Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93692/Gau-90781.inp" -scrdir="/scratch/webmo-1704971/93692/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 90782. 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 22-Jan-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- C15H15O2N E-imine o-vanilin p-toluidine conformer 1 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 N 11 B11 7 A10 8 D9 0 C 12 B12 11 A11 7 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 15 A19 14 D18 0 H 21 B21 16 A20 15 D19 0 H 21 B22 16 A21 15 D20 0 H 21 B23 16 A22 15 D21 0 H 15 B24 14 A23 13 D22 0 H 14 B25 13 A24 18 D23 0 H 11 B26 7 A25 8 D24 0 H 6 B27 7 A26 8 D25 0 H 5 B28 6 A27 7 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.5 B9 1.05 B10 1.54 B11 1.292 B12 1.52 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.54 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.09 B32 1.09 A1 120. A2 120. A3 120. A4 120. 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 120. A18 120. A19 120. A20 109.47122 A21 109.47122 A22 109.47122 A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 109.47122 A30 109.47122 A31 109.47122 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 0. D10 180. D11 0. D12 180. D13 0. D14 0. D15 0. D16 -180. D17 180. D18 180. D19 180. D20 -60. D21 60. D22 180. D23 -180. D24 -180. D25 -180. D26 -180. D27 180. D28 -180. D29 -60. D30 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,31) 1.09 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) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,30) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,29) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,28) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,11) 1.54 estimate D2E/DX2 ! ! R16 R(8,9) 1.5 estimate D2E/DX2 ! ! R17 R(9,10) 1.05 estimate D2E/DX2 ! ! R18 R(11,12) 1.292 estimate D2E/DX2 ! ! R19 R(11,27) 1.09 estimate D2E/DX2 ! ! R20 R(12,13) 1.52 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,18) 1.4245 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,26) 1.09 estimate D2E/DX2 ! ! R25 R(15,16) 1.4245 estimate D2E/DX2 ! ! R26 R(15,25) 1.09 estimate D2E/DX2 ! ! R27 R(16,17) 1.4245 estimate D2E/DX2 ! ! R28 R(16,21) 1.54 estimate D2E/DX2 ! ! R29 R(17,18) 1.4245 estimate D2E/DX2 ! ! R30 R(17,20) 1.09 estimate D2E/DX2 ! ! R31 R(18,19) 1.09 estimate D2E/DX2 ! ! R32 R(21,22) 1.09 estimate D2E/DX2 ! ! R33 R(21,23) 1.09 estimate D2E/DX2 ! ! R34 R(21,24) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,31) 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(31,1,32) 109.4712 estimate D2E/DX2 ! ! A5 A(31,1,33) 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(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,30) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,30) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,29) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,29) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,28) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,28) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,11) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A27 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A28 A(7,11,27) 120.0 estimate D2E/DX2 ! ! A29 A(12,11,27) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A31 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.0 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,26) 120.0 estimate D2E/DX2 ! ! A36 A(15,14,26) 120.0 estimate D2E/DX2 ! ! A37 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A38 A(14,15,25) 120.0 estimate D2E/DX2 ! ! A39 A(16,15,25) 120.0 estimate D2E/DX2 ! ! A40 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A41 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A42 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A43 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A44 A(16,17,20) 120.0 estimate D2E/DX2 ! ! A45 A(18,17,20) 120.0 estimate D2E/DX2 ! ! A46 A(13,18,17) 120.0 estimate D2E/DX2 ! ! A47 A(13,18,19) 120.0 estimate D2E/DX2 ! ! A48 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A49 A(16,21,22) 109.4712 estimate D2E/DX2 ! ! A50 A(16,21,23) 109.4712 estimate D2E/DX2 ! ! A51 A(16,21,24) 109.4712 estimate D2E/DX2 ! ! A52 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! A53 A(22,21,24) 109.4712 estimate D2E/DX2 ! ! A54 A(23,21,24) 109.4712 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,30) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,30) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,29) 180.0 estimate D2E/DX2 ! ! D16 D(30,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(30,4,5,29) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,28) 180.0 estimate D2E/DX2 ! ! D20 D(29,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(29,5,6,28) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D24 D(28,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(28,6,7,11) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(11,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 D(11,7,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,11,12) 180.0 estimate D2E/DX2 ! ! D31 D(6,7,11,27) 0.0 estimate D2E/DX2 ! ! D32 D(8,7,11,12) 0.0 estimate D2E/DX2 ! ! D33 D(8,7,11,27) 180.0 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 180.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D36 D(7,11,12,13) 180.0 estimate D2E/DX2 ! ! D37 D(27,11,12,13) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 180.0 estimate D2E/DX2 ! ! D40 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D41 D(12,13,14,26) 0.0 estimate D2E/DX2 ! ! D42 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(18,13,14,26) -180.0 estimate D2E/DX2 ! ! D44 D(12,13,18,17) 180.0 estimate D2E/DX2 ! ! D45 D(12,13,18,19) 0.0 estimate D2E/DX2 ! ! D46 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D47 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D48 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D49 D(13,14,15,25) 180.0 estimate D2E/DX2 ! ! D50 D(26,14,15,16) 180.0 estimate D2E/DX2 ! ! D51 D(26,14,15,25) 0.0 estimate D2E/DX2 ! ! D52 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D53 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D54 D(25,15,16,17) 180.0 estimate D2E/DX2 ! ! D55 D(25,15,16,21) 0.0 estimate D2E/DX2 ! ! D56 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D57 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D58 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D59 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D60 D(15,16,21,22) 180.0 estimate D2E/DX2 ! ! D61 D(15,16,21,23) -60.0 estimate D2E/DX2 ! ! D62 D(15,16,21,24) 60.0 estimate D2E/DX2 ! ! D63 D(17,16,21,22) 0.0 estimate D2E/DX2 ! ! D64 D(17,16,21,23) 120.0 estimate D2E/DX2 ! ! D65 D(17,16,21,24) -120.0 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D67 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D68 D(20,17,18,13) -180.0 estimate D2E/DX2 ! ! D69 D(20,17,18,19) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 167 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 8 0 0.000000 0.000000 4.424500 10 1 0 0.000000 0.000000 5.474500 11 6 0 2.532691 0.000000 5.926750 12 7 0 1.413786 0.000000 6.572750 13 6 0 1.413786 0.000000 8.092750 14 6 0 2.647440 0.000000 8.805000 15 6 0 2.647440 0.000000 10.229500 16 6 0 1.413786 0.000000 10.941750 17 6 0 0.180133 0.000000 10.229500 18 6 0 0.180133 0.000000 8.805000 19 1 0 -0.763834 0.000000 8.260000 20 1 0 -0.763834 0.000000 10.774500 21 6 0 1.413786 0.000000 12.481750 22 1 0 0.386125 0.000000 12.845083 23 1 0 1.927617 -0.889981 12.845083 24 1 0 1.927617 0.889981 12.845083 25 1 0 3.591407 0.000000 10.774500 26 1 0 3.591407 0.000000 8.260000 27 1 0 3.476659 0.000000 6.471750 28 1 0 4.710312 0.000000 4.219500 29 1 0 4.710312 0.000000 1.705000 30 1 0 2.532691 0.000000 0.447750 31 1 0 -1.027662 0.000000 -0.363333 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 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 O 4.424500 2.924500 2.532973 3.840293 4.349000 10 H 5.474500 3.974500 3.476334 4.681082 4.958100 11 C 6.445222 5.100063 3.878194 4.389000 3.878194 12 N 6.723082 5.266079 4.324273 5.157826 4.921453 13 C 8.215315 6.742636 5.843877 6.649810 6.298592 14 C 9.194398 7.769940 6.692250 7.268156 6.649810 15 C 10.566532 9.122122 8.092627 8.692507 8.057566 16 C 11.032710 9.547012 8.692507 9.470331 9.004501 17 C 10.231086 8.731358 8.057566 9.004501 8.748333 18 C 8.806842 7.307221 6.649810 7.638550 7.471876 19 H 8.295242 6.803017 6.354175 7.487037 7.526129 20 H 10.801541 9.305901 8.770550 9.807376 9.653477 21 C 12.561563 11.072381 10.232393 11.001049 10.498726 22 H 12.850885 11.351652 10.634341 11.509280 11.121226 23 H 13.019368 11.542040 10.650961 11.358432 10.790217 24 H 13.019368 11.542040 10.650961 11.358432 10.790217 25 H 11.357291 9.945580 8.827347 9.297227 8.526295 26 H 9.006987 7.654790 6.432345 6.805110 6.012545 27 H 7.346476 6.066750 4.750285 5.023488 4.231677 28 H 6.323861 5.439000 3.939000 3.454536 2.184034 29 H 5.009398 4.714771 3.454536 2.184034 1.090000 30 H 2.571965 2.742582 2.184034 1.090000 2.184034 31 H 1.090000 2.127933 3.499006 4.036116 5.460037 32 H 1.090000 2.127933 2.870214 2.912384 4.266195 33 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 O 3.840293 2.532973 1.500000 0.000000 10 H 4.174368 2.756397 2.219797 1.050000 0.000000 11 C 2.567982 1.540000 2.567982 2.944704 2.572752 12 N 3.732879 2.455717 2.900521 2.571725 1.790236 13 C 5.005543 3.871225 4.419740 3.931266 2.975571 14 C 5.251093 4.419740 5.304735 5.118371 4.254547 15 C 6.649810 5.843877 6.692250 6.380201 5.442331 16 C 7.638550 6.649810 7.268156 6.668833 5.647089 17 C 7.471876 6.298592 6.649810 5.807794 4.758411 18 C 6.259628 5.005543 5.251093 4.384202 3.335368 19 H 6.445877 5.086172 5.028146 3.910819 2.888331 20 H 8.422145 7.188215 7.393608 6.395775 5.354759 21 C 9.116040 8.171963 8.807997 8.180347 7.148451 22 H 9.773714 8.726463 9.215911 8.429432 7.380690 23 H 9.395349 8.526522 9.235084 8.684123 7.670285 24 H 9.395349 8.526522 9.235084 8.684123 7.670285 25 H 7.102155 6.474892 7.460895 7.295252 6.402203 26 H 4.588836 4.015339 5.126575 5.254452 4.545021 27 H 2.812210 2.288733 3.544946 4.034649 3.616858 28 H 1.090000 2.184034 3.454536 4.714771 4.874635 29 H 2.184034 3.454536 3.939000 5.439000 6.032924 30 H 3.454536 3.939000 3.454536 4.714771 5.628742 31 H 6.267902 5.936279 4.660218 4.896880 5.927595 32 H 5.260704 5.237476 4.208648 4.896880 5.927595 33 H 5.260704 5.237476 4.208648 4.896880 5.927595 11 12 13 14 15 11 C 0.000000 12 N 1.292000 0.000000 13 C 2.437930 1.520000 0.000000 14 C 2.880536 2.550459 1.424500 0.000000 15 C 4.304280 3.859238 2.467306 1.424500 0.000000 16 C 5.138304 4.369000 2.849000 2.467306 1.424500 17 C 4.903895 3.859238 2.467306 2.849000 2.467306 18 C 3.717372 2.550459 1.424500 2.467306 2.849000 19 H 4.038705 2.754786 2.184034 3.454536 3.939000 20 H 5.862402 4.732519 3.454536 3.939000 3.454536 21 C 6.649810 5.909000 4.389000 3.878194 2.567982 22 H 7.243693 6.355962 4.862177 4.629883 3.457575 23 H 7.001537 6.355962 4.862177 4.199105 2.855081 24 H 7.001537 6.355962 4.862177 4.199105 2.855081 25 H 4.962012 4.732519 3.454536 2.184034 1.090000 26 H 2.562213 2.754786 2.184034 1.090000 2.184034 27 H 1.090000 2.065344 2.623563 2.476219 3.848154 28 H 2.767081 4.050292 5.086172 5.028146 6.354175 29 H 4.750285 5.878952 7.188215 7.393608 8.770550 30 H 5.479000 6.226361 7.726446 8.358038 9.782423 31 H 7.227812 7.353225 8.801478 9.877485 11.212247 32 H 6.665809 7.050620 8.550283 9.455300 10.842162 33 H 6.665809 7.050620 8.550283 9.455300 10.842162 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 H 3.454536 2.184034 1.090000 0.000000 20 H 2.184034 1.090000 2.184034 2.514500 0.000000 21 C 1.540000 2.567982 3.878194 4.750285 2.767081 22 H 2.163046 2.623682 4.045331 4.727092 2.368485 23 H 2.163046 3.269104 4.490884 5.390637 3.510455 24 H 2.163046 3.269104 4.490884 5.390637 3.510455 25 H 2.184034 3.454536 3.939000 5.029000 4.355242 26 H 3.454536 3.939000 3.454536 4.355242 5.029000 27 H 4.923042 4.998777 4.038705 4.602132 6.041146 28 H 7.487037 7.526129 6.445877 6.803817 