 18 1 0.00 -0.01 0.00 -0.01 -0.05 0.03 -0.01 -0.00 0.00 19 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.04 0.03 0.02 20 6 0.00 -0.23 -0.12 0.00 0.03 0.02 -0.19 -0.03 -0.02 21 6 -0.12 0.15 0.07 0.02 -0.02 -0.01 0.28 -0.06 -0.02 22 6 -0.02 -0.16 -0.08 0.00 0.02 0.01 -0.28 -0.07 -0.05 23 6 -0.02 0.31 0.16 0.00 -0.04 -0.02 0.14 0.02 0.02 24 6 0.08 -0.19 -0.10 -0.01 0.03 0.01 -0.26 0.05 0.01 25 6 0.09 0.16 0.09 -0.01 -0.02 -0.01 0.28 0.07 0.05 26 1 -0.35 -0.04 -0.04 0.05 0.01 0.01 -0.35 -0.22 -0.14 27 1 -0.29 -0.01 -0.02 0.04 0.00 0.00 0.23 -0.22 -0.10 28 1 -0.03 -0.47 -0.25 0.00 0.07 0.04 0.16 -0.03 -0.01 29 1 0.17 -0.09 -0.04 -0.02 0.01 0.01 0.29 0.22 0.13 30 1 0.28 -0.06 -0.02 -0.04 0.01 0.00 -0.26 0.25 0.12 31 8 0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 32 1 0.01 0.01 0.04 -0.04 0.01 -0.01 0.04 -0.02 0.00 33 1 0.01 0.04 -0.01 0.01 -0.01 0.00 0.04 -0.01 -0.01 79 80 81 A A A Frequencies -- 1646.1839 1753.5496 3031.8130 Red. masses -- 5.3710 11.7169 1.0682 Frc consts -- 8.5756 21.2275 5.7852 IR Inten -- 14.7419 147.7492 50.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.03 -0.02 -0.01 -0.02 -0.02 -0.07 2 7 -0.00 -0.01 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 3 6 -0.03 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 4 6 0.10 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.23 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 8 6 0.24 0.17 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.25 -0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.12 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.21 -0.14 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.29 0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.40 0.13 -0.10 0.01 -0.00 0.00 0.00 -0.00 0.00 14 1 0.14 0.26 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.13 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.28 -0.11 0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.24 -0.36 0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.06 0.04 -0.01 -0.03 0.00 0.02 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.37 0.59 0.33 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.01 -0.10 -0.05 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.05 0.06 0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.05 -0.03 -0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.05 0.01 0.00 -0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.04 0.06 0.03 0.01 -0.01 -0.01 27 1 -0.00 0.00 0.00 -0.05 0.03 0.01 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.05 -0.01 -0.00 0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.12 -0.01 -0.00 -0.00 0.00 0.00 31 8 -0.00 -0.00 -0.00 -0.25 -0.39 -0.21 0.00 0.00 0.00 32 1 0.01 -0.00 -0.00 0.11 -0.13 -0.16 0.10 0.24 -0.11 33 1 -0.01 -0.00 0.00 0.06 -0.18 -0.01 0.13 -0.01 0.95 82 83 84 A A A Frequencies -- 3110.0623 3158.1930 3165.5766 Red. masses -- 1.0925 1.0852 1.0879 Frc consts -- 6.2263 6.3772 6.4230 IR Inten -- 7.0490 4.1066 3.1241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 2 7 -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 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.03 0.03 -0.01 0.04 -0.03 0.02 9 6 -0.00 -0.00 0.00 -0.01 -0.05 0.02 0.00 0.02 -0.01 10 6 -0.00 -0.00 -0.00 0.04 0.01 -0.00 0.03 0.01 0.00 11 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.04 0.03 -0.02 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 13 1 0.00 0.00 -0.00 0.01 0.08 -0.03 0.03 0.14 -0.05 14 1 0.00 -0.00 0.00 0.27 -0.21 0.12 0.50 -0.38 0.22 15 1 0.00 0.00 -0.00 -0.45 -0.17 0.01 -0.36 -0.13 0.01 16 1 0.00 0.00 -0.00 0.11 0.56 -0.21 -0.04 -0.23 0.09 17 1 0.00 -0.00 0.00 0.38 -0.30 0.16 -0.42 0.33 -0.18 18 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.35 0.83 -0.33 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 3167.1625 3174.8950 3177.1469 Red. masses -- 1.0862 1.0921 1.0887 Frc consts -- 6.4195 6.4859 6.4750 IR Inten -- 0.1231 25.8050 5.5773 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 7 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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.03 -0.03 0.01 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.03 -0.14 0.05 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.37 0.29 -0.16 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.38 -0.15 0.01 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.09 0.44 -0.16 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.43 