8.540158 29 H 9.807376 9.653477 8.422145 8.540158 10.593494 30 H 10.553482 10.060674 8.682059 8.479288 10.840150 31 H 11.565707 10.661467 9.247546 8.627368 11.140958 32 H 11.375715 10.635391 9.217470 8.762783 11.246147 33 H 11.375715 10.635391 9.217470 8.762783 11.246147 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 1.090000 1.779963 0.000000 24 H 1.090000 1.779963 1.779963 0.000000 25 H 2.767081 3.815908 2.801353 2.801353 0.000000 26 H 4.750285 5.594357 4.958150 4.958150 2.514500 27 H 6.354175 7.083134 6.618986 6.618986 4.304280 28 H 8.895609 9.648797 9.106928 9.106928 6.649810 29 H 11.269668 11.949898 11.516810 11.516810 9.138259 30 H 12.085905 12.581797 12.443957 12.443957 10.380879 31 H 13.075046 13.283865 13.564218 13.564218 12.057659 32 H 12.907291 13.238982 13.402587 13.283865 11.589429 33 H 12.907291 13.238982 13.283865 13.402587 11.589429 26 27 28 29 30 26 H 0.000000 27 H 1.791928 0.000000 28 H 4.192563 2.567982 0.000000 29 H 6.649810 4.923800 2.514500 0.000000 30 H 7.883662 6.097512 4.355242 2.514500 0.000000 31 H 9.782519 8.185797 7.343481 6.099373 3.651571 32 H 9.199208 7.502585 6.277331 4.762407 2.350685 33 H 9.199208 7.502585 6.277331 4.762407 2.350685 31 32 33 31 H 0.000000 32 H 1.779963 0.000000 33 H 1.779963 1.779963 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570118 -5.835555 0.000000 2 8 0 1.570118 -4.335555 0.000000 3 6 0 0.271079 -3.585555 0.000000 4 6 0 -0.962574 -4.297805 0.000000 5 6 0 -2.196227 -3.585555 0.000000 6 6 0 -2.196227 -2.161055 0.000000 7 6 0 -0.962574 -1.448805 0.000000 8 6 0 0.271079 -2.161055 0.000000 9 8 0 1.570118 -1.411055 0.000000 10 1 0 1.570118 -0.361055 0.000000 11 6 0 -0.962574 0.091195 0.000000 12 7 0 0.156331 0.737195 0.000000 13 6 0 0.156331 2.257195 0.000000 14 6 0 -1.077322 2.969445 0.000000 15 6 0 -1.077322 4.393945 0.000000 16 6 0 0.156331 5.106195 0.000000 17 6 0 1.389984 4.393945 0.000000 18 6 0 1.389984 2.969445 0.000000 19 1 0 2.333952 2.424445 0.000000 20 1 0 2.333952 4.938945 0.000000 21 6 0 0.156331 6.646195 0.000000 22 1 0 1.183993 7.009529 0.000000 23 1 0 -0.357500 7.009529 -0.889981 24 1 0 -0.357500 7.009529 0.889981 25 1 0 -2.021290 4.938945 0.000000 26 1 0 -2.021290 2.424445 0.000000 27 1 0 -1.906541 0.636195 0.000000 28 1 0 -3.140195 -1.616055 0.000000 29 1 0 -3.140195 -4.130555 0.000000 30 1 0 -0.962574 -5.387805 0.000000 31 1 0 2.597779 -6.198888 0.000000 32 1 0 1.056287 -6.198888 0.889981 33 1 0 1.056287 -6.198888 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799410 0.1497949 0.1343284 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1151.9165592069 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 4.23D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.746701659 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0117 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16088 -19.13297 -14.35171 -10.26221 -10.25873 Alpha occ. eigenvalues -- -10.25158 -10.23674 -10.23671 -10.21465 -10.21075 Alpha occ. eigenvalues -- -10.20506 -10.20452 -10.20407 -10.20300 -10.20230 Alpha occ. eigenvalues -- -10.20190 -10.19906 -10.18972 -0.99313 -0.96270 Alpha occ. eigenvalues -- -0.91890 -0.84663 -0.83821 -0.77060 -0.74642 Alpha occ. eigenvalues -- -0.74559 -0.73667 -0.68822 -0.68501 -0.63613 Alpha occ. eigenvalues -- -0.61587 -0.59409 -0.58466 -0.56465 -0.52348 Alpha occ. eigenvalues -- -0.51058 -0.48759 -0.47196 -0.46406 -0.45731 Alpha occ. eigenvalues -- -0.44974 -0.44394 -0.44347 -0.42652 -0.42622 Alpha occ. eigenvalues -- -0.42272 -0.41410 -0.39546 -0.39522 -0.38848 Alpha occ. eigenvalues -- -0.37190 -0.36726 -0.35434 -0.35070 -0.33354 Alpha occ. eigenvalues -- -0.33012 -0.30783 -0.30398 -0.29733 -0.25535 Alpha occ. eigenvalues -- -0.25365 -0.25141 -0.22247 -0.20608 Alpha virt. eigenvalues -- -0.06034 -0.01481 0.00355 0.00499 0.04564 Alpha virt. eigenvalues -- 0.04833 0.08628 0.09037 0.10336 0.11020 Alpha virt. eigenvalues -- 0.11965 0.12759 0.13897 0.14444 0.15586 Alpha virt. eigenvalues -- 0.15795 0.16127 0.16580 0.17071 0.17342 Alpha virt. eigenvalues -- 0.17914 0.18864 0.19011 0.20261 0.20832 Alpha virt. eigenvalues -- 0.22216 0.24601 0.27258 0.28733 0.30537 Alpha virt. eigenvalues -- 0.31042 0.31435 0.33087 0.33322 0.34985 Alpha virt. eigenvalues -- 0.37187 0.42262 0.46163 0.49053 0.49781 Alpha virt. eigenvalues -- 0.50367 0.50557 0.51748 0.52321 0.52792 Alpha virt. eigenvalues -- 0.53163 0.53915 0.54380 0.55470 0.56071 Alpha virt. eigenvalues -- 0.56602 0.56993 0.57400 0.58124 0.58367 Alpha virt. eigenvalues -- 0.59264 0.59601 0.60249 0.60667 0.60797 Alpha virt. eigenvalues -- 0.61308 0.62026 0.62449 0.66072 0.66605 Alpha virt. eigenvalues -- 0.66632 0.67553 0.69219 0.70453 0.71331 Alpha virt. eigenvalues -- 0.73296 0.73321 0.74099 0.76745 0.78250 Alpha virt. eigenvalues -- 0.80090 0.81176 0.82220 0.83297 0.84301 Alpha virt. eigenvalues -- 0.84407 0.84791 0.86338 0.87196 0.87626 Alpha virt. eigenvalues -- 0.88404 0.88559 0.90229 0.91090 0.91810 Alpha virt. eigenvalues -- 0.92490 0.93821 0.95462 0.95803 0.97558 Alpha virt. eigenvalues -- 0.98854 0.99110 0.99661 1.02337 1.03601 Alpha virt. eigenvalues -- 1.05259 1.06378 1.07048 1.07078 1.09538 Alpha virt. eigenvalues -- 1.11020 1.13449 1.14896 1.16361 1.16804 Alpha virt. eigenvalues -- 1.19396 1.21127 1.23981 1.24874 1.25839 Alpha virt. eigenvalues -- 1.27708 1.28755 1.31354 1.32628 1.32912 Alpha virt. eigenvalues -- 1.35331 1.37073 1.38008 1.38941 1.41887 Alpha virt. eigenvalues -- 1.41961 1.42465 1.44392 1.45888 1.46857 Alpha virt. eigenvalues -- 1.47352 1.47671 1.49716 1.50122 1.54339 Alpha virt. eigenvalues -- 1.55668 1.56444 1.63601 1.66274 1.68584 Alpha virt. eigenvalues -- 1.70681 1.71614 1.74622 1.76231 1.76762 Alpha virt. eigenvalues -- 1.78812 1.79764 1.79971 1.80855 1.82469 Alpha virt. eigenvalues -- 1.83190 1.86546 1.87809 1.89303 1.89580 Alpha virt. eigenvalues -- 1.90386 1.91723 1.93780 1.95263 1.96773 Alpha virt. eigenvalues -- 1.96807 1.96959 1.98634 2.00692 2.03982 Alpha virt. eigenvalues -- 2.06278 2.08356 2.09724 2.10851 2.11428 Alpha virt. eigenvalues -- 2.13959 2.15800 2.17643 2.19559 2.19682 Alpha virt. eigenvalues -- 2.20603 2.26079 2.26170 2.26621 2.27098 Alpha virt. eigenvalues -- 2.27266 2.28111 2.29318 2.31666 2.31845 Alpha virt. eigenvalues -- 2.32551 2.35582 2.36913 2.39025 2.41700 Alpha virt. eigenvalues -- 2.41800 2.44053 2.46166 2.50959 2.51582 Alpha virt. eigenvalues -- 2.56574 2.59679 2.59815 2.61227 2.61591 Alpha virt. eigenvalues -- 2.64061 2.67378 2.70802 2.72808 2.75436 Alpha virt. eigenvalues -- 2.77769 2.78925 2.80290 2.81817 2.84922 Alpha virt. eigenvalues -- 2.89583 2.91669 2.97223 3.04828 3.11904 Alpha virt. eigenvalues -- 3.15901 3.33537 3.35853 3.90380 4.03168 Alpha virt. eigenvalues -- 4.04686 4.07673 4.09085 4.10387 4.13187 Alpha virt. eigenvalues -- 4.14916 4.15913 4.23658 4.24984 4.31273 Alpha virt. eigenvalues -- 4.31945 4.38835 4.42280 4.46388 4.68477 Alpha virt. eigenvalues -- 4.82104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895035 0.227826 -0.024798 -0.006134 0.000274 -0.000004 2 O 0.227826 8.248315 0.239943 -0.049418 0.003088 0.000032 3 C -0.024798 0.239943 4.697113 0.471688 -0.003260 -0.038014 4 C -0.006134 -0.049418 0.471688 5.073008 0.482912 -0.034328 5 C 0.000274 0.003088 -0.003260 0.482912 4.915831 0.512628 6 C -0.000004 0.000032 -0.038014 -0.034328 0.512628 5.030135 7 C -0.000042 0.002352 -0.040998 -0.032474 -0.010669 0.476285 8 C 0.003126 -0.038068 0.454901 -0.053976 -0.035689 -0.026634 9 O 0.000004 0.001459 -0.046781 0.002616 -0.000143 0.003695 10 H 0.000000 0.000016 0.002128 -0.000078 0.000005 -0.000045 11 C 0.000001 -0.000018 0.004655 0.000279 0.004640 -0.050532 12 N -0.000000 0.000000 -0.000117 0.000002 -0.000094 0.003626 13 C -0.000000 -0.000000 0.000005 0.000000 0.000001 -0.000061 14 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000015 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000004 27 H -0.000000 0.000000 -0.000131 0.000007 0.000076 -0.002659 28 H -0.000000 0.000001 0.000192 0.004368 -0.039441 0.354746 29 H -0.000005 -0.000031 0.002854 -0.036943 0.358374 -0.035990 30 H 0.005141 -0.008484 -0.043505 0.358214 -0.040378 0.004204 31 H 0.384130 -0.024675 0.002358 0.000114 0.000001 0.000000 32 H 0.360673 -0.031689 -0.004722 0.003266 -0.000106 -0.000003 33 H 0.360673 -0.031689 -0.004722 0.003266 -0.000106 -0.000003 7 8 9 10 11 12 1 C -0.000042 0.003126 0.000004 0.000000 0.000001 -0.000000 2 O 0.002352 -0.038068 0.001459 0.000016 -0.000018 0.000000 3 C -0.040998 0.454901 -0.046781 0.002128 0.004655 -0.000117 4 C -0.032474 -0.053976 0.002616 -0.000078 0.000279 0.000002 5 C -0.010669 -0.035689 -0.000143 0.000005 0.004640 -0.000094 6 C 0.476285 -0.026634 0.003695 -0.000045 -0.050532 0.003626 7 C 4.929087 0.424453 -0.042574 -0.006456 0.364066 -0.044014 8 C 0.424453 4.758274 0.279161 -0.014254 -0.047273 -0.004111 9 O -0.042574 0.279161 8.362636 0.201538 -0.013218 -0.049092 10 H -0.006456 -0.014254 0.201538 0.308005 -0.005060 0.077696 11 C 0.364066 -0.047273 -0.013218 -0.005060 4.900489 0.448381 12 N -0.044014 -0.004111 -0.049092 0.077696 0.448381 7.017091 13 C 0.004496 0.000479 0.000668 -0.002233 -0.034295 0.254046 14 C 0.000662 -0.000024 -0.000035 0.000370 -0.008296 -0.048372 15 C -0.000003 -0.000000 0.000000 -0.000006 0.000526 0.004359 16 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000165 17 C 0.000001 -0.000000 -0.000000 0.000019 -0.000127 0.003314 18 C -0.000153 0.000008 0.000096 -0.000638 0.003110 -0.045420 19 H -0.000012 -0.000001 -0.000151 0.002113 -0.000024 -0.001408 20 H -0.000000 -0.000000 -0.000000 -0.000001 0.000001 -0.000061 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 0.000005 -0.000084 26 H 0.000240 -0.000003 -0.000002 -0.000004 -0.001552 -0.009786 27 H -0.055494 0.003421 -0.000350 0.000988 0.334858 -0.053387 28 H -0.041289 0.003800 -0.000028 0.000003 -0.006565 0.000104 29 H 0.003030 0.000592 0.000001 -0.000000 -0.000120 0.000001 30 H 0.000304 0.003393 -0.000023 0.000001 0.000002 -0.000000 31 H 0.000002 0.000040 -0.000001 -0.000000 -0.000000 0.000000 32 H -0.000004 -0.000236 -0.000000 0.000000 0.000000 -0.000000 33 H -0.000004 -0.000236 -0.000000 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.000005 -0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 C -0.000061 -0.000015 -0.000000 -0.000000 -0.000000 0.000001 7 C 0.004496 0.000662 -0.000003 0.000000 0.000001 -0.000153 8 C 0.000479 -0.000024 -0.000000 0.000000 -0.000000 0.000008 9 O 0.000668 -0.000035 0.000000 0.000000 -0.000000 0.000096 10 H -0.002233 0.000370 -0.000006 0.000001 0.000019 -0.000638 11 C -0.034295 -0.008296 0.000526 0.000001 -0.000127 0.003110 12 N 0.254046 -0.048372 0.004359 0.000165 0.003314 -0.045420 13 C 4.633509 0.497066 -0.017814 -0.026319 -0.019387 0.531763 14 C 0.497066 5.034628 0.489038 -0.024556 -0.038690 -0.064667 15 C -0.017814 0.489038 4.987355 0.531431 -0.029063 -0.037967 16 C -0.026319 -0.024556 0.531431 4.654148 0.552111 -0.029493 17 C -0.019387 -0.038690 -0.029063 0.552111 4.953786 0.491236 18 C 0.531763 -0.064667 -0.037967 -0.029493 0.491236 4.997176 19 H -0.035677 0.005654 0.000322 0.003526 -0.038363 0.345189 20 H 0.003067 0.000305 0.005310 -0.037903 0.354645 -0.040658 21 C 0.000277 0.005699 -0.063369 0.351254 -0.050174 0.006458 22 H 0.000003 -0.000146 0.003565 -0.030385 -0.002991 0.000146 23 H 0.000026 -0.000034 -0.002651 -0.028113 0.000683 -0.000182 24 H 0.000026 -0.000034 -0.002651 -0.028113 0.000683 -0.000182 25 H 0.002949 -0.038639 0.355988 -0.044975 0.004803 0.000385 26 H -0.043065 0.345134 -0.036526 0.002928 0.000579 0.004284 27 H -0.019550 0.006277 -0.000472 -0.000014 0.000014 -0.000025 28 H -0.000010 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 4 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 C -0.000012 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 O -0.000151 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.002113 -0.000001 -0.000000 0.000000 0.000000 0.000000 11 C -0.000024 0.000001 -0.000000 0.000000 -0.000000 -0.000000 12 N -0.001408 -0.000061 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.035677 0.003067 0.000277 0.000003 0.000026 