0.33 -0.18 -0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 22 6 0.02 -0.03 -0.02 -0.00 0.00 0.00 0.03 -0.04 -0.02 23 6 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 24 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.03 -0.04 -0.02 25 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.03 0.01 26 1 -0.09 0.15 0.07 -0.00 0.00 0.00 0.19 -0.31 -0.15 27 1 -0.25 -0.37 -0.21 -0.00 -0.00 -0.00 0.31 0.47 0.27 28 1 0.68 -0.02 0.02 -0.00 0.00 -0.00 0.07 -0.01 0.00 29 1 -0.24 0.38 0.19 0.00 -0.00 -0.00 -0.31 0.49 0.25 30 1 -0.06 -0.09 -0.05 0.00 0.00 0.00 -0.10 -0.14 -0.08 31 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 33 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 -- 3185.3971 3185.4475 3194.4033 Red. masses -- 1.0951 1.0932 1.0945 Frc consts -- 6.5466 6.5355 6.5805 IR Inten -- 24.7633 9.3102 6.2911 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 7 -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 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 9 6 -0.01 -0.04 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 10 6 -0.05 -0.02 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 13 1 0.03 0.18 -0.07 -0.02 -0.11 0.04 -0.00 -0.00 0.00 14 1 0.18 -0.14 0.08 -0.11 0.08 -0.05 -0.00 0.00 -0.00 15 1 0.54 0.20 -0.01 -0.31 -0.12 0.01 -0.00 -0.00 -0.00 16 1 0.09 0.46 -0.17 -0.05 -0.27 0.10 0.00 0.00 -0.00 17 1 -0.20 0.15 -0.08 0.12 -0.09 0.05 -0.00 0.00 -0.00 18 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 22 6 -0.01 0.02 0.01 -0.02 0.03 0.01 -0.00 0.01 0.00 23 6 -0.03 0.00 -0.00 -0.05 0.00 -0.00 -0.03 0.00 -0.00 24 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.03 -0.04 -0.02 25 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.03 -0.05 -0.02 26 1 0.13 -0.21 -0.10 0.22 -0.36 -0.18 -0.35 0.56 0.28 27 1 0.04 0.06 0.03 0.06 0.10 0.06 0.29 0.43 0.24 28 1 0.32 -0.01 0.01 0.55 -0.01 0.02 0.30 -0.01 0.01 29 1 0.12 -0.18 -0.09 0.20 -0.31 -0.16 0.04 -0.06 -0.03 30 1 0.07 0.10 0.06 0.11 0.17 0.10 0.12 0.18 0.10 31 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3198.3554 3200.1943 3286.5618 Red. masses -- 1.0932 1.0939 1.0989 Frc consts -- 6.5890 6.6005 6.9936 IR Inten -- 3.3787 6.5223 2.1795 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 7 -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 0.02 -0.08 0.04 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.02 -0.08 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.17 0.87 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.22 0.17 -0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.11 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.01 -0.06 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.01 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.85 -0.48 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.03 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 0.04 -0.07 -0.04 -0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.06 -0.10 -0.05 0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.15 0.00 -0.01 -0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 -0.18 0.27 0.14 0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 0.47 0.68 0.38 0.00 0.00 0.00 31 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 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 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 263.10586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1344.198351 15232.793690 16166.659118 X 0.999994 0.003405 0.000783 Y -0.003410 0.999970 0.006939 Z -0.000759 -0.006942 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06444 0.00569 0.00536 Rotational constants (GHZ): 1.34262 0.11848 0.11163 Zero-point vibrational energy 676445.5 (Joules/Mol) 161.67436 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.29 29.71 43.59 58.23 82.14 (Kelvin) 151.51 179.44 215.65 229.96 324.99 424.09 468.55 494.40 521.44 589.01 591.51 609.65 653.30 695.38 744.84 837.67 910.44 914.76 938.99 951.82 1005.63 1009.98 1013.10 1038.71 1108.25 1110.32 1115.23 1164.01 1203.64 1225.55 1235.34 1338.51 1347.77 1400.06 1408.64 1421.32 1429.46 1436.72 1446.01 1459.93 1466.60 1468.63 1505.50 1510.05 1516.74 1573.25 1584.87 1595.10 1652.12 1702.59 1708.11 1732.94 1735.00 1758.73 1781.45 1821.55 1868.82 1911.67 1917.85 1949.55 1956.67 1975.39 2010.11 2093.41 2123.19 2135.40 2159.68 2192.95 2199.59 2274.96 2327.85 2328.72 2355.09 2368.49 2522.97 4362.10 4474.69 4543.94 4554.56 4556.84 4567.97 4571.21 4583.08 4583.15 4596.03 4601.72 4604.37 4728.63 Zero-point correction= 0.257644 (Hartree/Particle) Thermal correction to Energy= 0.273693 Thermal correction to Enthalpy= 0.274637 Thermal correction to Gibbs Free Energy= 0.209949 Sum of electronic and zero-point Energies= -856.962559 Sum of electronic and thermal Energies= -856.946511 Sum of electronic and thermal Enthalpies= -856.945567 Sum of electronic and thermal Free Energies= -857.010255 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.745 61.846 136.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.602 Rotational 0.889 2.981 34.159 Vibrational 169.967 55.884 59.387 Vibration 1 0.593 1.986 7.141 Vibration 2 0.593 1.986 6.571 Vibration 3 0.594 1.984 5.810 Vibration 4 0.594 1.981 5.236 Vibration 5 0.596 1.975 4.555 Vibration 6 0.605 1.945 3.354 Vibration 7 0.610 1.928 3.026 Vibration 8 0.618 1.903 2.674 Vibration 9 0.622 1.892 2.552 Vibration 10 0.650 1.802 1.911 Vibration 11 0.689 1.684 1.446 Vibration 12 0.710 1.624 1.282 Vibration 13 0.722 1.588 1.195 Vibration 14 0.736 1.550 1.112 Vibration 15 0.774 1.450 0.929 Vibration 16 0.775 1.446 0.923 Vibration 17 0.786 1.419 0.879 Vibration 18 0.813 1.352 0.784 Vibration 19 0.839 1.287 0.701 Vibration 20 0.873 1.211 0.615 Vibration 21 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.269387D-96 -96.569623 -222.359774 Total V=0 0.867985D+22 21.938512 50.515291 Vib (Bot) 0.246576-111 -111.608050 -256.987032 Vib (Bot) 1 0.133730D+02 1.126229 2.593238 Vib (Bot) 2 0.100303D+02 1.001312 2.305607 Vib (Bot) 3 0.683304D+01 0.834614 1.921770 Vib (Bot) 4 0.511229D+01 0.708616 1.631648 Vib (Bot) 5 0.361832D+01 0.558507 1.286009 Vib (Bot) 6 0.194678D+01 0.289317 0.666176 Vib (Bot) 7 0.163676D+01 0.213986 0.492720 Vib (Bot) 8 0.135289D+01 0.131263 0.302244 Vib (Bot) 9 0.126495D+01 0.102073 0.235032 Vib (Bot) 10 0.873512D+00 -0.058731 -0.135233 Vib (Bot) 11 0.647086D+00 -0.189038 -0.435275 Vib (Bot) 12 0.575268D+00 -0.240130 -0.552919 Vib (Bot) 13 0.539128D+00 -0.268308 -0.617803 Vib (Bot) 14 0.504922D+00 -0.296775 -0.683351 Vib (Bot) 15 0.432366D+00 -0.364148 -0.838483 Vib (Bot) 16 0.429980D+00 -0.366551 -0.844016 Vib (Bot) 17 0.413206D+00 -0.383833 -0.883809 Vib (Bot) 18 0.376418D+00 -0.424329 -0.977054 Vib (Bot) 19 0.345060D+00 -0.462106 -1.064038 Vib (Bot) 20 0.312457D+00 -0.505210 -1.163289 Vib (Bot) 21 0.261148D+00 -0.583113 -1.342667 Vib (V=0) 0.794484D+07 6.900085 15.888033 Vib (V=0) 1 0.138823D+02 1.142463 2.630618 Vib (V=0) 2 0.105427D+02 1.022952 2.355435 Vib (V=0) 3 0.735131D+01 0.866365 1.994878 Vib (V=0) 4 0.563668D+01 0.751024 1.729296 Vib (V=0) 5 0.415270D+01 0.618331 1.423759 Vib (V=0) 6 0.250996D+01 0.399667 0.920268 Vib (V=0) 7 0.221143D+01 0.344673 0.793639 Vib (V=0) 8 0.194233D+01 0.288323 0.663888 Vib (V=0) 9 0.186018D+01 0.269556 0.620675 Vib (V=0) 10 0.150649D+01 0.177966 0.409783 Vib (V=0) 11 0.131775D+01 0.119834 0.275928 Vib (V=0) 12 0.126219D+01 0.101125 0.232848 Vib (V=0) 13 0.123529D+01 0.091771 0.211310 Vib (V=0) 14 0.121060D+01 0.082999 0.191113 Vib (V=0) 15 0.116101D+01 0.064838 0.149294 Vib (V=0) 16 0.115946D+01 0.064255 0.147952 Vib (V=0) 17 0.114864D+01 0.060185 0.138582 Vib (V=0) 18 0.112585D+01 0.051481 0.118540 Vib (V=0) 19 0.110751D+01 0.044347 0.102113 Vib (V=0) 20 0.108960D+01 0.037267 0.085812 Vib (V=0) 21 0.106409D+01 0.026979 0.062121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.167745D+09 8.224650 18.937956 Rotational 0.651294D+07 6.813777 15.689302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000715 0.000016920 -0.000006274 2 7 0.000020248 -0.000039245 0.000012904 3 6 0.000005034 -0.000018615 0.000023893 4 6 0.000018390 0.000033359 -0.000027016 5 7 -0.000006847 -0.000007423 -0.000026248 6 7 -0.000003892 -0.000000468 0.000031640 7 6 -0.000022904 -0.000020302 0.000013637 8 6 0.000005965 0.000006283 -0.000014364 9 6 0.000007723 0.000006566 0.000006114 10 6 -0.000012778 0.000000481 -0.000001937 11 6 0.000010001 0.000001204 0.000000376 12 6 -0.000008788 -0.000010224 -0.000008428 13 1 0.000002704 0.000004695 0.000001263 14 1 0.000003347 0.000002088 -0.000000689 15 1 -0.000000508 0.000001008 0.000000108 16 1 0.000001386 -0.000000314 -0.000001072 17 1 -0.000013423 -0.000000496 -0.000003104 18 1 0.000005019 0.000003645 0.000006587 19 6 -0.000020884 -0.000010362 -0.000000088 20 6 -0.000022876 0.000021253 0.000018101 21 6 0.000001692 0.000000024 -0.000003601 22 6 0.000013530 -0.000005953 