0.000026 14 C 0.005654 0.000305 0.005699 -0.000146 -0.000034 -0.000034 15 C 0.000322 0.005310 -0.063369 0.003565 -0.002651 -0.002651 16 C 0.003526 -0.037903 0.351254 -0.030385 -0.028113 -0.028113 17 C -0.038363 0.354645 -0.050174 -0.002991 0.000683 0.000683 18 C 0.345189 -0.040658 0.006458 0.000146 -0.000182 -0.000182 19 H 0.577934 -0.004344 -0.000145 -0.000006 0.000002 0.000002 20 H -0.004344 0.585687 -0.009263 0.006671 0.000120 0.000120 21 C -0.000145 -0.009263 5.186568 0.367224 0.366049 0.366049 22 H -0.000006 0.006671 0.367224 0.550348 -0.026235 -0.026235 23 H 0.000002 0.000120 0.366049 -0.026235 0.551460 -0.030037 24 H 0.000002 0.000120 0.366049 -0.026235 -0.030037 0.551460 25 H 0.000015 -0.000147 -0.006711 0.000022 0.001889 0.001889 26 H -0.000140 0.000013 -0.000146 0.000002 -0.000000 -0.000000 27 H 0.000039 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000005 0.005141 2 O 0.000000 0.000000 0.000000 0.000001 -0.000031 -0.008484 3 C -0.000000 -0.000000 -0.000131 0.000192 0.002854 -0.043505 4 C 0.000000 0.000000 0.000007 0.004368 -0.036943 0.358214 5 C -0.000000 -0.000000 0.000076 -0.039441 0.358374 -0.040378 6 C 0.000000 -0.000004 -0.002659 0.354746 -0.035990 0.004204 7 C -0.000000 0.000240 -0.055494 -0.041289 0.003030 0.000304 8 C 0.000000 -0.000003 0.003421 0.003800 0.000592 0.003393 9 O -0.000000 -0.000002 -0.000350 -0.000028 0.000001 -0.000023 10 H 0.000000 -0.000004 0.000988 0.000003 -0.000000 0.000001 11 C 0.000005 -0.001552 0.334858 -0.006565 -0.000120 0.000002 12 N -0.000084 -0.009786 -0.053387 0.000104 0.000001 -0.000000 13 C 0.002949 -0.043065 -0.019550 -0.000010 -0.000000 0.000000 14 C -0.038639 0.345134 0.006277 0.000001 -0.000000 0.000000 15 C 0.355988 -0.036526 -0.000472 -0.000000 -0.000000 0.000000 16 C -0.044975 0.002928 -0.000014 -0.000000 -0.000000 -0.000000 17 C 0.004803 0.000579 0.000014 -0.000000 -0.000000 0.000000 18 C 0.000385 0.004284 -0.000025 -0.000000 0.000000 -0.000000 19 H 0.000015 -0.000140 0.000039 0.000000 0.000000 -0.000000 20 H -0.000147 0.000013 0.000000 0.000000 0.000000 -0.000000 21 C -0.006711 -0.000146 0.000000 0.000000 0.000000 -0.000000 22 H 0.000022 0.000002 0.000000 0.000000 0.000000 0.000000 23 H 0.001889 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H 0.001889 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H 0.593652 -0.004000 0.000052 0.000000 0.000000 -0.000000 26 H -0.004000 0.592166 0.011494 -0.000003 0.000000 -0.000000 27 H 0.000052 0.011494 0.625442 0.005665 0.000002 -0.000000 28 H 0.000000 -0.000003 0.005665 0.590110 -0.004025 -0.000150 29 H 0.000000 0.000000 0.000002 -0.004025 0.581611 -0.004326 30 H -0.000000 -0.000000 -0.000000 -0.000150 -0.004326 0.578835 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000150 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000003 0.002572 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000003 0.002572 31 32 33 1 C 0.384130 0.360673 0.360673 2 O -0.024675 -0.031689 -0.031689 3 C 0.002358 -0.004722 -0.004722 4 C 0.000114 0.003266 0.003266 5 C 0.000001 -0.000106 -0.000106 6 C 0.000000 -0.000003 -0.000003 7 C 0.000002 -0.000004 -0.000004 8 C 0.000040 -0.000236 -0.000236 9 O -0.000001 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 16 C 0.000000 -0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 21 C 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000003 0.000003 30 H -0.000150 0.002572 0.002572 31 H 0.527243 -0.033254 -0.033254 32 H -0.033254 0.596177 -0.047317 33 H -0.033254 -0.047317 0.596177 Mulliken charges: 1 1 C -0.205899 2 O -0.538960 3 C 0.331211 4 C -0.186392 5 C -0.147944 6 C -0.197061 7 C 0.069207 8 C 0.288855 9 O -0.699477 10 H 0.435893 11 C 0.106067 12 N -0.552840 13 C 0.270031 14 C -0.161325 15 C -0.187371 16 C 0.154306 17 C -0.183077 18 C -0.160470 19 H 0.145473 20 H 0.136438 21 C -0.519770 22 H 0.158017 23 H 0.167023 24 H 0.167023 25 H 0.132908 26 H 0.138391 27 H 0.143746 28 H 0.132519 29 H 0.134970 30 H 0.141776 31 H 0.177447 32 H 0.154641 33 H 0.154641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280831 2 O -0.538960 3 C 0.331211 4 C -0.044615 5 C -0.012974 6 C -0.064542 7 C 0.069207 8 C 0.288855 9 O -0.263584 11 C 0.249813 12 N -0.552840 13 C 0.270031 14 C -0.022933 15 C -0.054464 16 C 0.154306 17 C -0.046639 18 C -0.014997 21 C -0.027706 Electronic spatial extent (au): = 7696.3957 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8402 Y= 1.0691 Z= -0.0000 Tot= 3.0348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.0812 YY= -70.3341 ZZ= -110.0817 XY= 3.7970 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2488 YY= 22.4983 ZZ= -17.2494 XY= 3.7970 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0519 YYY= -98.0969 ZZZ= 0.0000 XYY= 16.9571 XXY= 7.5059 XXZ= -0.0000 XZZ= 7.3381 YZZ= -9.0340 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1073.7495 YYYY= -7478.2535 ZZZZ= -122.5193 XXXY= 6.1316 XXXZ= 0.0000 YYYX= -178.6962 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1565.7473 XXZZ= -229.6750 YYZZ= -1609.7564 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -28.4459 N-N= 1.151916559207D+03 E-N=-4.129229932255D+03 KE= 7.766253432646D+02 Symmetry A' KE= 7.479365924137D+02 Symmetry A" KE= 2.868875085094D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020293299 -0.000000000 0.039652497 2 8 0.035359980 -0.000000000 0.011266847 3 6 -0.032242612 0.000000000 -0.045826508 4 6 -0.000819413 0.000000000 0.025859441 5 6 -0.015602555 0.000000000 0.017654841 6 6 -0.013498828 0.000000000 -0.020239401 7 6 0.006677822 -0.000000000 0.023759468 8 6 -0.060091894 0.000000000 0.051869774 9 8 0.034077309 -0.000000000 -0.033083766 10 1 0.036797728 -0.000000000 -0.049535216 11 6 -0.023392243 0.000000000 -0.033029097 12 7 -0.001340815 0.000000000 0.054623258 13 6 0.013611287 -0.000000000 -0.024547891 14 6 -0.018453231 0.000000000 0.022551195 15 6 -0.019805958 0.000000000 -0.021719122 16 6 -0.003674895 0.000000000 -0.000423860 17 6 0.024503351 -0.000000000 -0.018036221 18 6 0.016418905 -0.000000000 0.006141645 19 1 0.003269647 -0.000000000 -0.000017621 20 1 0.002491453 -0.000000000 -0.001768430 21 6 -0.001560441 -0.000000000 -0.024810051 22 1 -0.000755454 0.000000000 0.004048530 23 1 0.001548514 -0.001537261 0.004831450 24 1 0.001548514 0.001537261 0.004831450 25 1 -0.002041288 0.000000000 -0.001068689 26 1 -0.002445218 0.000000000 0.006350073 27 1 0.006223945 -0.000000000 -0.010316032 28 1 -0.002622491 0.000000000 -0.000624978 29 1 -0.003013183 0.000000000 0.001326960 30 1 -0.000393797 0.000000000 0.005013456 31 1 -0.003271666 0.000000000 0.010334585 32 1 0.001102114 0.003312505 -0.002534293 33 1 0.001102114 -0.003312505 -0.002534293 ------------------------------------------------------------------- Cartesian Forces: Max 0.060091894 RMS 0.017629457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102688782 RMS 0.016549875 Search for a local minimum. Step number 1 out of a maximum of 167 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 0.00369 0.00369 Eigenvalues --- 0.00369 0.01151 0.01198 0.01293 0.01491 Eigenvalues --- 0.01501 0.01524 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 --- 0.03120 0.07243 0.07243 0.09988 0.09988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22084 0.22978 0.23475 Eigenvalues --- 0.24000 0.24913 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.30367 0.32377 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 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 0.38396 Eigenvalues --- 0.38656 0.38679 0.38761 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.69465 RFO step: Lambda=-1.08021868D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.06126920 RMS(Int)= 0.00118351 Iteration 2 RMS(Cart)= 0.00178981 RMS(Int)= 0.00001972 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00001964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001964 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04492 0.00000 -0.05845 -0.05845 2.77614 R2 2.05980 -0.00036 0.00000 -0.00044 -0.00044 2.05936 R3 2.05980 0.00407 0.00000 0.00501 0.00501 2.06481 R4 2.05980 0.00407 0.00000 0.00501 0.00501 2.06481 R5 2.83459 -0.07536 0.00000 -0.09806 -0.09806 2.73653 R6 2.69191 -0.02802 0.00000 -0.03024 -0.03023 2.66168 R7 2.69191 -0.02939 0.00000 -0.03128 -0.03129 2.66063 R8 2.69191 -0.02338 0.00000 -0.02539 -0.02538 2.66654 R9 2.05980 -0.00501 0.00000 -0.00617 -0.00617 2.05363 R10 2.69191 -0.03082 0.00000 -0.03304 -0.03304 2.65888 R11 2.05980 -0.00327 0.00000 -0.00403 -0.00403 2.05577 R12 2.69191 -0.01761 0.00000 -0.01851 -0.01851 2.67340 R13 2.05980 -0.00258 0.00000 -0.00318 -0.00318 2.05662 R14 2.69191 -0.00950 0.00000 -0.00973 -0.00974 2.68217 R15 2.91018 -0.03236 0.00000 -0.04624 -0.04624 2.86394 R16 2.83459 -0.10269 0.00000 -0.13361 -0.13361 2.70098 R17 1.98421 -0.04954 0.00000 -0.05491 -0.05491 1.92930 R18 2.44153 -0.00604 0.00000 -0.00423 -0.00423 2.43730 R19 2.05980 0.00023 0.00000 0.00029 0.00029 2.06009 R20 2.87238 -0.04364 0.00000 -0.05955 -0.05955 2.81283 R21 2.69191 -0.01795 0.00000 -0.01910 -0.01910 2.67281 R22 2.69191 -0.02892 0.00000 -0.03092 -0.03092 2.66099 R23 2.69191 -0.02838 0.00000 -0.03022 -0.03022 2.66169 R24 2.05980 -0.00529 0.00000 -0.00652 -0.00652 2.05328 R25 2.69191 -0.02161 0.00000 -0.02306 -0.02306 2.66886 R26 2.05980 -0.00230 0.00000 -0.00284 -0.00284 2.05697 R27 2.69191 -0.02428 0.00000 -0.02601 -0.02601 2.66591 R28 2.91018 -0.01110 0.00000 -0.01586 -0.01586 2.89432 R29 2.69191 -0.02573 0.00000 -0.02759 -0.02759 2.66433 R30 2.05980 -0.00304 0.00000 -0.00375 -0.00375 2.05605 R31 2.05980 -0.00282 0.00000 -0.00348 -0.00348 2.05632 R32 2.05980 0.00206 0.00000 0.00254 0.00254 2.06234 R33 2.05980 0.00360 0.00000 0.00443 0.00443 2.06423 R34 2.05980 0.00360 0.00000 0.00443 0.00443 2.06423 A1 1.91063 -0.01852 0.00000 -0.04027 -0.04030 1.87034 A2 1.91063 0.00497 0.00000 0.01114 0.01105 1.92169 A3 1.91063 0.00497 0.00000 0.01114 0.01105 1.92169 A4 1.91063 0.00380 0.00000 0.00651 0.00648 1.91712 A5 1.91063 0.00380 0.00000 0.00651 0.00648 1.91712 A6 1.91063 0.00099 0.00000 0.00497 0.00484 1.91547 A7 2.09440 -0.02877 0.00000 -0.04514 -0.04514 2.04925 A8 2.09440 0.01504 0.00000 0.02379 0.02379 2.11819 A9 2.09440 -0.01676 0.00000 -0.02611 -0.02611 2.06829 A10 2.09440 0.00172 0.00000 0.00232 0.00232 2.09671 A11 2.09440 0.00125 0.00000 0.00085 0.00086 2.09525 A12 2.09440 -0.00103 0.00000 -0.00128 -0.00128 2.09311 A13 2.09440 -0.00022 0.00000 0.00043 0.00042 2.09482 A14 2.09440 0.00041 0.00000 -0.00027 -0.00026 2.09414 A15 2.09440 -0.00057 0.00000 -0.00064 -0.00064 2.09375 A16 2.09440 0.00016 0.00000 0.00091 0.00090 2.09530 A17 2.09440 0.00346 0.00000 0.00614 0.00614 2.10053 A18 2.09440 -0.00094 0.00000 -0.00141 -0.00141 2.09299 A19 2.09440 -0.00252 0.00000 -0.00473 -0.00473 2.08967 A20 2.09440 -0.00763 0.00000 -0.01098 -0.01099 2.08340 A21 2.09440 -0.01721 0.00000 -0.02750 -0.02749 2.06690 A22 2.09440 0.02484 0.00000 0.03848 0.03849 2.13288 A23 2.09440 0.00080 0.00000 0.00195 0.00194 2.09634 A24 2.09440 -0.01507 0.00000 -0.02401 -0.02400 2.07040 A25 2.09440 0.01428 0.00000 0.02205 0.02206 2.11645 A26 2.09440 -0.07301 0.00000 -0.15305 -0.15305 1.94134 A27 2.09440 0.02723 0.00000 0.04663 0.04663 2.14103 A28 2.09440 -0.02602 0.00000 -0.04932 -0.04932 2.04507 A29 2.09440 -0.00121 0.00000 0.00269 0.00269 2.09709 A30 2.09440 0.01106 0.00000 0.01735 0.01735 2.11175 A31 2.09440 0.02862 0.00000 0.04500 0.04500 2.13939 A32 2.09440 -0.02455 0.00000 -0.03844 -0.03843 2.05596 A33 2.09440 -0.00406 0.00000 -0.00656 -0.00656 2.08783 A34 2.09440 0.00082 0.00000 0.00142 0.00141 2.09581 A35 2.09440 0.00399 0.00000 0.00852 0.00853 2.10292 A36 2.09440 -0.00482 0.00000 -0.00994 -0.00994 2.08446 A37 2.09440 0.00405 0.00000 0.00686 0.00686 2.10125 A38 2.09440 -0.00193 0.00000 -0.00323 -0.00322 2.09117 A39 2.09440 -0.00212 0.00000 -0.00364 -0.00363 2.09076 A40 2.09440 -0.00747 0.00000 -0.01206 -0.01206 2.08234 A41 2.09440 0.00255 0.00000 0.00417 0.00417 2.09857 A42 2.09440 0.00492 0.00000 0.00789 0.00789 2.10228 A43 2.09440 0.00481 0.00000 0.00765 0.00766 2.10206 A44 2.09440 -0.00211 0.00000 -0.00321 -0.00321 2.09118 A45 2.09440 -0.00270 