0.000001724 23 6 -0.000000672 0.000005040 0.000006966 24 6 -0.000019010 0.000006509 0.000013606 25 6 0.000033703 -0.000028049 -0.000014624 26 1 -0.000000924 0.000000519 -0.000000074 27 1 0.000000024 0.000001879 0.000001346 28 1 0.000003820 -0.000002190 -0.000003000 29 1 -0.000002700 0.000001991 0.000002660 30 1 -0.000000907 0.000001160 -0.000002854 31 8 0.000014287 0.000027662 -0.000010849 32 1 -0.000003841 -0.000003734 -0.000022492 33 1 -0.000005205 0.000005088 0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039245 RMS 0.000012878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032628 RMS 0.000008377 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 --- 0.00070 0.00142 0.00226 0.00329 0.00754 Eigenvalues --- 0.01187 0.01459 0.01588 0.01691 0.01702 Eigenvalues --- 0.01754 0.01795 0.02004 0.02168 0.02235 Eigenvalues --- 0.02304 0.02339 0.02426 0.02506 0.02635 Eigenvalues --- 0.02706 0.02797 0.02819 0.02836 0.02869 Eigenvalues --- 0.03421 0.04763 0.04903 0.05315 0.06095 Eigenvalues --- 0.08670 0.10033 0.10907 0.10941 0.11405 Eigenvalues --- 0.11474 0.11859 0.11919 0.12104 0.12360 Eigenvalues --- 0.12435 0.12765 0.12774 0.16545 0.17194 Eigenvalues --- 0.17927 0.18557 0.19368 0.19432 0.19602 Eigenvalues --- 0.19671 0.19692 0.20265 0.20737 0.21765 Eigenvalues --- 0.23260 0.26223 0.26586 0.28638 0.29019 Eigenvalues --- 0.29878 0.31656 0.32634 0.33676 0.34263 Eigenvalues --- 0.34969 0.35305 0.35531 0.35569 0.35605 Eigenvalues --- 0.35698 0.35734 0.35819 0.36338 0.36459 Eigenvalues --- 0.36753 0.37337 0.38094 0.39806 0.40943 Eigenvalues --- 0.41205 0.41749 0.42180 0.42550 0.45515 Eigenvalues --- 0.45600 0.45954 0.45971 0.50419 0.50461 Eigenvalues --- 0.53768 0.55893 0.82493 Angle between quadratic step and forces= 80.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00228754 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72500 0.00002 0.00000 0.00001 0.00001 2.72500 R2 2.90197 -0.00002 0.00000 0.00005 0.00005 2.90202 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.06920 -0.00001 0.00000 -0.00005 -0.00005 2.06915 R5 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R6 2.55873 0.00001 0.00000 0.00002 0.00002 2.55876 R7 2.60736 -0.00002 0.00000 -0.00006 -0.00006 2.60730 R8 2.03093 -0.00000 0.00000 0.00000 0.00000 2.03094 R9 2.58612 -0.00001 0.00000 -0.00005 -0.00005 2.58607 R10 2.77013 -0.00002 0.00000 -0.00004 -0.00004 2.77009 R11 2.44792 -0.00003 0.00000 -0.00005 -0.00005 2.44787 R12 2.64499 -0.00001 0.00000 -0.00003 -0.00003 2.64497 R13 2.64531 -0.00001 0.00000 -0.00003 -0.00003 2.64528 R14 2.62433 0.00000 0.00000 0.00002 0.00002 2.62435 R15 2.04805 0.00000 0.00000 0.00001 0.00001 2.04806 R16 2.62972 -0.00000 0.00000 -0.00000 -0.00000 2.62972 R17 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R18 2.63000 -0.00000 0.00000 -0.00001 -0.00001 2.63000 R19 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R20 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62427 R21 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R22 2.04475 0.00000 0.00000 0.00002 0.00002 2.04477 R23 2.82141 -0.00002 0.00000 -0.00008 -0.00008 2.82132 R24 2.28868 -0.00003 0.00000 -0.00005 -0.00005 2.28863 R25 2.64561 -0.00000 0.00000 -0.00001 -0.00001 2.64560 R26 2.64428 -0.00001 0.00000 -0.00003 -0.00003 2.64426 R27 2.61894 -0.00001 0.00000 -0.00002 -0.00002 2.61892 R28 2.04515 -0.00000 0.00000 -0.00001 -0.00001 2.04514 R29 2.63350 -0.00000 0.00000 0.00000 0.00000 2.63350 R30 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R31 2.62809 -0.00000 0.00000 -0.00001 -0.00001 2.62808 R32 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 R33 2.62614 -0.00001 0.00000 -0.00001 -0.00001 2.62612 R34 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R35 2.04536 -0.00000 0.00000 0.00000 0.00000 2.04537 A1 1.98550 -0.00003 0.00000 -0.00024 -0.00024 1.98526 A2 1.84983 0.00003 0.00000 0.00025 0.00025 1.85007 A3 1.92255 0.00000 0.00000 -0.00005 -0.00005 1.92250 A4 1.93032 -0.00001 0.00000 -0.00011 -0.00011 1.93021 A5 1.89493 0.00002 0.00000 0.00017 0.00017 1.89510 A6 1.87782 -0.00001 0.00000 -0.00002 -0.00002 1.87780 A7 2.27447 0.00002 0.00000 0.00003 0.00003 2.27450 A8 2.08050 -0.00002 0.00000 -0.00001 -0.00001 2.08050 A9 1.92804 -0.00000 0.00000 -0.00001 -0.00001 1.92803 A10 1.83086 -0.00001 0.00000 -0.00003 -0.00003 1.83083 A11 2.13469 0.00001 0.00000 0.00014 0.00014 2.13483 A12 2.31736 0.00000 0.00000 -0.00009 -0.00009 2.31726 A13 1.87444 0.00002 