0.00000 -0.00444 -0.00445 2.08995 A46 2.09440 0.00186 0.00000 0.00268 0.00269 2.09709 A47 2.09440 -0.00263 0.00000 -0.00490 -0.00491 2.08949 A48 2.09440 0.00077 0.00000 0.00222 0.00222 2.09661 A49 1.91063 0.00372 0.00000 0.00797 0.00793 1.91856 A50 1.91063 0.00394 0.00000 0.00818 0.00815 1.91878 A51 1.91063 0.00394 0.00000 0.00818 0.00815 1.91878 A52 1.91063 -0.00362 0.00000 -0.00743 -0.00746 1.90317 A53 1.91063 -0.00362 0.00000 -0.00743 -0.00746 1.90317 A54 1.91063 -0.00436 0.00000 -0.00948 -0.00951 1.90112 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00365 0.00000 -0.00987 -0.00996 -1.05715 D3 1.04720 0.00365 0.00000 0.00987 0.00996 1.05715 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D60 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -1.04720 0.00026 0.00000 0.00079 0.00080 -1.04640 D62 1.04720 -0.00026 0.00000 -0.00079 -0.00080 1.04640 D63 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.09440 0.00026 0.00000 0.00079 0.00080 2.09519 D65 -2.09440 -0.00026 0.00000 -0.00079 -0.00080 -2.09519 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.102689 0.000450 NO RMS Force 0.016550 0.000300 NO Maximum Displacement 0.304456 0.001800 NO RMS Displacement 0.061462 0.001200 NO Predicted change in Energy=-4.851300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078244 0.000000 0.047003 2 8 0 0.012560 0.000000 1.514606 3 6 0 1.266960 0.000000 2.238139 4 6 0 2.502887 -0.000000 1.562595 5 6 0 3.708713 -0.000000 2.295467 6 6 0 3.676668 -0.000000 3.702119 7 6 0 2.439898 0.000000 4.388986 8 6 0 1.230789 0.000000 3.645618 9 8 0 -0.040988 0.000000 4.297897 10 1 0 0.064348 0.000000 5.313389 11 6 0 2.456341 0.000000 5.904429 12 7 0 1.378267 0.000000 6.612414 13 6 0 1.437982 0.000000 8.099702 14 6 0 2.659423 0.000000 8.812854 15 6 0 2.654551 0.000000 10.221352 16 6 0 1.433873 0.000000 10.931656 17 6 0 0.218290 0.000000 10.215738 18 6 0 0.219694 0.000000 8.805837 19 1 0 -0.720928 0.000000 8.258732 20 1 0 -0.726907 0.000000 10.754611 21 6 0 1.432694 0.000000 12.463264 22 1 0 0.406397 0.000000 12.834404 23 1 0 1.946551 -0.888886 12.836155 24 1 0 1.946551 0.888886 12.836155 25 1 0 3.597092 -0.000000 10.765823 26 1 0 3.607597 -0.000000 8.282234 27 1 0 3.431509 -0.000000 6.391745 28 1 0 4.607334 -0.000000 4.266294 29 1 0 4.662506 -0.000000 1.772271 30 1 0 2.526899 -0.000000 0.476128 31 1 0 -0.947578 0.000000 -0.320799 32 1 0 0.598697 0.893669 -0.305660 33 1 0 0.598697 -0.893669 -0.305660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.469072 0.000000 3 C 2.492814 1.448109 0.000000 4 C 2.859356 2.490790 1.408501 0.000000 5 C 4.270351 3.777736 2.442426 1.411070 0.000000 6 C 5.129184 4.267424 2.819562 2.440354 1.407017 7 C 4.942694 3.762184 2.449882 2.827092 2.448002 8 C 3.778675 2.454647 1.407943 2.440742 2.821882 9 O 4.252566 2.783807 2.439945 3.735396 4.250881 10 H 5.266404 3.799136 3.302035 4.473805 4.731728 11 C 6.321771 5.024203 3.854388 4.342084 3.820085 12 N 6.692883 5.277576 4.375691 5.173533 4.905814 13 C 8.166692 6.737605 5.864057 6.623277 6.232605 14 C 9.137977 7.763396 6.720553 7.251949 6.601314 15 C 10.495463 9.098767 8.102907 8.660086 7.995681 16 C 10.968746 9.523706 8.695119 9.429851 8.930771 17 C 10.169699 8.703564 8.046228 8.949652 8.655273 18 C 8.759976 7.294173 6.650670 7.594572 7.386350 19 H 8.250525 6.783896 6.340287 7.431772 7.428476 20 H 10.737836 9.269547 8.746759 9.742932 9.551536 21 C 12.489919 11.040376 10.226468 10.953077 10.419422 22 H 12.791611 11.326648 10.631152 11.465119 11.044206 23 H 12.955427 11.519892 10.656918 11.322226 10.723873 24 H 12.955427 11.519892 10.656918 11.322226 10.723873 25 H 11.281640 9.921386 8.840300 9.268047 8.471091 26 H 8.959651 7.663229 6.481486 6.809841 5.987621 27 H 7.176360 5.956148 4.683771 4.917624 4.105647 28 H 6.189917 5.355720 3.907878 3.426176 2.166028 29 H 4.898164 4.657079 3.427355 2.169773 1.087867 30 H 2.485973 2.720356 2.166133 1.086732 2.169488 31 H 1.089765 2.071370 3.384131 3.931016 5.340964 32 H 1.092652 2.110822 2.777794 2.813355 4.151712 33 H 1.092652 2.110822 2.777794 2.813355 4.151712 6 7 8 9 10 6 C 0.000000 7 C 1.414704 0.000000 8 C 2.446532 1.419345 0.000000 9 O 3.765092 2.482558 1.429295 0.000000 10 H 3.955382 2.549070 2.035201 1.020940 0.000000 11 C 2.517810 1.515533 2.569865 2.969444 2.463931 12 N 3.708432 2.463878 2.970459 2.715009 1.847660 13 C 4.934618 3.843599 4.458901 4.079347 3.106511 14 C 5.210989 4.429312 5.361094 5.260899 4.356681 15 C 6.598873 5.836316 6.728104 6.507938 5.549528 16 C 7.569434 6.619564 7.288868 6.795732 5.782778 17 C 7.374795 6.235911 6.647679 5.923518 4.904765 18 C 6.164301 4.943469 5.258343 4.515470 3.495901 19 H 6.332580 4.996575 5.008994 4.018772 3.048230 20 H 8.314392 7.109841 7.373625 6.493045 5.498452 21 C 9.043953 8.136857 8.819957 8.297286 7.279635 22 H 9.700170 8.686784 9.225693 8.548222 7.528789 23 H 9.338846 8.508125 9.261124 8.811486 7.805435 24 H 9.338846 8.508125 9.261124 8.811486 7.805435 25 H 7.064152 6.480984 7.503114 7.420896 6.496870 26 H 4.580635 4.064591 5.210319 5.402509 4.622624 27 H 2.700776 2.234802 3.519146 4.054927 3.535622 28 H 1.088316 2.170906 3.433118 4.648429 4.662095 29 H 2.167069 3.433246 3.909746 5.338693 5.803668 30 H 3.424761 3.913825 3.424262 4.604342 5.428006 31 H 6.129235 5.801471 4.525234 4.706831 5.724340 32 H 5.131749 5.121364 4.100096 4.732926 5.714708 33 H 5.131749 5.121364 4.100096 4.732926 5.714708 11 12 13 14 15 11 C 0.000000 12 N 1.289762 0.000000 13 C 2.419975 1.488487 0.000000 14 C 2.915506 2.546232 1.414392 0.000000 15 C 4.321471 3.827968 2.445698 1.408507 0.000000 16 C 5.130151 4.319600 2.831957 2.447712 1.412299 17 C 4.857597 3.785431 2.442387 2.815530 2.436268 18 C 3.663435 2.480604 1.408138 2.439739 2.816419 19 H 3.954463 2.667767 2.164759 3.425467 3.904579 20 H 5.801493 4.646455 3.425680 3.903543 3.423248 21 C 6.638235 5.851103 4.363565 3.851020 2.553254 22 H 7.226813 6.297435 4.845779 4.609663 3.447062 23 H 7.007056 6.312529 4.845900 4.181537 2.851066 24 H 7.007056 6.312529 4.845900 4.181537 2.851066 25 H 4.993442 4.708927 3.430737 2.166405 1.088500 26 H 2.641845 2.785357 2.177279 1.086551 2.160666 27 H 1.090151 2.065066 2.625122 2.541237 3.907628 28 H 2.703749 3.991385 4.973913 4.946268 6.267063 29 H 4.684218 5.849206 7.101685 7.319983 8.684403 30 H 5.428760 6.242865 7.700950 8.337780 9.746061 31 H 7.095078 7.312933 8.751899 9.820085 11.140570 32 H 6.543294 7.018983 8.494302 9.391089 10.763047 33 H 6.543294 7.018983 8.494302 9.391089 10.763047 16 17 18 19 20 16 C 0.000000 17 C 1.410737 0.000000 18 C 2.448130 1.409902 0.000000 19 H 3.433320 2.170715 1.088160 0.000000 20 H 2.168021 1.088017 2.166512 2.495886 0.000000 21 C 1.531608 2.554633 3.853329 4.724000 2.753792 22 H 2.162443 2.625414 4.032891 4.712498 2.368527 23 H 2.163348 3.262451 4.473882 5.371998 3.502902 24 H 2.163348 3.262451 4.473882 5.371998 3.502902 25 H 2.169567 3.423287 3.904916 4.993075 4.324014 26 H 3.427027 3.902030 3.428126 4.328588 4.990047 27 H 4.959974 4.994767 4.017909 4.552842 6.027190 28 H 7.382270 7.393212 6.313385 6.658073 8.399546 29 H 9.711766 9.541655 8.319232 8.429444 10.475122 30 H 10.512506 10.009479 8.643335 8.433108 10.781209 31 H 11.501698 10.600842 9.200978 8.582524 11.077608 32 H 11.303692 10.566133 9.163060 8.711422 11.175217 33 H 11.303692 10.566133 9.163060 8.711422 11.175217 21 22 23 24 25 21 C 0.000000 22 H 1.091343 0.000000 23 H 1.092344 1.778256 0.000000 24 H 1.092344 1.778256 1.777771 0.000000 25 H 2.750623 3.802574 2.792970 2.792970 0.000000 26 H 4.712878 5.565064 4.928224 4.928224 2.483611 27 H 6.392074 7.117525 6.672754 6.672754 4.377211 28 H 8.790259 9.542557 9.017339 9.017339 6.577573 29 H 11.168214 11.852647 11.426988 11.426988 9.056438 30 H 12.036973 12.538880 12.405531 12.405531 10.345199 31 H 13.003767 13.224697 13.500798 13.500798 11.981954 32 H 12.827300 13.171823 13.330474 13.210755 11.505076 33 H 12.827300 13.171823 13.210755 13.330474 11.505076 26 27 28 29 30 26 H 0.000000 27 H 1.898672 0.000000 28 H 4.138508 2.429014 0.000000 29 H 6.594880 4.780679 2.494633 0.000000 30 H 7.880558 5.984384 4.323606 2.498160 0.000000 31 H 9.734567 8.014652 7.204059 5.987820 3.564700 32 H 9.143525 7.326576 6.145778 4.650913 2.264465 33 H 9.143525 7.326576 6.145778 4.650913 2.264465 31 32 33 31 H 0.000000 32 H 1.786012 0.000000 33 H 1.786012 1.787339 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748064 -5.302857 0.000000 2 8 0 2.480869 -3.858289 0.000000 3 6 0 1.095551 -3.436491 0.000000 4 6 0 0.043950 -4.373514 -0.000000 5 6 0 -1.296155 -3.931658 -0.000000 6 6 0 -1.582367 -2.554058 -0.000000 7 6 0 -0.532500 -1.605815 -0.000000 8 6 0 0.813172 -2.057156 0.000000 9 8 0 1.904948 -1.134708 0.000000 10 1 0 1.573169 -0.169181 0.000000 11 6 0 -0.890499 -0.133172 -0.000000 12 7 0 0.000000 0.799832 0.000000 13 6 0 -0.393802 2.235281 0.000000 14 6 0 -1.744669 2.654402 -0.000000 15 6 0 -2.057770 4.027668 -0.000000 16 6 0 -1.028868 4.995112 0.000000 17 6 0 0.316916 4.571974 0.000000 18 6 0 0.633712 3.198124 0.000000 19 1 0 1.673532 2.877396 0.000000 20 1 0 1.116128 5.310243 0.000000 21 6 0 -1.373348 6.487479 0.000000 22 1 0 -0.457277 7.080643 0.000000 23 1 0 -1.958098 6.734792 -0.888886 24 1 0 -1.958098 6.734792 0.888886 25 1 0 -3.098865 4.345396 -0.000000 26 1 0 -2.548643 1.923500 -0.000000 27 1 0 -1.950483 0.121513 -0.000000 28 1 0 -2.616340 -2.214454 -0.000000 29 1 0 -2.107278 -4.656594 -0.000000 30 1 0 0.265734 -5.437375 -0.000000 31 1 0 3.830425 -5.429681 0.000000 32 1 0 2.320620 -5.763872 0.893669 33 1 0 2.320620 -5.763872 -0.893669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3390789 0.1505142 0.1355381 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1162.7881605239 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.83D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993434 0.000000 -0.000000 -0.114410 Ang= -13.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.793363570 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007831579 -0.000000000 0.029795369 2 8 0.030859636 -0.000000000 0.007935405 3 6 -0.026332471 0.000000000 -0.040006654 4 6 -0.000349331 0.000000000 0.014198322 5 6 -0.006383739 0.000000000 0.011279278 6 6 -0.005027535 0.000000000 -0.014068261 7 6 0.004724231 -0.000000000 0.021448151 8 6 -0.046786905 0.000000000 0.038815436 9 8 0.036595878 -0.000000000 -0.012094453 10 1 0.013645634 -0.000000000 -0.026443814 11 6 -0.013541075 0.000000000 -0.022997347 12 7 -0.003069189 0.000000000 0.031806691 13 6 0.006497992 -0.000000000 -0.027974259 14 6 -0.009545212 0.000000000 0.012603468 15 6 -0.010764519 0.000000000 -0.013823249 16 6 -0.002982083 0.000000000 0.004738634 17 6 0.013287879 -0.000000000 -0.010614473 18 6 0.006241809 -0.000000000 0.005382094 19 1 0.002319484 -0.000000000 -0.000613749 20 1 0.000958426 -0.000000000 -0.000693093 21 6 -0.001106245 -0.000000000 -0.018134810 22 1 -0.000355171 0.000000000 0.003089017 23 1 0.001026397 -0.000740904 0.003642273 24 1 0.001026397 0.000740904 0.003642273 25 1 -0.000737598 0.000000000 -0.000618764 26 1 -0.000504627 0.000000000 0.002564076 27 1 0.005762512 -0.000000000 -0.006330123 28 1 -0.001402592 0.000000000 0.000111321 29 1 -0.001581897 0.000000000 0.000469702 30 1 0.000719305 -0.000000000 0.003063119 31 1 -0.001844437 0.000000000 0.004674411 32 1 0.000408734 0.001944531 -0.002422995 33 1 0.000408734 -0.001944531 -0.002422995 ------------------------------------------------------------------- Cartesian Forces: Max 0.046786905 RMS 0.012480659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062292220 RMS 0.009713610 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-02 DEPred=-4.85D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0097D-01 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01144 0.01235 0.01287 0.01489 Eigenvalues --- 0.01500 0.01526 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 --- 0.03120 0.07147 0.07151 0.09882 0.10213 Eigenvalues --- 0.15355 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16630 Eigenvalues --- 0.19914 0.22002 0.22085 0.22921 0.23001 Eigenvalues --- 0.23625 0.24040 0.24914 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25866 0.28393 Eigenvalues --- 0.28586 0.30277 0.32278 0.32377 0.34650 Eigenvalues --- 0.34801 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35875 0.38316 Eigenvalues --- 0.38598 0.38736 0.38863 0.40382 0.41536 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.51705 0.69445 RFO step: Lambda=-3.14600253D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.94662. Iteration 1 RMS(Cart)= 0.33879668 RMS(Int)= 0.01356062 Iteration 2 RMS(Cart)= 0.02762969 RMS(Int)= 0.00012683 Iteration 3 RMS(Cart)= 0.00013877 RMS(Int)= 0.00011406 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011406 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77614 -0.02929 -0.05533 -0.06339 -0.11872 2.65742 R2 2.05936 0.00016 -0.00042 0.00149 0.00107 2.06043 R3 2.06481 0.00257 0.00474 0.00503 0.00977 2.07458 R4 2.06481 0.00257 0.00474 0.00503 0.00977 2.07458 R5 2.73653 -0.05139 -0.09283 -0.11843 -0.21126 2.52527 R6 2.66168 -0.01129 -0.02862 -0.00260 -0.03125 2.63044 R7 2.66063 -0.00927 -0.02962 0.00763 -0.02201 2.63861 R8 2.66654 -0.00859 -0.02402 0.00130 -0.02272 2.64382 R9 2.05363 -0.00305 -0.00585 -0.00561 -0.01145 2.04218 R10 2.65888 -0.01719 -0.03127 -0.02393 -0.05518 2.60370 R11 2.05577 -0.00161 -0.00382 -0.00177 -0.00559 2.05018 R12 2.67340 -0.00823 -0.01752 -0.00751 -0.02502 2.64839 R13 2.05662 -0.00114 -0.00301 -0.00074 -0.00375 2.05287 R14 2.68217 -0.01222 -0.00922 -0.03719 -0.04641 2.63576 R15 2.86394 -0.03439 -0.04377 -0.12974 -0.17350 2.69044 R16 2.70098 -0.06229 -0.12648 -0.11991 -0.24639 2.45459 R17 1.92930 -0.02489 -0.05198 -0.02736 -0.07935 1.84995 R18 2.43730 -0.00466 -0.00400 -0.00661 -0.01061 2.42668 R19 2.06009 0.00233 0.00027 0.01122 0.01149 2.07158 R20 2.81283 -0.03657 -0.05637 -0.11048 -0.16685 2.64598 R21 2.67281 -0.00980 -0.01808 -0.01299 -0.03110 2.64171 R22 2.66099 -0.01305 -0.02927 -0.00926 -0.03854 2.62245 R23 2.66169 -0.01537 -0.02861 -0.02005 -0.04867 2.61302 R24 2.05328 -0.00169 -0.00617 0.00173 -0.00444 2.04884 R25 2.66886 -0.00940 -0.02183 -0.00549 -0.02730 2.64156 R26 2.05697 -0.00095 -0.00268 -0.00031 -0.00300 2.05397 R27 2.66591 -0.01202 -0.02462 -0.01229 -0.03688 2.62903 R28 2.89432 -0.00776 -0.01501 -0.02024 -0.03525 2.85907 R29 2.66433 -0.01340 -0.02611 -0.01577 -0.04187 2.62246 R30 2.05605 -0.00118 -0.00355 -0.00003 -0.00357 2.05248 R31 2.05632 -0.00170 -0.00329 -0.00306 -0.00635 2.04997 R32 2.06234 0.00138 0.00240 0.00297 0.00537 2.06771 R33 2.06423 0.00233 0.00419 0.00474 0.00893 2.07317 R34 2.06423 0.00233 0.00419 0.00474 0.00893 2.07317 A1 1.87034 -0.00939 -0.03815 -0.01418 -0.05223 1.81810 A2 1.92169 0.00376 0.01046 0.01670 0.02679 1.94848 A3 1.92169 0.00376 0.01046 0.01670 0.02679 1.94848 A4 1.91712 0.00096 0.00614 -0.00761 -0.00138 1.91573 A5 1.91712 0.00096 0.00614 -0.00761 -0.00138 1.91573 A6 1.91547 -0.00021 0.00458 -0.00420 -0.00035 1.91512 A7 2.04925 -0.00799 -0.04273 0.02462 -0.01811 2.03114 A8 2.11819 0.01572 0.02252 0.06454 0.08708 2.20527 A9 2.06829 -0.01382 -0.02472 -0.04841 -0.07310 1.99519 A10 2.09671 -0.00190 0.00219 -0.01613 -0.01399 2.08272 A11 2.09525 0.00179 0.00081 0.01213 0.01293 2.10818 A12 2.09311 -0.00009 -0.00121 0.00373 0.00253 2.09564 A13 2.09482 -0.00170 0.00040 -0.01586 -0.01545 2.07937 A14 2.09414 0.00010 -0.00024 0.00049 0.00027 2.09441 A15 2.09375 -0.00041 -0.00061 -0.00222 -0.00284 2.09091 A16 2.09530 0.00031 0.00085 0.00173 0.00257 2.09786 A17 2.10053 -0.00102 0.00581 -0.01978 -0.01392 2.08661 A18 2.09299 0.00136 -0.00133 0.01488 0.01352 2.10651 A19 2.08967 -0.00034 -0.00448 0.00490 0.00040 2.09007 A20 2.08340 0.00203 -0.01041 0.03277 0.02238 2.10578 A21 2.06690 0.00512 -0.02602 0.08264 0.05660 2.12351 A22 2.13288 -0.00715 0.03643 -0.11540 -0.07898 2.05390 A23 2.09634 -0.00100 0.00184 -0.00948 -0.00767 2.08867 A24 2.07040 0.00088 -0.02272 0.04744 0.02474 2.09513 A25 2.11645 0.00012 0.02088 -0.03797 -0.01707 2.09938 A26 1.94134 -0.03145 -0.14488 0.00265 -0.14223 1.79911 A27 2.14103 -0.00407 0.04414 -0.11589 -0.07175 2.06927 A28 2.04507 -0.00645 -0.04669 0.02714 -0.01955 2.02553 A29 2.09709 0.01052 0.00255 0.08875 0.09130 2.18838 A30 2.11175 0.00747 0.01643 0.02028 0.03671 2.14846 A31 2.13939 0.01446 0.04260 0.01967 0.06229 2.20168 A32 2.05596 -0.01223 -0.03638 -0.01549 -0.05185 2.00411 A33 2.08783 -0.00223 -0.00621 -0.00418 -0.01044 2.07739 A34 2.09581 0.00001 0.00134 -0.00301 -0.00172 2.09409 A35 2.10292 0.00204 0.00807 0.00281 0.01090 2.11382 A36 2.08446 -0.00205 -0.00941 0.00020 -0.00918 2.07527 A37 2.10125 0.00343 0.00649 0.01283 0.01933 2.12058 A38 2.09117 -0.00189 -0.00305 -0.00854 -0.01160 2.07957 A39 2.09076 -0.00154 -0.00344 -0.00429 -0.00773 2.08303 A40 2.08234 -0.00510 -0.01141 -0.01429 -0.02566 2.05668 A41 2.09857 0.00165 0.00395 0.00428 0.00820 2.10677 A42 2.10228 0.00345 0.00747 0.01001 0.01745 2.11974 A43 2.10206 0.00266 0.00725 0.00514 0.01244 2.11449 A44 2.09118 -0.00120 -0.00304 -0.00254 -0.00560 2.08558 A45 2.08995 -0.00146 -0.00421 -0.00261 -0.00684 2.08311 A46 2.09709 0.00123 0.00255 0.00351 0.00606 2.10314 A47 2.08949 -0.00236 -0.00465 -0.01177 -0.01641 2.07308 A48 2.09661 0.00113 0.00210 0.00825 0.01035 2.10697 A49 1.91856 0.00287 0.00751 0.01314 0.02037 1.93894 A50 1.91878 0.00305 0.00771 0.01317 0.02065 1.93943 A51 1.91878 0.00305 0.00771 0.01317 0.02065 1.93943 A52 1.90317 -0.00282 -0.00706 -0.01175 -0.01908 1.88409 A53 1.90317 -0.00282 -0.00706 -0.01175 -0.01908 1.88409 A54 1.90112 -0.00348 -0.00900 -0.01666 -0.02586 1.87526 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05715 -0.00231 -0.00942 -0.00822 -0.01828 -1.07543 D3 1.05715 0.00231 0.00942 0.00822 0.01828 1.07543 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D61 -1.04640 0.00024 0.00075 0.00203 0.00281 -1.04359 D62 1.04640 -0.00024 -0.00075 -0.00203 -0.00281 1.04359 D63 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.09519 0.00024 0.00075 0.00203 0.00281 2.09800 D65 -2.09519 -0.00024 -0.00075 -0.00203 -0.00281 -2.09800 D66 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062292 0.000450 NO RMS Force 0.009714 0.000300 NO Maximum Displacement 1.520123 0.001800 NO RMS Displacement 0.342289 0.001200 NO Predicted change in Energy=-3.687000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161624 0.000000 0.614595 2 8 0 0.016335 0.000000 2.009537 3 6 0 1.279041 0.000000 2.446929 4 6 0 2.425627 -0.000000 1.657680 5 6 0 3.696992 -0.000000 2.241602 6 6 0 3.825034 -0.000000 3.613456 7 6 0 2.675423 -0.000000 4.415017 8 6 0 1.405838 0.000000 3.837454 9 8 0 0.345125 0.000000 4.587160 10 1 0 0.714555 0.000000 5.493729 11 6 0 2.755341 -0.000000 5.836491 12 7 0 1.663703 0.000000 6.512770 13 6 0 1.631474 0.000000 7.912592 14 6 0 2.741033 0.000000 8.762944 15 6 0 2.560936 0.000000 10.133914 16 6 0 1.284097 0.000000 10.702842 17 6 0 0.189961 0.000000 9.843560 18 6 0 0.358912 0.000000 8.466137 19 1 0 -0.499254 0.000000 7.802556 20 1 0 -0.814497 0.000000 10.256761 21 6 0 1.107777 0.000000 12.205487 22 1 0 0.047969 0.000000 12.477606 23 1 0 1.573077 -0.884414 12.658117 24 1 0 1.573077 0.884414 12.658117 25 1 0 3.433137 0.000000 10.782486 26 1 0 3.750340 -0.000000 8.366981 27 1 0 3.765647 -0.000000 6.261937 28 1 0 4.806664 -0.000000 4.078769 29 1 0 4.579893 -0.000000 1.611114 30 1 0 2.341399 -0.000000 0.580295 31 1 0 -1.244060 0.000000 0.483616 32 1 0 0.268319 0.897787 0.151626 33 1 0 0.268319 -0.897787 0.151626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406247 0.000000 3 C 2.330872 1.336315 0.000000 4 C 2.789604 2.434849 1.391967 0.000000 5 C 4.187609 3.687966 2.426653 1.399048 0.000000 6 C 4.988648 4.132644 2.800511 2.404870 1.377816 7 C 4.742577 3.585678 2.413142 2.768628 2.401528 8 C 3.583819 2.296084 1.396294 2.406529 2.792155 9 O 4.004756 2.598508 2.335121 3.593096 4.091046 10 H 4.957180 3.553464 3.098650 4.200361 4.412625 11 C 5.981378 4.706138 3.697106 4.191797 3.716171 12 N 6.174163 4.795095 4.083997 4.914512 4.730449 13 C 7.515049 6.120028 5.477014 6.305124 6.035436 14 C 8.649914 7.282341 6.483014 7.112260 6.591036 15 C 9.900999 8.513549 7.793138 8.477314 7.973658 16 C 10.191312 8.785259 8.255915 9.116909 8.798559 17 C 9.235660 7.835947 7.476379 8.485683 8.371919 18 C 7.868778 6.465682 6.089130 7.115222 7.063116 19 H 7.195886 5.815919 5.643145 6.805470 6.966541 20 H 9.664244 8.288968 8.085567 9.189265 9.197625 21 C 11.660195 10.254201 9.760061 10.629814 10.294806 22 H 11.864863 10.468118 10.105941 11.078089 10.866975 23 H 12.199910 10.798051 10.253634 11.068813 10.667567 24 H 12.199910 10.798051 10.253634 11.068813 10.667567 25 H 10.784633 9.414838 8.609393 9.180259 8.544959 26 H 8.683487 7.372916 6.415164 6.838828 6.125611 27 H 6.878657 5.669237 4.553844 4.795292 4.020921 28 H 6.056764 5.218139 3.886776 3.395734 2.146289 29 H 4.845104 4.580917 3.405027 2.154769 1.084910 30 H 2.503258 2.729223 2.147772 1.080673 2.144195 31 H 1.090331 1.979148 3.196973 3.852924 5.244474 32 H 1.097821 2.078785 2.663830 2.779963 4.114586 33 H 1.097821 2.078785 2.663830 2.779963 4.114586 6 7 8 9 10 6 C 0.000000 7 C 1.401465 0.000000 8 C 2.429544 1.394785 0.000000 9 O 3.613567 2.336648 1.298912 0.000000 10 H 3.634626 2.237995 1.794748 0.978951 0.000000 11 C 2.467007 1.423719 2.411909 2.714769 2.069370 12 N 3.616265 2.328980 2.687715 2.333800 1.392597 13 C 4.826414 3.650049 4.081380 3.565556 2.586821 14 C 5.262346 4.348422 5.103254 4.814306 3.846346 15 C 6.641862 5.720044 6.401536 5.972964 4.994041 16 C 7.530986 6.439917 6.866467 6.187345 5.240156 17 C 7.213040 5.970478 6.127942 5.258690 4.381350 18 C 5.963431 4.666669 4.745604 3.879001 2.993609 19 H 6.020634 4.642628 4.399024 3.324417 2.608451 20 H 8.103009 6.804816 6.792451 5.786977 5.002447 21 C 9.011463 7.946630 8.373339 7.656405 6.723267 22 H 9.635320 8.479909 8.746202 7.896040 7.015617 23 H 9.362659 8.363376 8.866468 8.211602 7.269643 24 H 9.362659 8.363376 8.866468 8.211602 7.269643 25 H 7.179734 6.412394 7.234875 6.922275 5.946566 26 H 4.754112 4.095542 5.100324 5.087488 4.179900 27 H 2.649146 2.144691 3.383314 3.808523 3.146316 28 H 1.086331 2.157603 3.409377 4.490411 4.329834 29 H 2.139903 3.389525 3.877011 5.175916 5.478643 30 H 3.376572 3.849242 3.388858 4.476615 5.175756 31 H 5.957483 5.551419 4.274364 4.400521 5.379350 32 H 5.043858 4.977616 3.960466 4.526133 5.435366 33 H 5.043858 4.977616 3.960466 4.526133 5.435366 11 12 13 14 15 11 C 0.000000 12 N 1.284145 0.000000 13 C 2.360778 1.400192 0.000000 14 C 2.926488 2.494779 1.397934 0.000000 15 C 4.301819 3.730645 2.407939 1.382749 0.000000 16 C 5.083890 4.207232 2.811791 2.426081 1.397854 17 C 4.757918 3.642262 2.409688 2.770505 2.388687 18 C 3.557796 2.349068 1.387742 2.400540 2.762316 19 H 3.802342 2.518319 2.133568 3.379616 3.847076 20 H 5.681773 4.489871 3.387906 3.856590 3.377668 21 C 6.578645 5.719796 4.324720 3.810331 2.530431 22 H 7.171770 6.179795 4.831857 4.588171 3.436261 23 H 6.979579 6.209322 4.827588 4.161572 2.851254 24 H 6.979579 6.209322 4.827588 4.161572 2.851254 25 H 4.992222 4.621836 3.388552 2.134844 1.086913 26 H 2.719081 2.791442 2.167039 1.084199 2.129962 27 H 1.096231 2.116857 2.698028 2.702752 4.055064 28 H 2.701390 3.975244 4.977954 5.119406 6.458179 29 H 4.602477 5.703543 6.957140 7.384448 8.758671 30 H 5.272470 5.971058 7.366585 8.192402 9.556142 31 H 6.681951 6.693713 7.966077 9.188484 10.373343 32 H 6.269687 6.573984 7.930750 9.004172 10.281449 33 H 6.269687 6.573984 7.930750 9.004172 10.281449 16 17 18 19 20 16 C 0.000000 17 C 1.391222 0.000000 18 C 2.420499 1.387746 0.000000 19 H 3.404702 2.154232 1.084799 0.000000 20 H 2.145480 1.086127 2.140847 2.474369 0.000000 21 C 1.512954 2.533986 3.813599 4.687040 2.737274 22 H 2.162822 2.637871 4.023503 4.706968 2.382436 23 H 2.165363 3.258363 4.452986 5.352870 3.499887 24 H 2.165363 3.258363 4.452986 5.352870 3.499887 25 H 2.150516 3.376355 3.849199 4.933932 4.280045 26 H 3.396852 3.854424 3.392877 4.286913 4.940547 27 H 5.087212 5.060984 4.057627 4.534632 6.077528 28 H 7.502454 7.385578 6.247519 6.482234 8.352547 29 H 9.670666 9.329773 8.050343 8.008226 10.190518 30 H 10.177615 9.509825 8.131221 7.760823 10.178098 31 H 10.527305 9.469159 8.141877 7.356740 9.782581 32 H 10.637950 9.733742 8.363332 