0.00000 0.00006 0.00006 1.87450 A14 2.27387 -0.00002 0.00000 -0.00016 -0.00016 2.27372 A15 2.13487 0.00001 0.00000 0.00010 0.00010 2.13497 A16 1.91609 0.00000 0.00000 -0.00002 -0.00002 1.91607 A17 1.87534 -0.00000 0.00000 0.00001 0.00001 1.87535 A18 2.11678 -0.00001 0.00000 -0.00008 -0.00008 2.11671 A19 2.09681 0.00000 0.00000 0.00001 0.00001 2.09682 A20 2.06959 0.00001 0.00000 0.00007 0.00007 2.06966 A21 2.10755 -0.00001 0.00000 -0.00005 -0.00005 2.10750 A22 2.09474 -0.00000 0.00000 -0.00008 -0.00008 2.09466 A23 2.08085 0.00001 0.00000 0.00013 0.00013 2.08098 A24 2.09850 -0.00000 0.00000 -0.00001 -0.00001 2.09850 A25 2.08855 -0.00000 0.00000 0.00001 0.00001 2.08855 A26 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A27 2.08475 0.00000 0.00000 0.00004 0.00004 2.08479 A28 2.09849 -0.00000 0.00000 -0.00001 -0.00001 2.09848 A29 2.09994 -0.00000 0.00000 -0.00002 -0.00002 2.09991 A30 2.10223 -0.00000 0.00000 -0.00003 -0.00003 2.10220 A31 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 A32 2.08663 0.00000 0.00000 0.00002 0.00002 2.08665 A33 2.10373 -0.00000 0.00000 -0.00002 -0.00002 2.10371 A34 2.07575 0.00000 0.00000 0.00003 0.00003 2.07578 A35 2.10371 -0.00000 0.00000 -0.00002 -0.00002 2.10369 A36 2.05130 0.00001 0.00000 0.00007 0.00007 2.05137 A37 2.10407 -0.00002 0.00000 -0.00013 -0.00013 2.10394 A38 2.12752 0.00001 0.00000 0.00006 0.00006 2.12759 A39 2.05843 0.00000 0.00000 0.00003 0.00003 2.05846 A40 2.14504 -0.00000 0.00000 -0.00004 -0.00004 2.14500 A41 2.07971 0.00000 0.00000 0.00001 0.00001 2.07972 A42 2.10168 -0.00000 0.00000 -0.00001 -0.00001 2.10168 A43 2.06747 0.00000 0.00000 0.00001 0.00001 2.06748 A44 2.11403 -0.00000 0.00000 -0.00001 -0.00001 2.11402 A45 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A46 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A47 2.09514 0.00000 0.00000 0.00001 0.00001 2.09515 A48 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A49 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A50 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A51 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A52 2.09696 0.00000 0.00000 0.00001 0.00001 2.09698 A53 2.09155 -0.00000 0.00000 -0.00001 -0.00001 2.09154 A54 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A55 2.10996 0.00000 0.00000 -0.00000 -0.00000 2.10996 A56 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 D1 1.07167 0.00001 0.00000 0.00206 0.00206 1.07373 D2 -2.09180 0.00001 0.00000 0.00275 0.00275 -2.08905 D3 -3.08682 -0.00000 0.00000 0.00195 0.00195 -3.08487 D4 0.03289 -0.00000 0.00000 0.00264 0.00264 0.03553 D5 -1.06039 0.00000 0.00000 0.00204 0.00204 -1.05834 D6 2.05933 0.00001 0.00000 0.00273 0.00273 2.06206 D7 2.99669 0.00001 0.00000 0.00007 0.00007 2.99677 D8 -0.17073 0.00001 0.00000 0.00016 0.00016 -0.17056 D9 0.91730 -0.00000 0.00000 -0.00000 -0.00000 0.91730 D10 -2.25012 -0.00000 0.00000 0.00009 0.00009 -2.25003 D11 -1.13925 0.00000 0.00000 -0.00003 -0.00003 -1.13928 D12 1.97651 0.00000 0.00000 0.00006 0.00006 1.97657 D13 3.12105 -0.00000 0.00000 0.00052 0.00052 3.12157 D14 -0.04274 0.00000 0.00000 0.00114 0.00114 -0.04161 D15 -0.00015 -0.00000 0.00000 -0.00012 -0.00012 -0.00028 D16 3.11924 -0.00000 0.00000 0.00050 0.00050 3.11973 D17 -3.12328 0.00000 0.00000 -0.00042 -0.00042 -3.12370 D18 0.00051 0.00000 0.00000 0.00014 0.00014 0.00065 D19 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D20 -3.14131 -0.00000 0.00000 -0.00002 -0.00002 -3.14133 D21 -3.11626 -0.00000 0.00000 -0.00066 -0.00066 -3.11692 D22 0.02585 -0.00001 0.00000 -0.00074 -0.00074 0.02511 D23 0.00057 -0.00000 0.00000 0.00002 0.00002 0.00059 D24 -3.14149 0.00000 0.00000 0.00010 0.00010 -3.14140 D25 -0.12555 0.00000 0.00000 -0.00506 -0.00506 -0.13062 D26 3.01644 -0.00000 0.00000 -0.00545 -0.00545 3.01099 D27 3.01663 -0.00000 0.00000 -0.00515 -0.00515 3.01147 D28 -0.12457 -0.00001 0.00000 -0.00554 -0.00554 -0.13011 D29 -0.00066 -0.00000 0.00000 -0.00010 -0.00010 -0.00076 D30 3.13666 -0.00001 0.00000 -0.00055 -0.00055 3.13611 D31 -0.01477 -0.00001 0.00000 -0.00103 -0.00103 -0.01579 D32 -0.00533 -0.00000 0.00000 -0.00017 -0.00017 -0.00550 D33 3.12644 -0.00000 0.00000 -0.00065 -0.00065 3.12579 D34 -3.13897 0.00001 0.00000 0.00050 0.00050 -3.13848 D35 0.00389 0.00000 0.00000 0.00033 0.00033 0.00422 D36 0.00301 0.00000 0.00000 0.00012 0.00012 0.00313 D37 -3.13731 -0.00000 0.00000 -0.00005 -0.00005 -3.13736 D38 0.00356 0.00000 0.00000 0.00013 0.00013 