7.741571 10.202562 33 H 10.637950 9.733742 8.363332 7.741571 10.202562 21 22 23 24 25 21 C 0.000000 22 H 1.094186 0.000000 23 H 1.097072 1.772209 0.000000 24 H 1.097072 1.772209 1.768828 0.000000 25 H 2.726211 3.785868 2.785678 2.785678 0.000000 26 H 4.660178 5.532160 4.892495 4.892495 2.436244 27 H 6.510765 7.242629 6.819140 6.819140 4.532762 28 H 8.928902 9.653271 9.211052 9.211052 6.842981 29 H 11.148826 11.773657 11.483005 11.483005 9.242787 30 H 11.690462 12.116346 12.134508 12.134508 10.260438 31 H 11.955475 12.063381 12.527447 12.527447 11.311185 32 H 12.116363 12.360597 12.700037 12.574374 11.128220 33 H 12.116363 12.360597 12.574374 12.700037 11.128220 26 27 28 29 30 26 H 0.000000 27 H 2.105100 0.000000 28 H 4.416399 2.418664 0.000000 29 H 6.806607 4.721562 2.478053 0.000000 30 H 7.913128 5.857434 4.279820 2.464435 0.000000 31 H 9.332281 7.647624 7.038209 5.932088 3.586762 32 H 8.967861 7.097409 6.068364 4.639589 2.299443 33 H 8.967861 7.097409 6.068364 4.639589 2.299443 31 32 33 31 H 0.000000 32 H 1.789840 0.000000 33 H 1.789840 1.795573 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323080 -5.361866 -0.000000 2 8 0 1.263006 -3.956902 -0.000000 3 6 0 0.041535 -3.414918 -0.000000 4 6 0 -1.167335 -4.104994 0.000000 5 6 0 -2.385118 -3.416271 0.000000 6 6 0 -2.397391 -2.038509 0.000000 7 6 0 -1.184472 -1.336418 0.000000 8 6 0 0.032071 -2.018656 -0.000000 9 8 0 1.152049 -1.360764 -0.000000 10 1 0 0.860130 -0.426350 -0.000000 11 6 0 -1.144621 0.086742 0.000000 12 7 0 -0.000000 0.668868 0.000000 13 6 0 0.149780 2.061026 -0.000000 14 6 0 -0.884373 3.001636 0.000000 15 6 0 -0.589672 4.352616 0.000000 16 6 0 0.730470 4.812202 -0.000000 17 6 0 1.748505 3.863990 -0.000000 18 6 0 1.464368 2.505644 -0.000000 19 1 0 2.263719 1.772276 -0.000000 20 1 0 2.784141 4.191297 -0.000000 21 6 0 1.032474 6.294707 -0.000000 22 1 0 2.111406 6.476779 -0.000000 23 1 0 0.606869 6.784848 -0.884414 24 1 0 0.606869 6.784848 0.884414 25 1 0 -1.404270 5.072207 0.000000 26 1 0 -1.923391 2.691914 0.000000 27 1 0 -2.115589 0.595607 0.000000 28 1 0 -3.336434 -1.492329 0.000000 29 1 0 -3.317891 -3.970313 0.000000 30 1 0 -1.173968 -5.185646 0.000000 31 1 0 2.390675 -5.583368 -0.000000 32 1 0 0.855742 -5.787056 0.897787 33 1 0 0.855742 -5.787056 -0.897787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3012387 0.1690609 0.1499058 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1206.5053888440 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.43D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.987825 0.000000 -0.000000 0.155567 Ang= 17.90 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.800118041 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008982230 0.000000000 -0.002820133 2 8 -0.013234188 0.000000000 -0.006658044 3 6 0.017660250 -0.000000000 -0.009160181 4 6 -0.007267501 0.000000000 -0.002687267 5 6 0.008956169 -0.000000000 0.002018677 6 6 0.007666903 -0.000000000 -0.005507185 7 6 0.016123520 -0.000000000 0.000996885 8 6 0.005790777 -0.000000000 -0.009182834 9 8 -0.045741716 0.000000000 -0.040739301 10 1 -0.006995903 0.000000000 0.037860252 11 6 0.016498657 -0.000000000 -0.007575776 12 7 0.019164447 -0.000000000 0.036617157 13 6 -0.002061561 0.000000000 -0.005305344 14 6 0.005930058 -0.000000000 -0.001053649 15 6 0.003922304 -0.000000000 0.003674866 16 6 -0.000590565 0.000000000 0.008104583 17 6 -0.006266763 0.000000000 0.001348986 18 6 -0.008712746 0.000000000 0.005291503 19 1 -0.000705702 0.000000000 -0.000359974 20 1 -0.000982482 0.000000000 0.000508349 21 6 0.000139478 -0.000000000 -0.002454877 22 1 0.000109505 -0.000000000 0.000605674 23 1 -0.000022979 0.000365739 0.000730004 24 1 -0.000022979 -0.000365739 0.000730004 25 1 0.000750282 -0.000000000 0.000551417 26 1 0.000907767 -0.000000000 -0.000877457 27 1 -0.002469441 0.000000000 0.004735338 28 1 0.000525950 -0.000000000 0.000845847 29 1 0.000092144 -0.000000000 -0.001147644 30 1 0.000067669 -0.000000000 -0.002454187 31 1 -0.000658649 -0.000000000 -0.004710200 32 1 0.000204761 -0.000060651 -0.000962744 33 1 0.000204761 0.000060651 -0.000962744 ------------------------------------------------------------------- Cartesian Forces: Max 0.045741716 RMS 0.009518872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090752228 RMS 0.016584245 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.75D-03 DEPred=-3.69D-02 R= 1.83D-01 Trust test= 1.83D-01 RLast= 5.29D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01129 0.01299 0.01326 0.01484 Eigenvalues --- 0.01495 0.01523 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 --- 0.03120 0.06897 0.06922 0.09584 0.10432 Eigenvalues --- 0.14993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.17587 Eigenvalues --- 0.20249 0.22013 0.22148 0.22891 0.22976 Eigenvalues --- 0.23599 0.24049 0.24917 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25616 0.27435 0.28498 Eigenvalues --- 0.29201 0.31850 0.32371 0.33237 0.34795 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34900 0.36832 0.38183 Eigenvalues --- 0.38633 0.38714 0.40304 0.41235 0.41555 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.48692 0.68592 0.80458 RFO step: Lambda=-2.89474458D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.41660. Iteration 1 RMS(Cart)= 0.21297568 RMS(Int)= 0.00816523 Iteration 2 RMS(Cart)= 0.04723943 RMS(Int)= 0.00046371 Iteration 3 RMS(Cart)= 0.00090923 RMS(Int)= 0.00004933 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00004932 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65742 0.01055 0.04946 -0.06848 -0.01902 2.63840 R2 2.06043 0.00122 -0.00045 0.00297 0.00252 2.06295 R3 2.07458 0.00044 -0.00407 0.00751 0.00344 2.07803 R4 2.07458 0.00044 -0.00407 0.00751 0.00344 2.07803 R5 2.52527 0.02650 0.08801 -0.11184 -0.02383 2.50144 R6 2.63044 -0.00377 0.01302 -0.02124 -0.00830 2.62214 R7 2.63861 0.03009 0.00917 0.03306 0.04228 2.68089 R8 2.64382 0.00052 0.00946 -0.01220 -0.00286 2.64096 R9 2.04218 0.00244 0.00477 -0.00427 0.00050 2.04267 R10 2.60370 -0.00042 0.02299 -0.03838 -0.01544 2.58826 R11 2.05018 0.00074 0.00233 -0.00235 -0.00003 2.05016 R12 2.64839 0.01707 0.01042 0.00761 0.01811 2.66649 R13 2.05287 0.00084 0.00156 -0.00088 0.00068 2.05355 R14 2.63576 0.07074 0.01934 0.05463 0.07409 2.70985 R15 2.69044 0.04664 0.07228 -0.05885 0.01343 2.70387 R16 2.45459 0.04140 0.10265 -0.10610 -0.00346 2.45113 R17 1.84995 0.03242 0.03306 -0.00616 0.02690 1.87685 R18 2.42668 0.01551 0.00442 0.00471 0.00913 2.43581 R19 2.07158 -0.00044 -0.00479 0.00964 0.00486 2.07643 R20 2.64598 0.01167 0.06951 -0.11023 -0.04072 2.60526 R21 2.64171 0.00800 0.01296 -0.00975 0.00322 2.64494 R22 2.62245 0.01483 0.01606 -0.00289 0.01317 2.63562 R23 2.61302 0.00763 0.02028 -0.02160 -0.00131 2.61170 R24 2.04884 0.00117 0.00185 0.00030 0.00216 2.05099 R25 2.64156 0.00660 0.01137 -0.00689 0.00448 2.64604 R26 2.05397 0.00093 0.00125 -0.00020 0.00105 2.05502 R27 2.62903 0.00692 0.01536 -0.01376 0.00160 2.63062 R28 2.85907 -0.00041 0.01469 -0.02719 -0.01251 2.84656 R29 2.62246 0.00643 0.01744 -0.01796 -0.00053 2.62193 R30 2.05248 0.00110 0.00149 -0.00010 0.00139 2.05387 R31 2.04997 0.00078 0.00265 -0.00321 -0.00056 2.04941 R32 2.06771 0.00004 -0.00224 0.00392 0.00169 2.06940 R33 2.07317 -0.00000 -0.00372 0.00633 0.00261 2.07577 R34 2.07317 -0.00000 -0.00372 0.00633 0.00261 2.07577 A1 1.81810 0.00714 0.02176 -0.01736 0.00432 1.82242 A2 1.94848 -0.00024 -0.01116 0.02229 0.01119 1.95966 A3 1.94848 -0.00024 -0.01116 0.02229 0.01119 1.95966 A4 1.91573 -0.00235 0.00058 -0.01093 -0.01043 1.90530 A5 1.91573 -0.00235 0.00058 -0.01093 -0.01043 1.90530 A6 1.91512 -0.00170 0.00015 -0.00670 -0.00639 1.90873 A7 2.03114 0.01289 0.00755 0.02606 0.03360 2.06474 A8 2.20527 -0.00956 -0.03628 0.05275 0.01648 2.22176 A9 1.99519 -0.00257 0.03045 -0.06450 -0.03404 1.96115 A10 2.08272 0.01213 0.00583 0.01175 0.01755 2.10028 A11 2.10818 0.00189 -0.00539 0.00870 0.00312 2.11130 A12 2.09564 -0.00068 -0.00105 0.00566 0.00471 2.10035 A13 2.07937 -0.00121 0.00644 -0.01436 -0.00783 2.07154 A14 2.09441 0.00355 -0.00011 -0.00129 -0.00157 2.09284 A15 2.09091 -0.00268 0.00118 -0.00448 -0.00321 2.08770 A16 2.09786 -0.00087 -0.00107 0.00576 0.00478 2.10264 A17 2.08661 0.01907 0.00580 0.02478 0.03060 2.11721 A18 2.10651 -0.00898 -0.00563 -0.00478 -0.01042 2.09609 A19 2.09007 -0.01009 -0.00017 -0.02000 -0.02018 2.06989 A20 2.10578 -0.02324 -0.00932 -0.01634 -0.02546 2.08032 A21 2.12351 -0.06751 -0.02358 -0.07569 -0.09937 2.02414 A22 2.05390 0.09075 0.03290 0.09202 0.12483 2.17873 A23 2.08867 -0.01341 0.00319 -0.02760 -0.02423 2.06444 A24 2.09513 -0.05275 -0.01031 -0.07801 -0.08840 2.00673 A25 2.09938 0.06615 0.00711 0.10561 0.11263 2.21201 A26 1.79911 0.03842 0.05925 0.02485 0.08410 1.88321 A27 2.06927 0.06792 0.02989 0.06831 0.09820 2.16747 A28 2.02553 -0.02845 0.00814 -0.06403 -0.05589 1.96964 A29 2.18838 -0.03947 -0.03803 -0.00427 -0.04231 2.14608 A30 2.14846 0.00664 -0.01529 0.04128 0.02599 2.17444 A31 2.20168 -0.00431 -0.02595 0.03258 0.00662 2.20830 A32 2.00411 0.00847 0.02160 -0.01719 0.00440 2.00851 A33 2.07739 -0.00416 0.00435 -0.01539 -0.01102 2.06637 A34 2.09409 0.00145 0.00072 0.00094 0.00168 2.09576 A35 2.11382 -0.00122 -0.00454 0.00491 0.00036 2.11418 A36 2.07527 -0.00023 0.00383 -0.00585 -0.00204 2.07324 A37 2.12058 0.00124 -0.00805 0.01784 0.00979 2.13037 A38 2.07957 -0.00063 0.00483 -0.01093 -0.00610 2.07347 A39 2.08303 -0.00062 0.00322 -0.00691 -0.00369 2.07934 A40 2.05668 -0.00014 0.01069 -0.02067 -0.01000 2.04668 A41 2.10677 -0.00013 -0.00342 0.00630 0.00289 2.10966 A42 2.11974 0.00027 -0.00727 0.01437 0.00711 2.12685 A43 2.11449 -0.00009 -0.00518 0.00840 0.00320 2.11769 A44 2.08558 -0.00005 0.00233 -0.00409 -0.00175 2.08384 A45 2.08311 0.00014 0.00285 -0.00431 -0.00145 2.08166 A46 2.10314 0.00170 -0.00252 0.00888 0.00635 2.10949 A47 2.07308 -0.00070 0.00684 -0.01609 -0.00925 2.06382 A48 2.10697 -0.00100 -0.00431 0.00722 0.00290 2.10987 A49 1.93894 0.00059 -0.00849 0.01974 0.01128 1.95021 A50 1.93943 0.00077 -0.00860 0.01965 0.01108 1.95051 A51 1.93943 0.00077 -0.00860 0.01965 0.01108 1.95051 A52 1.88409 -0.00064 0.00795 -0.01799 -0.01002 1.87408 A53 1.88409 -0.00064 0.00795 -0.01799 -0.01002 1.87408 A54 1.87526 -0.00097 0.01077 -0.02655 -0.01575 1.85951 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07543 0.00128 0.00761 -0.01200 -0.00419 -1.07962 D3 1.07543 -0.00128 -0.00761 0.01200 0.00419 1.07962 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D60 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D61 -1.04359 0.00010 -0.00117 0.00370 0.00253 -1.04106 D62 1.04359 -0.00010 0.00117 -0.00370 -0.00253 1.04106 D63 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.09800 0.00010 -0.00117 0.00370 0.00253 2.10053 D65 -2.09800 -0.00010 0.00117 -0.00370 -0.00253 -2.10053 D66 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.090752 0.000450 NO RMS Force 0.016584 0.000300 NO Maximum Displacement 1.231770 0.001800 NO RMS Displacement 0.256694 0.001200 NO Predicted change in Energy=-2.841067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022340 0.000000 0.299234 2 8 0 0.087880 0.000000 1.693877 3 6 0 1.281535 0.000000 2.266051 4 6 0 2.516860 -0.000000 1.634118 5 6 0 3.702819 -0.000000 2.373446 6 6 0 3.654333 -0.000000 3.742234 7 6 0 2.423540 0.000000 4.432308 8 6 0 1.201236 0.000000 3.682443 9 8 0 -0.003653 0.000000 4.162719 10 1 0 0.062730 0.000000 5.153684 11 6 0 2.505990 0.000000 5.860755 12 7 0 1.483246 0.000000 6.645264 13 6 0 1.553093 0.000000 8.022139 14 6 0 2.718580 0.000000 8.797144 15 6 0 2.633149 0.000000 10.176555 16 6 0 1.402812 0.000000 10.845059 17 6 0 0.251688 0.000000 10.062268 18 6 0 0.321445 0.000000 8.676556 19 1 0 -0.580090 0.000000 8.073750 20 1 0 -0.721924 0.000000 10.545328 21 6 0 1.340858 0.000000 12.350119 22 1 0 0.307839 0.000000 12.713533 23 1 0 1.839194 -0.880381 12.778124 24 1 0 1.839194 0.880381 12.778124 25 1 0 3.551885 -0.000000 10.758374 26 1 0 3.700271 -0.000000 8.334279 27 1 0 3.541455 -0.000000 6.228418 28 1 0 4.574633 -0.000000 4.320113 29 1 0 4.656750 -0.000000 1.856711 30 1 0 2.578121 -0.000000 0.554920 31 1 0 -1.046542 0.000000 0.077363 32 1 0 0.482173 0.897250 -0.139756 33 1 0 0.482173 -0.897250 -0.139756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396183 0.000000 3 C 2.335368 1.323705 0.000000 4 C 2.829230 2.429715 1.387576 0.000000 5 C 4.224722 3.678260 2.423664 1.397535 0.000000 6 C 5.004560 4.112828 2.794510 2.395412 1.369647 7 C 4.779964 3.599209 2.448845 2.799745 2.423936 8 C 3.582722 2.279025 1.418666 2.434441 2.823365 9 O 3.863572 2.470538 2.291082 3.570267 4.115754 10 H 4.854618 3.459898 3.134311 4.290698 4.580389 11 C 6.090898 4.817689 3.797524 4.226651 3.686967 12 N 6.512015 5.144247 4.383856 5.116634 4.814035 13 C 7.873149 6.495671 5.762490 6.460314 6.043928 14 C 8.915390 7.574759 6.687322 7.165866 6.498664 15 C 10.216545 8.856309 8.025143 8.543228 7.876085 16 C 10.635795 9.245170 8.579865 9.278068 8.778284 17 C 9.765728 8.369994 7.863942 8.727240 8.427829 18 C 8.382660 6.986584 6.482002 7.376705 7.152824 19 H 7.797822 6.414745 6.098772 7.145625 7.129991 20 H 10.273089 8.888417 8.518231 9.481528 9.292901 21 C 12.122802 10.729652 10.084243 10.780337 10.252457 22 H 12.417582 11.021851 10.492758 11.297487 10.883166 23 H 12.641153 11.256229 10.563604 11.199249 10.606861 24 H 12.641153 11.256229 10.563604 11.199249 10.606861 25 H 11.038627 9.703835 8.790565 9.182773 8.386286 26 H 8.836805 7.559385 6.532509 6.803868 5.960834 27 H 6.894882 5.699933 4.561534 4.707164 3.858348 28 H 6.073783 5.198852 3.881193 3.383637 2.132973 29 H 4.889120 4.571771 3.399946 2.151436 1.084896 30 H 2.568540 2.738344 2.146882 1.080935 2.138218 31 H 1.091666 1.974850 3.195356 3.888614 5.275265 32 H 1.099644 2.079119 2.689227 2.844580 4.182558 33 H 1.099644 2.079119 2.689227 2.844580 4.182558 6 7 8 9 10 6 C 0.000000 7 C 1.411047 0.000000 8 C 2.453826 1.433989 0.000000 9 O 3.682074 2.442119 1.297082 0.000000 10 H 3.858990 2.468564 1.860308 0.993186 0.000000 11 C 2.409735 1.430825 2.539179 3.030121 2.543515 12 N 3.625080 2.404440 2.976212 2.893769 2.059776 13 C 4.767892 3.693856 4.353937 4.161560 3.232525 14 C 5.140793 4.374797 5.335026 5.374797 4.508696 15 C 6.514852 5.748070 6.650103 6.566502 5.642365 16 C 7.451139 6.493479 7.165452 6.828749 5.847014 17 C 7.177801 6.034351 6.450102 5.905072 4.912220 18 C 5.954467 4.736291 5.071016 4.525529 3.532360 19 H 6.057423 4.720370 4.738850 3.953283 2.989984 20 H 8.089110 6.874806 7.127253 6.422897 5.448441 21 C 8.913353 7.991492 8.668801 8.297062 7.309056 22 H 9.575136 8.547215 9.075172 8.556486 7.563822 23 H 9.258354 8.412443 9.160430 8.854172 7.878007 24 H 9.258354 8.412443 9.160430 8.854172 7.878007 25 H 7.016887 6.425906 7.456162 7.492964 6.602026 26 H 4.592275 4.105536 5.280602 5.578617 4.831965 27 H 2.488745 2.115596 3.458123 4.103036 3.640959 28 H 1.086690 2.154017 3.433137 4.580990 4.588257 29 H 2.135425 3.408948 3.908181 5.199714 5.654648 30 H 3.364105 3.880467 3.417193 4.436414 5.241738 31 H 5.960663 5.568394 4.248424 4.216367 5.196106 32 H 5.092887 5.047547 3.991405 4.421807 5.385303 33 H 5.092887 5.047547 3.991405 4.421807 5.385303 11 12 13 14 15 11 C 0.000000 12 N 1.288976 0.000000 13 C 2.362116 1.378646 0.000000 14 C 2.944074 2.481257 1.399640 0.000000 15 C 4.317672 3.713797 2.409985 1.382054 0.000000 16 C 5.104928 4.200565 2.826917 2.434174 1.400224 17 C 4.768080 3.632169 2.419872 2.772381 2.384202 18 C 3.563843 2.340071 1.394711 2.400166 2.755716 19 H 3.797530 2.509567 2.133807 3.377058 3.840142 20 H 5.688993 4.480320 3.397379 3.859172 3.375278 21 C 6.593131 5.706632 4.333181 3.810741 2.528715 22 H 7.196696 6.181058 4.853848 4.598888 3.441413 23 H 7.004975 6.205944 4.845237 4.170922 2.858951 24 H 7.004975 6.205944 4.845237 4.170922 2.858951 25 H 5.008049 4.604013 3.388532 2.130920 1.087469 26 H 2.746748 2.787108 2.169748 1.085340 2.129021 27 H 1.098801 2.099997 2.677876 2.697309 4.051272 28 H 2.579314 3.868204 4.778567 4.846518 6.169868 29 H 4.545123 5.744682 6.902550 7.205978 8.562404 30 H 5.306325 6.187975 7.537244 8.243420 9.621792 31 H 6.787349 7.038263 8.359280 9.497933 10.748665 32 H 6.395860 6.916914 8.280607 9.256066 10.576295 33 H 6.395860 6.916914 8.280607 9.256066 10.576295 16 17 18 19 20 16 C 0.000000 17 C 1.392066 0.000000 18 C 2.423171 1.387466 0.000000 19 H 3.407646 2.155472 1.084500 0.000000 20 H 2.145773 1.086861 2.140309 2.475644 0.000000 21 C 1.506335 2.533881 3.812383 4.688003 2.740865 22 H 2.165678 2.651860 4.037000 4.723982 2.400318 23 H 2.168465 3.266668 4.461109 5.362755 3.509954 24 H 2.168465 3.266668 4.461109 5.362755 3.509954 25 H 2.150821 3.372813 3.843138 4.927517 4.279116 26 H 3.403283 3.857288 3.396119 4.288283 4.944142 27 H 5.087943 5.051829 4.044978 4.515793 6.067298 28 H 7.255024 7.187503 6.088367 6.376594 8.173543 29 H 9.559211 9.313203 8.081161 8.128719 10.218718 30 H 10.357041 9.787847 8.429327 8.155188 10.521337 31 H 11.042763 10.068949 8.707325 8.009980 10.472997 32 H 11.059783 10.243997 8.863309 8.330374 10.790084 33 H 11.059783 10.243997 8.863309 8.330374 10.790084 21 22 23 24 25 21 C 0.000000 22 H 1.095079 0.000000 23 H 1.098453 1.767566 0.000000 24 H 1.098453 1.767566 1.760762 0.000000 25 H 2.724389 3.787675 2.790659 2.790659 0.000000 26 H 4.657661 5.539536 4.897595 4.897595 2.428632 27 H 6.505217 7.246585 6.824325 6.824325 4.529967 28 H 8.656691 9.415680 8.932841 8.932841 6.518988 29 H 11.004852 11.695453 11.313309 11.313309 8.969968 30 H 11.859913 12.368753 12.277125 12.277125 10.249813 31 H 12.502808 12.708546 13.054190 13.054190 11.628823 32 H 12.551469 12.885748 13.110038 12.988973 11.357703 33 H 12.551469 12.885748 12.988973 13.110038 11.357703 26 27 28 29 30 26 H 0.000000 27 H 2.111841 0.000000 28 H 4.108289 2.170043 0.000000 29 H 6.547805 4.511730 2.464771 0.000000 30 H 7.859875 5.754701 4.261776 2.452622 0.000000 31 H 9.524122 7.673669 7.042623 5.974414 3.655988 32 H 9.108813 7.121650 6.119127 4.713600 2.383407 33 H 9.108813 7.121650 6.119127 4.713600 2.383407 31 32 33 31 H 0.000000 32 H 1.785824 0.000000 33 H 1.785824 1.794500 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158265 -5.326312 -0.000000 2 8 0 1.937880 -3.947633 -0.000000 3 6 0 0.687950 -3.511893 -0.000000 4 6 0 -0.469350 -4.277414 -0.000000 5 6 0 -1.730240 -3.674702 -0.000000 6 6 0 -1.834428 -2.309024 -0.000000 7 6 0 -0.688104 -1.486228 -0.000000 8 6 0 0.610078 -2.095365 -0.000000 9 8 0 1.754013 -1.483946 -0.000000 10 1 0 1.577729 -0.506531 0.000000 11 6 0 -0.929056 -0.075837 -0.000000 12 7 0 0.000000 0.817648 0.000000 13 6 0 -0.222687 2.178189 0.000000 14 6 0 -1.467203 2.818636 0.000000 15 6 0 -1.535859 4.198983 0.000000 16 6 0 -0.387586 5.000293 0.000000 17 6 0 0.843523 4.350510 0.000000 18 6 0 0.928457 2.965646 0.000000 19 1 0 1.891493 2.466945 0.000000 20 1 0 1.757309 4.938950 0.000000 21 6 0 -0.493560 6.502896 0.000000 22 1 0 0.492583 6.979046 0.000000 23 1 0 -1.036445 6.872766 -0.880381 24 1 0 -1.036445 6.872766 0.880381 25 1 0 -2.513653 4.674912 0.000000 26 1 0 -2.391267 2.249366 0.000000 27 1 0 -1.999014 0.174273 -0.000000 28 1 0 -2.813338 -1.837184 -0.000000 29 1 0 -2.620719 -4.294417 -0.000000 30 1 0 -0.410095 -5.356724 -0.000000 31 1 0 3.245202 -5.427816 -0.000000 32 1 0 1.750157 -5.813762 0.897250 33 1 0 1.750157 -5.813762 -0.897250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3609132 0.1576641 0.1415469 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1188.0369503169 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.65D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995205 -0.000000 -0.000000 -0.097807 Ang= -11.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806347448 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007555709 0.000000000 -0.012197823 2 8 -0.021999357 0.000000000 -0.010292414 3 6 0.024225866 -0.000000000 0.018912086 4 6 -0.003095750 0.000000000 -0.006714976 5 6 0.005796675 -0.000000000 -0.004602167 6 6 0.002422873 -0.000000000 0.002270854 7 6 -0.010583934 0.000000000 -0.013944963 8 6 0.055081747 -0.000000000 -0.013783250 9 8 -0.036004853 0.000000000 0.039825642 10 1 0.001625488 -0.000000000 -0.003352880 11 6 0.000102976 0.000000000 0.011305192 12 7 -0.007557208 0.000000000 -0.027142434 13 6 -0.002591894 0.000000000 0.006171244 14 6 0.006042355 -0.000000000 -0.000388562 15 6 0.005290856 -0.000000000 0.005710970 16 6 0.001610741 -0.000000000 0.002246779 17 6 -0.007126839 0.000000000 0.002572319 18 6 -0.004512873 0.000000000 0.004293293 19 1 -0.000655310 0.000000000 -0.000435386 20 1 -0.000726267 0.000000000 0.000462808 21 6 0.000119968 0.000000000 0.003844739 22 1 0.000012201 -0.000000000 -0.000737897 23 1 -0.000131741 0.000158450 -0.000757421 24 1 -0.000131741 -0.000158450 -0.000757421 25 1 0.000596366 -0.000000000 0.000692618 26 1 0.000102295 -0.000000000 -0.000815487 27 1 -0.001179757 0.000000000 0.003973949 28 1 -0.000125636 0.000000000 0.000688295 29 1 0.000400345 -0.000000000 -0.000813529 30 1 -0.001218093 0.000000000 -0.003048602 31 1 0.000262144 -0.000000000 -0.004090101 32 1 0.000752033 -0.000487121 0.000452261 33 1 0.000752033 0.000487121 0.000452261 ------------------------------------------------------------------- Cartesian Forces: Max 0.055081747 RMS 0.009807588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045440642 RMS 0.007971989 Search for a local minimum. Step number 4 out of a maximum of 167 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= -6.23D-03 DEPred=-2.84D-02 R= 2.19D-01 Trust test= 2.19D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01124 0.01286 0.01322 0.01480 Eigenvalues --- 0.01489 0.01524 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 --- 0.03120 0.06755 0.06802 0.09458 0.10369 Eigenvalues --- 0.15628 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16124 0.18985 Eigenvalues --- 0.21960 0.22051 0.22576 0.22951 0.23320 Eigenvalues --- 0.23658 0.24760 0.24933 0.25000 0.25000 Eigenvalues --- 0.25000 0.25325 0.27017 0.28257 0.28710 Eigenvalues --- 0.30137 0.32019 0.32490 0.34555 0.34803 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34842 0.35729 0.37238 0.38159 Eigenvalues --- 0.38628 0.38981 0.40528 0.41235 0.41488 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41998 Eigenvalues --- 0.52539 0.69656 0.96664 RFO step: Lambda=-1.60164056D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.48594. Iteration 1 RMS(Cart)= 0.06853071 RMS(Int)= 0.00246269 Iteration 2 RMS(Cart)= 0.00390865 RMS(Int)= 0.00007349 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.00007285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007285 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 0.01564 0.00924 0.04685 0.05610 2.69450 R2 2.06295 0.00057 -0.00123 -0.00036 -0.00158 2.06137 R3 2.07803 -0.00026 -0.00167 -0.00326 -0.00493 2.07309 R4 2.07803 -0.00026 -0.00167 -0.00326 -0.00493 2.07309 R5 2.50144 0.03616 0.01158 0.08842 0.10000 2.60144 R6 2.62214 0.00465 0.00403 0.00774 0.01180 2.63394 R7 2.68089 0.01079 -0.02054 0.00776 -0.01279 2.66810 R8 2.64096 0.00934 0.00139 0.00831 0.00973 2.65069 R9 2.04267 0.00297 -0.00024 0.00488 0.00464 2.04731 R10 2.58826 0.01106 0.00750 0.02032 0.02783 2.61609 R11 2.05016 0.00074 0.00001 0.00181 0.00183 2.05198 R12 2.66649 0.00489 -0.00880 0.00927 0.00044 2.66693 R13 2.05355 0.00026 -0.00033 0.00099 0.00066 2.05421 R14 2.70985 -0.02349 -0.03600 0.01359 -0.02244 2.68740 R15 2.70387 0.00960 -0.00653 0.07184 0.06532 2.76918 R16 2.45113 0.04544 0.00168 0.09877 0.10045 2.55158 R17 1.87685 -0.00324 -0.01307 0.02187 0.00880 1.88565 R18 2.43581 0.00460 -0.00444 0.00656 0.00212 2.43793 R19 2.07643 0.00022 -0.00236 -0.00505 -0.00741 2.06902 R20 2.60526 0.02197 0.01979 0.07449 0.09427 2.69953 R21 2.64494 0.00954 -0.00157 0.01272 0.01115 2.65608 R22 2.63562 0.01048 -0.00640 0.01408 0.00767 2.64329 R23 2.61170 0.00745 0.00064 0.01677 0.01741 2.62911 R24 2.05099 0.00044 -0.00105 0.00052 -0.00053 2.05047 R25 2.64604 0.00474 -0.00218 0.00850 0.00633 2.65237 R26 2.05502 0.00087 -0.00051 0.00100 0.00049 2.05551 R27 2.63062 0.00671 -0.00078 0.01248 0.01172 2.64234 R28 2.84656 0.00160 0.00608 0.01414 0.02022 2.86678 R29 2.62193 0.00582 0.00026 0.01377 0.01402 2.63596 R30 2.05387 0.00086 -0.00067 0.00102 0.00035 2.05421 R31 2.04941 0.00079 0.00027 0.00232 