0.00369 D39 3.13977 0.00000 0.00000 -0.00002 -0.00002 3.13975 D40 -3.12828 0.00000 0.00000 0.00061 0.00061 -3.12768 D41 0.00793 0.00000 0.00000 0.00045 0.00045 0.00838 D42 0.00062 -0.00000 0.00000 -0.00005 -0.00005 0.00057 D43 3.13947 0.00000 0.00000 -0.00002 -0.00002 3.13945 D44 -3.13557 -0.00000 0.00000 0.00011 0.00011 -3.13546 D45 0.00328 0.00000 0.00000 0.00013 0.00013 0.00341 D46 -0.00293 0.00000 0.00000 -0.00000 -0.00000 -0.00293 D47 3.13933 0.00000 0.00000 0.00009 0.00009 3.13942 D48 3.14141 0.00000 0.00000 -0.00003 -0.00003 3.14138 D49 0.00049 0.00000 0.00000 0.00006 0.00006 0.00055 D50 0.00109 -0.00000 0.00000 -0.00004 -0.00004 0.00105 D51 3.14139 0.00000 0.00000 0.00014 0.00014 3.14153 D52 -3.14117 -0.00000 0.00000 -0.00013 -0.00013 -3.14130 D53 -0.00087 0.00000 0.00000 0.00005 0.00005 -0.00082 D54 3.12170 -0.00000 0.00000 0.00053 0.00053 3.12222 D55 -0.01798 0.00000 0.00000 0.00087 0.00087 -0.01711 D56 0.00630 -0.00000 0.00000 0.00044 0.00044 0.00674 D57 -3.13337 0.00001 0.00000 0.00078 0.00078 -3.13260 D58 -3.14114 0.00000 0.00000 0.00016 0.00016 -3.14097 D59 0.00306 0.00000 0.00000 0.00014 0.00014 0.00320 D60 -0.00138 -0.00000 0.00000 -0.00017 -0.00017 -0.00155 D61 -3.14037 -0.00000 0.00000 -0.00019 -0.00019 -3.14056 D62 3.13816 0.00001 0.00000 0.00011 0.00011 3.13827 D63 -0.00436 -0.00000 0.00000 -0.00021 -0.00021 -0.00457 D64 -0.00150 0.00001 0.00000 0.00045 0.00045 -0.00104 D65 3.13917 0.00000 0.00000 0.00013 0.00013 3.13930 D66 0.00274 -0.00000 0.00000 -0.00014 -0.00014 0.00260 D67 -3.13859 0.00000 0.00000 0.00002 0.00002 -3.13857 D68 -3.14153 -0.00000 0.00000 -0.00011 -0.00011 3.14155 D69 0.00033 0.00000 0.00000 0.00004 0.00004 0.00037 D70 -0.00122 0.00000 0.00000 0.00016 0.00016 -0.00106 D71 -3.14141 0.00000 0.00000 0.00004 0.00004 -3.14137 D72 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D73 -0.00009 -0.00000 0.00000 -0.00011 -0.00011 -0.00020 D74 -0.00165 0.00000 0.00000 0.00013 0.00013 -0.00153 D75 -3.14012 -0.00000 0.00000 -0.00006 -0.00006 -3.14018 D76 3.13854 0.00001 0.00000 0.00024 0.00024 3.13879 D77 0.00007 0.00000 0.00000 0.00006 0.00006 0.00013 D78 0.00301 -0.00001 0.00000 -0.00043 -0.00043 0.00258 D79 -3.13767 -0.00000 0.00000 -0.00012 -0.00012 -3.13779 D80 3.14149 -0.00001 0.00000 -0.00025 -0.00025 3.14124 D81 0.00080 0.00000 0.00000 0.00006 0.00006 0.00087 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010789 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-1.146187D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5357 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3504 -DE/DX = 0.0 ! ! R6 R(2,6) 1.354 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3685 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4659 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2954 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3997 -DE/DX = 0.0 ! ! R13 R(7,12) 1.3998 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3887 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0838 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R17 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3917 -DE/DX = 0.0 ! ! R19 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3887 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R22 R(12,13) 1.082 -DE/DX = 0.0 ! ! R23 R(19,20) 1.493 -DE/DX = 0.0 ! ! R24 R(19,31) 1.2111 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4 -DE/DX = 0.0 ! ! R26 R(20,25) 1.3993 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R28 R(21,30) 1.0822 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3936 -DE/DX = 0.0 ! ! R30 R(22,29) 1.0832 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3907 -DE/DX = 0.0 ! ! R32 R(23,28) 1.0835 -DE/DX = 0.0 ! ! R33 R(24,25) 1.3897 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0831 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,19) 113.7469 -DE/DX = 0.0 ! ! A2 A(2,1,32) 106.0014 -DE/DX = 0.0 ! ! A3 A(2,1,33) 110.151 -DE/DX = 0.0 ! ! A4 A(19,1,32) 110.5929 -DE/DX = 0.0 ! ! A5 A(19,1,33) 108.5815 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.5901 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.3192 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.2036 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.4681 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.8988 -DE/DX = 0.0 ! ! A11 A(2,3,18) 122.3168 -DE/DX = 0.0 ! ! A12 A(4,3,18) 132.7695 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.4008 -DE/DX = 0.0 ! ! A14 A(3,4,7) 130.2744 -DE/DX = 0.0 ! ! A15 A(5,4,7) 122.3248 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.7826 -DE/DX = 0.0 ! ! A17 A(2,6,5) 107.4497 -DE/DX = 0.0 ! ! A18 A(4,7,8) 121.2783 -DE/DX = 0.0 ! ! A19 A(4,7,12) 120.139 -DE/DX = 0.0 ! ! A20 A(8,7,12) 118.5826 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.7509 -DE/DX = 0.0 ! ! A22 A(7,8,17) 120.015 -DE/DX = 0.0 ! ! A23 A(9,8,17) 119.2314 -DE/DX = 0.0 ! ! A24 A(8,9,10) 120.2351 -DE/DX = 0.0 ! ! A25 A(8,9,16) 119.6652 -DE/DX = 0.0 ! ! A26 A(10,9,16) 120.099 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.4496 -DE/DX = 0.0 ! ! A28 A(9,10,15) 120.234 -DE/DX = 0.0 ! ! A29 A(11,10,15) 120.3161 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.4473 -DE/DX = 0.0 ! ! A31 A(10,11,14) 119.9964 -DE/DX = 0.0 ! ! A32 A(12,11,14) 119.5563 -DE/DX = 0.0 ! ! A33 A(7,12,11) 120.5337 -DE/DX = 0.0 ! ! A34 A(7,12,13) 118.9337 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.5326 -DE/DX = 0.0 ! ! A36 A(1,19,20) 117.5346 -DE/DX = 0.0 ! ! A37 A(1,19,31) 120.5467 -DE/DX = 0.0 ! ! A38 A(20,19,31) 121.9017 -DE/DX = 0.0 ! ! A39 A(19,20,21) 117.941 -DE/DX = 0.0 ! ! A40 A(19,20,25) 122.8996 -DE/DX = 0.0 ! ! A41 A(21,20,25) 119.1593 -DE/DX = 0.0 ! ! A42 A(20,21,22) 120.4171 -DE/DX = 0.0 ! ! A43 A(20,21,30) 118.4581 -DE/DX = 0.0 ! ! A44 A(22,21,30) 121.1246 -DE/DX = 0.0 ! ! A45 A(21,22,23) 120.0302 -DE/DX = 0.0 ! ! A46 A(21,22,29) 119.9267 -DE/DX = 0.0 ! ! A47 A(23,22,29) 120.0432 -DE/DX = 0.0 ! ! A48 A(22,23,24) 120.0417 -DE/DX = 0.0 ! ! A49 A(22,23,28) 120.0213 -DE/DX = 0.0 ! ! A50 A(24,23,28) 119.937 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.0156 -DE/DX = 0.0 ! ! A52 A(23,24,27) 120.1479 -DE/DX = 0.0 ! ! A53 A(25,24,27) 119.8363 -DE/DX = 0.0 ! ! A54 A(20,25,24) 120.3359 -DE/DX = 0.0 ! ! A55 A(20,25,26) 120.8916 -DE/DX = 0.0 ! ! A56 A(24,25,26) 118.7725 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 61.5204 -DE/DX = 0.0 ! ! D2 D(19,1,2,6) -119.6939 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -176.7499 -DE/DX = 0.0 ! ! D4 D(32,1,2,6) 2.0358 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -60.6385 -DE/DX = 0.0 ! ! D6 D(33,1,2,6) 118.1473 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) 171.7022 -DE/DX = 0.0 ! ! D8 D(2,1,19,31) -9.7726 -DE/DX = 0.0 ! ! D9 D(32,1,19,20) 52.5573 -DE/DX = 0.0 ! ! D10 D(32,1,19,31) -128.9174 -DE/DX = 0.0 ! ! D11 D(33,1,19,20) -65.276 -DE/DX = 0.0 ! ! D12 D(33,1,19,31) 113.2492 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 178.8529 -DE/DX = 0.0 ! ! D14 D(1,2,3,18) -2.3839 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -0.0158 -DE/DX = 0.0 ! ! D16 D(6,2,3,18) 178.7474 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) -178.9746 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 0.0372 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0102 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -179.9851 -DE/DX = 0.0 ! ! D21 D(18,3,4,5) -178.5864 -DE/DX = 0.0 ! ! D22 D(18,3,4,7) 1.4387 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.034 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) -179.9887 -DE/DX = 0.0 ! ! D25 D(3,4,7,8) -7.4837 -DE/DX = 0.0 ! ! D26 D(3,4,7,12) 172.5169 -DE/DX = 0.0 ! ! D27 D(5,4,7,8) 172.5447 -DE/DX = 0.0 ! ! D28 D(5,4,7,12) -7.4547 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -0.0433 -DE/DX = 0.0 ! ! D30 D(4,7,8,9) 179.6856 -DE/DX = 0.0 ! ! D31 D(4,7,8,17) -0.9048 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) -0.315 -DE/DX = 0.0 ! ! D33 D(12,7,8,17) 179.0945 -DE/DX = 0.0 ! ! D34 D(4,7,12,11) -179.8214 -DE/DX = 0.0 ! ! D35 D(4,7,12,13) 0.2417 -DE/DX = 0.0 ! ! D36 D(8,7,12,11) 0.1793 -DE/DX = 0.0 ! ! D37 D(8,7,12,13) -179.7576 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 0.2115 -DE/DX = 0.0 ! ! D39 D(7,8,9,16) 179.8943 -DE/DX = 0.0 ! ! D40 D(17,8,9,10) -179.2026 -DE/DX = 0.0 ! ! D41 D(17,8,9,16) 0.4802 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.0329 -DE/DX = 0.0 ! ! D43 D(8,9,10,15) 179.877 -DE/DX = 0.0 ! ! D44 D(16,9,10,11) -179.6485 -DE/DX = 0.0 ! ! D45 D(16,9,10,15) 0.1956 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) -0.1681 -DE/DX = 0.0 ! ! D47 D(9,10,11,14) 179.8755 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 179.9879 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) 0.0315 -DE/DX = 0.0 ! ! D50 D(10,11,12,7) 0.0604 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 179.9963 -DE/DX = 0.0 ! ! D52 D(14,11,12,7) -179.983 -DE/DX = 0.0 ! ! D53 D(14,11,12,13) -0.0471 -DE/DX = 0.0 ! ! D54 D(1,19,20,21) 178.8902 -DE/DX = 0.0 ! ! D55 D(1,19,20,25) -0.9805 -DE/DX = 0.0 ! ! D56 D(31,19,20,21) 0.3863 -DE/DX = 0.0 ! ! D57 D(31,19,20,25) -179.4845 -DE/DX = 0.0 ! ! D58 D(19,20,21,22) -179.9646 -DE/DX = 0.0 ! ! D59 D(19,20,21,30) 0.1833 -DE/DX = 0.0 ! ! D60 D(25,20,21,22) -0.0889 -DE/DX = 0.0 ! ! D61 D(25,20,21,30) -179.941 -DE/DX = 0.0 ! ! D62 D(19,20,25,24) 179.8095 -DE/DX = 0.0 ! ! D63 D(19,20,25,26) -0.262 -DE/DX = 0.0 ! ! D64 D(21,20,25,24) -0.0598 -DE/DX = 0.0 ! ! D65 D(21,20,25,26) 179.8688 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 0.1492 -DE/DX = 0.0 ! ! D67 D(20,21,22,29) -179.8267 -DE/DX = 0.0 ! ! D68 D(30,21,22,23) 179.9973 -DE/DX = 0.0 ! ! D69 D(30,21,22,29) 0.0214 -DE/DX = 0.0 ! ! D70 D(21,22,23,24) -0.0608 -DE/DX = 0.0 ! ! D71 D(21,22,23,28) -179.9874 -DE/DX = 0.0 ! ! D72 D(29,22,23,24) 179.9151 -DE/DX = 0.0 ! ! D73 D(29,22,23,28) -0.0114 -DE/DX = 0.0 ! ! D74 D(22,23,24,25) -0.0875 -DE/DX = 0.0 ! ! D75 D(22,23,24,27) -179.919 -DE/DX = 0.0 ! ! D76 D(28,23,24,25) 179.8392 -DE/DX = 0.0 ! ! D77 D(28,23,24,27) 0.0076 -DE/DX = 0.0 ! ! D78 D(23,24,25,20) 0.1477 -DE/DX = 0.0 ! ! D79 D(23,24,25,26) -179.7823 -DE/DX = 0.0 ! ! D80 D(27,24,25,20) 179.9798 -DE/DX = 0.0 ! ! D81 D(27,24,25,26) 0.0498 -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 0.241278D+01 0.613266D+01 0.204564D+02 x 0.277491D-01 0.705312D-01 0.235267D+00 y -0.605237D+00 -0.153836D+01 -0.513141D+01 z -0.233547D+01 -0.593617D+01 -0.198009D+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 0.221059D+03 0.327576D+02 0.364477D+02 aniso 0.186574D+03 0.276474D+02 0.307619D+02 xx 0.169417D+03 0.251049D+02 0.279330D+02 yx -0.550809D+01 -0.816215D+00 -0.908162D+00 yy 0.192538D+03 0.285311D+02 0.317452D+02 zx 0.803871D+02 0.119121D+02 0.132540D+02 zy -0.125486D+02 -0.185951D+01 -0.206898D+01 zz 0.301223D+03 0.446367D+02 0.496650D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.39637836 -2.06480467 -0.22035856 7 1.22062344 -1.41081383 -2.73402519 6 2.55220167 0.60181622 -3.56370318 6 2.83003000 0.21156117 -6.12668257 7 1.65038104 -2.01679208 -6.70189123 7 0.68489185 -2.99068187 -4.67416013 6 4.10251421 1.75199506 -8.04539837 6 5.05201836 4.15293251 -7.47100678 6 6.26382043 5.59014262 -9.30214888 6 6.54338625 4.65918344 -11.74563155 6 5.59746669 2.27776217 -12.33806926 6 4.38939225 0.83403587 -10.50968845 1 3.65268617 -1.01762391 -10.96754878 1 5.80239515 1.53797179 -14.23673538 1 7.48550594 5.78200519 -13.17518059 1 6.98339193 7.44625584 -8.82171917 1 4.83056774 4.91788696 -5.58412350 1 3.13517706 2.10271932 -2.32591299 6 -1.40000051 -0.11797261 0.96467747 6 -2.63375229 -0.80008050 3.40863234 6 -4.23874859 0.98131818 4.52660567 6 -5.43359064 0.44997027 6.79572060 6 -5.03679638 -1.86682333 7.98328984 6 -3.44367617 -3.64917561 6.89147321 6 -2.24886283 -3.12251233 4.61295786 1 -1.02251253 -4.53972652 3.79376232 1 -3.13499792 -5.45179351 7.81033548 1 -5.97133350 -2.28207057 9.75715525 1 -6.67648722 1.83723565 7.64477937 1 -4.52275857 2.76952101 3.57566094 8 -1.74533421 1.90919269 -0.04000223 1 -0.52837747 -3.89769417 -0.38551059 1 2.03036591 -2.29893252 1.02738517 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.241278D+01 0.613266D+01 0.204564D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.241278D+01 0.613266D+01 0.204564D+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 0.221059D+03 0.327576D+02 0.364477D+02 aniso 0.186574D+03 0.276474D+02 0.307619D+02 xx 0.171266D+03 0.253791D+02 0.282380D+02 yx 0.259763D+02 0.384929D+01 0.428291D+01 yy 0.205396D+03 0.304365D+02 0.338652D+02 zx -0.778358D+02 -0.115341D+02 -0.128334D+02 zy -0.369527D+02 -0.547583D+01 -0.609268D+01 zz 0.286515D+03 0.424572D+02 0.472400D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C16H13N3O1\ESSELMAN\19- Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl) ethanone\\0,1\C,0.2100009775,1.0872693518,-0.1588023062\N,0.6303378088 ,1.0865673713,1.2205806479\C,1.3283205497,0.1667496687,1.9208249243\C, 1.4600354861,0.7070921111,3.1835257511\N,0.8340620272,1.9240214207,3.1 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I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 5 hours 25 minutes 46.4 seconds. Elapsed time: 0 days 5 hours 26 minutes 43.3 seconds. File lengths (MBytes): RWF= 1080 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 12:19:06 2025.