0.00260 2.05201 R32 2.06940 -0.00026 -0.00082 -0.00189 -0.00271 2.06668 R33 2.07577 -0.00048 -0.00127 -0.00312 -0.00439 2.07138 R34 2.07577 -0.00048 -0.00127 -0.00312 -0.00439 2.07138 A1 1.82242 0.00720 -0.00210 0.02093 0.01888 1.84130 A2 1.95966 -0.00186 -0.00544 -0.01851 -0.02418 1.93549 A3 1.95966 -0.00186 -0.00544 -0.01851 -0.02418 1.93549 A4 1.90530 -0.00116 0.00507 0.00939 0.01451 1.91981 A5 1.90530 -0.00116 0.00507 0.00939 0.01451 1.91981 A6 1.90873 -0.00086 0.00311 -0.00028 0.00236 1.91109 A7 2.06474 0.00295 -0.01633 -0.00787 -0.02420 2.04055 A8 2.22176 -0.00997 -0.00801 -0.04267 -0.05069 2.17107 A9 1.96115 0.01495 0.01654 0.04242 0.05895 2.02010 A10 2.10028 -0.00498 -0.00853 0.00024 -0.00826 2.09202 A11 2.11130 -0.00145 -0.00151 -0.00452 -0.00597 2.10533 A12 2.10035 -0.00069 -0.00229 -0.00689 -0.00921 2.09114 A13 2.07154 0.00215 0.00380 0.01140 0.01517 2.08671 A14 2.09284 -0.00120 0.00077 0.00418 0.00498 2.09782 A15 2.08770 0.00006 0.00156 0.00050 0.00204 2.08974 A16 2.10264 0.00114 -0.00232 -0.00468 -0.00702 2.09562 A17 2.11721 -0.00397 -0.01487 0.00022 -0.01468 2.10252 A18 2.09609 0.00265 0.00506 -0.00470 0.00038 2.09647 A19 2.06989 0.00132 0.00980 0.00448 0.01430 2.08419 A20 2.08032 0.00463 0.01237 -0.00885 0.00346 2.08377 A21 2.02414 0.02752 0.04829 -0.00032 0.04800 2.07214 A22 2.17873 -0.03214 -0.06066 0.00917 -0.05146 2.12727 A23 2.06444 0.00698 0.01178 0.00872 0.02046 2.08490 A24 2.00673 0.02416 0.04296 0.01259 0.05556 2.06230 A25 2.21201 -0.03115 -0.05473 -0.02131 -0.07602 2.13599 A26 1.88321 -0.00346 -0.04087 -0.01936 -0.06023 1.82299 A27 2.16747 -0.01652 -0.04772 0.01273 -0.03499 2.13249 A28 1.96964 0.01256 0.02716 0.02083 0.04799 2.01763 A29 2.14608 0.00396 0.02056 -0.03356 -0.01300 2.13307 A30 2.17444 -0.00358 -0.01263 -0.01903 -0.03166 2.14278 A31 2.20830 -0.00413 -0.00322 -0.02058 -0.02379 2.18451 A32 2.00851 0.00784 -0.00214 0.01768 0.01556 2.02407 A33 2.06637 -0.00371 0.00535 0.00290 0.00823 2.07461 A34 2.09576 0.00202 -0.00082 0.00251 0.00168 2.09745 A35 2.11418 -0.00172 -0.00017 -0.00468 -0.00485 2.10933 A36 2.07324 -0.00030 0.00099 0.00218 0.00317 2.07641 A37 2.13037 -0.00100 -0.00476 -0.00992 -0.01467 2.11570 A38 2.07347 0.00077 0.00296 0.00684 0.00980 2.08327 A39 2.07934 0.00023 0.00180 0.00309 0.00488 2.08421 A40 2.04668 0.00161 0.00486 0.01182 0.01670 2.06338 A41 2.10966 -0.00060 -0.00140 -0.00376 -0.00518 2.10448 A42 2.12685 -0.00101 -0.00346 -0.00806 -0.01152 2.11532 A43 2.11769 -0.00056 -0.00155 -0.00474 -0.00628 2.11141 A44 2.08384 0.00019 0.00085 0.00223 0.00308 2.08691 A45 2.08166 0.00038 0.00071 0.00250 0.00321 2.08486 A46 2.10949 0.00164 -0.00309 -0.00257 -0.00566 2.10383 A47 2.06382 -0.00082 0.00450 0.00993 0.01443 2.07825 A48 2.10987 -0.00082 -0.00141 -0.00736 -0.00877 2.10110 A49 1.95021 -0.00072 -0.00548 -0.01568 -0.02137 1.92885 A50 1.95051 -0.00056 -0.00538 -0.01274 -0.01826 1.93225 A51 1.95051 -0.00056 -0.00538 -0.01274 -0.01826 1.93225 A52 1.87408 0.00066 0.00487 0.01125 0.01591 1.88999 A53 1.87408 0.00066 0.00487 0.01125 0.01591 1.88999 A54 1.85951 0.00068 0.00765 0.02205 0.02965 1.88916 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07962 0.00200 0.00204 0.01437 0.01601 -1.06361 D3 1.07962 -0.00200 -0.00204 -0.01437 -0.01601 1.06361 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D61 -1.04106 -0.00005 -0.00123 -0.00536 -0.00653 -1.04759 D62 1.04106 0.00005 0.00123 0.00536 0.00653 1.04759 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.10053 -0.00005 -0.00123 -0.00536 -0.00653 2.09400 D65 -2.10053 0.00005 0.00123 0.00536 0.00653 -2.09400 D66 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045441 0.000450 NO RMS Force 0.007972 0.000300 NO Maximum Displacement 0.449771 0.001800 NO RMS Displacement 0.070650 0.001200 NO Predicted change in Energy=-7.292134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000238 0.000000 0.266782 2 8 0 0.024877 0.000000 1.692428 3 6 0 1.263172 0.000000 2.293860 4 6 0 2.473870 -0.000000 1.603247 5 6 0 3.692626 -0.000000 2.297623 6 6 0 3.705293 -0.000000 3.681939 7 6 0 2.495465 0.000000 4.408591 8 6 0 1.259172 0.000000 3.705753 9 8 0 0.066967 0.000000 4.339618 10 1 0 0.300739 0.000000 5.309689 11 6 0 2.553388 0.000000 5.872835 12 7 0 1.489519 0.000000 6.602585 13 6 0 1.531285 0.000000 8.030507 14 6 0 2.703507 0.000000 8.806029 15 6 0 2.623101 0.000000 10.194970 16 6 0 1.382757 0.000000 10.851910 17 6 0 0.221765 0.000000 10.072652 18 6 0 0.292209 0.000000 8.679543 19 1 0 -0.615592 0.000000 8.083708 20 1 0 -0.750567 0.000000 10.558692 21 6 0 1.312080 0.000000 12.367299 22 1 0 0.271051 0.000000 12.702427 23 1 0 1.805764 -0.888140 12.778374 24 1 0 1.805764 0.888140 12.778374 25 1 0 3.538686 -0.000000 10.782217 26 1 0 3.681588 -0.000000 8.336227 27 1 0 3.558703 -0.000000 6.306543 28 1 0 4.650519 -0.000000 4.218785 29 1 0 4.627326 -0.000000 1.744963 30 1 0 2.475989 -0.000000 0.519860 31 1 0 -1.056372 0.000000 -0.006143 32 1 0 0.490598 0.895870 -0.133194 33 1 0 0.490598 -0.895870 -0.133194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425868 0.000000 3 C 2.388567 1.376624 0.000000 4 C 2.812001 2.450616 1.393820 0.000000 5 C 4.214447 3.717344 2.429457 1.402685 0.000000 6 C 5.039272 4.183732 2.809042 2.416063 1.384374 7 C 4.835610 3.671696 2.447578 2.805427 2.426805 8 C 3.662327 2.361559 1.411899 2.428172 2.811500 9 O 4.073391 2.647525 2.369817 3.644298 4.161147 10 H 5.051881 3.627764 3.165676 4.296534 4.536236 11 C 6.160263 4.885608 3.804434 4.270328 3.752333 12 N 6.508593 5.123945 4.314667 5.095324 4.835947 13 C 7.913342 6.514637 5.742909 6.496008 6.126773 14 C 8.957063 7.601209 6.669551 7.206441 6.583138 15 C 10.268925 8.890668 8.017290 8.593018 7.969439 16 C 10.675093 9.259586 8.558886 9.312802 8.860661 17 C 9.808383 8.382536 7.848193 8.763720 8.514572 18 C 8.417843 6.992227 6.459081 7.404972 7.231303 19 H 7.841109 6.423290 6.087043 7.179216 7.213842 20 H 10.319225 8.900109 8.506621 9.518244 9.380150 21 C 12.171470 10.752197 10.073558 10.826567 10.347240 22 H 12.438605 11.012751 10.455744 11.315662 10.952951 23 H 12.672426 11.263150 10.536045 11.230255 10.686215 24 H 12.672426 11.263150 10.536045 11.230255 10.686215 25 H 11.094971 9.745313 8.788070 9.240526 8.485990 26 H 8.869712 7.583640 6.508374 6.840438 6.038614 27 H 7.010334 5.811883 4.622887 4.826785 4.011156 28 H 6.103104 5.270583 3.896083 3.402770 2.146724 29 H 4.857918 4.602749 3.408639 2.158114 1.085862 30 H 2.489126 2.717143 2.148953 1.083389 2.154217 31 H 1.090829 2.013516 3.266542 3.879787 5.278288 32 H 1.097034 2.086235 2.700008 2.784094 4.118791 33 H 1.097034 2.086235 2.700008 2.784094 4.118791 6 7 8 9 10 6 C 0.000000 7 C 1.411279 0.000000 8 C 2.446238 1.422112 0.000000 9 O 3.697291 2.429477 1.350236 0.000000 10 H 3.773667 2.372509 1.868477 0.997841 0.000000 11 C 2.475260 1.465389 2.524132 2.921137 2.321973 12 N 3.666038 2.413615 2.905976 2.672952 1.756353 13 C 4.861723 3.748055 4.333306 3.970753 2.986150 14 C 5.221099 4.402356 5.300842 5.186537 4.242368 15 C 6.602326 5.787786 6.631006 6.388972 5.409189 16 C 7.536754 6.538690 7.147226 6.643888 5.646855 17 C 7.278474 6.103384 6.450861 5.735123 4.763617 18 C 6.051875 4.805764 5.066913 4.345766 3.369865 19 H 6.168113 4.815097 4.762481 3.805797 2.921445 20 H 8.194170 6.954169 7.141556 6.272578 5.353249 21 C 9.009048 8.046206 8.661707 8.123666 7.129703 22 H 9.652110 8.586952 9.050775 8.365299 7.392798 23 H 9.334995 8.444984 9.132361 8.661686 7.670407 24 H 9.334995 8.444984 9.132361 8.661686 7.670407 25 H 7.102233 6.458438 7.434550 7.318464 6.358684 26 H 4.654348 4.102829 5.225839 5.388725 4.537628 27 H 2.628694 2.175476 3.471592 4.007619 3.407058 28 H 1.087040 2.163396 3.429933 4.585144 4.484491 29 H 2.145232 3.411707 3.897327 5.246819 5.605946 30 H 3.392629 3.888780 3.410360 4.515965 5.260625 31 H 6.022907 5.666165 4.374919 4.488601 5.486331 32 H 5.068736 5.044788 4.016317 4.581277 5.519385 33 H 5.068736 5.044788 4.016317 4.581277 5.519385 11 12 13 14 15 11 C 0.000000 12 N 1.290098 0.000000 13 C 2.387518 1.428532 0.000000 14 C 2.937033 2.515737 1.405539 0.000000 15 C 4.322697 3.766993 2.424245 1.391266 0.000000 16 C 5.114838 4.250666 2.825310 2.435161 1.403575 17 C 4.803637 3.694396 2.425943 2.786283 2.404450 18 C 3.604240 2.397354 1.398770 2.414613 2.780211 19 H 3.863987 2.573949 2.147536 3.396788 3.866078 20 H 5.733531 4.546291 3.405667 3.873300 3.393218 21 C 6.612028 5.767444 4.342329 3.823442 2.537280 22 H 7.200861 6.220349 4.838908 4.593339 3.437948 23 H 7.002443 6.247333 4.838014 4.168244 2.851458 24 H 7.002443 6.247333 4.838014 4.168244 2.851458 25 H 5.007280 4.654934 3.406108 2.145424 1.087730 26 H 2.709453 2.794760 2.171928 1.085061 2.138999 27 H 1.094879 2.090255 2.661292 2.641740 3.999402 28 H 2.670925 3.959094 4.925327 4.983339 6.310721 29 H 4.619583 5.782934 7.006678 7.318452 8.684442 30 H 5.353534 6.162197 7.569827 8.289292 9.676228 31 H 6.898750 7.082150 8.442968 9.580766 10.844410 32 H 6.413273 6.868125 8.278382 9.252527 10.584003 33 H 6.413273 6.868125 8.278382 9.252527 10.584003 16 17 18 19 20 16 C 0.000000 17 C 1.398266 0.000000 18 C 2.430735 1.394888 0.000000 19 H 3.414139 2.158023 1.085875 0.000000 20 H 2.153381 1.087044 2.149088 2.478662 0.000000 21 C 1.517036 2.540510 3.826183 4.697347 2.743277 22 H 2.158774 2.630238 4.022940 4.703053 2.374722 23 H 2.163098 3.258647 4.458705 5.356459 3.500087 24 H 2.163098 3.258647 4.458705 5.356459 3.500087 25 H 2.157055 3.391969 3.867926 4.953785 4.295073 26 H 3.407827 3.871117 3.406722 4.304593 4.958160 27 H 5.039355 5.031772 4.037464 4.536855 6.053972 28 H 7.394363 7.340410 6.236444 6.532194 8.328634 29 H 9.667663 9.421219 8.178120 8.226049 10.324900 30 H 10.389726 9.815159 8.446853 8.171270 10.544610 31 H 11.128642 10.159515 8.789757 8.101850 10.569260 32 H 11.057623 10.248616 8.860377 8.339287 10.800903 33 H 11.057623 10.248616 8.860377 8.339287 10.800903 21 22 23 24 25 21 C 0.000000 22 H 1.093642 0.000000 23 H 1.096129 1.774797 0.000000 24 H 1.096129 1.774797 1.776279 0.000000 25 H 2.733178 3.790073 2.788629 2.788629 0.000000 26 H 4.675907 5.540350 4.903079 4.903079 2.450161 27 H 6.463751 7.191384 6.763593 6.763593 4.475719 28 H 8.805876 9.547352 9.063553 9.063553 6.656937 29 H 11.127663 11.791657 11.423055 11.423055 9.102588 30 H 11.904473 12.380497 12.308906 12.308906 10.317233 31 H 12.598080 12.777708 13.131051 13.131051 11.726179 32 H 12.559448 12.868720 13.100418 12.978379 11.368361 33 H 12.559448 12.868720 12.978379 13.100418 11.368361 26 27 28 29 30 26 H 0.000000 27 H 2.033401 0.000000 28 H 4.229912 2.356012 0.000000 29 H 6.658768 4.685079 2.473931 0.000000 30 H 7.908796 5.887102 4.290761 2.475707 0.000000 31 H 9.593925 7.819778 7.100608 5.947335 3.571310 32 H 9.094839 7.189302 6.086645 4.630612 2.273947 33 H 9.094839 7.189302 6.086645 4.630612 2.273947 31 32 33 31 H 0.000000 32 H 1.792161 0.000000 33 H 1.792161 1.791739 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176901 -5.363399 0.000000 2 8 0 1.995291 -3.949144 0.000000 3 6 0 0.698409 -3.487415 0.000000 4 6 0 -0.429075 -4.306875 -0.000000 5 6 0 -1.716749 -3.750617 -0.000000 6 6 0 -1.881444 -2.376076 -0.000000 7 6 0 -0.758784 -1.520890 -0.000000 8 6 0 0.547250 -2.083631 0.000000 9 8 0 1.662588 -1.322607 0.000000 10 1 0 1.323642 -0.384096 0.000000 11 6 0 -0.977244 -0.071877 -0.000000 12 7 0 -0.000000 0.770351 0.000000 13 6 0 -0.198410 2.185037 0.000000 14 6 0 -1.448747 2.827063 -0.000000 15 6 0 -1.521442 4.216428 -0.000000 16 6 0 -0.360791 5.005677 0.000000 17 6 0 0.878795 4.358704 0.000000 18 6 0 0.961848 2.966291 0.000000 19 1 0 1.929622 2.473810 0.000000 20 1 0 1.791834 4.948639 0.000000 21 6 0 -0.457049 6.519656 0.000000 22 1 0 0.540854 6.967142 0.000000 23 1 0 -0.992912 6.873998 -0.888140 24 1 0 -0.992912 6.873998 0.888140 25 1 0 -2.496009 4.699518 -0.000000 26 1 0 -2.369285 2.252636 -0.000000 27 1 0 -2.024127 0.248744 -0.000000 28 1 0 -2.879934 -1.946339 -0.000000 29 1 0 -2.585063 -4.402635 -0.000000 30 1 0 -0.312141 -5.383935 -0.000000 31 1 0 3.256628 -5.518625 0.000000 32 1 0 1.732984 -5.814885 0.895870 33 1 0 1.732984 -5.814885 -0.895870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3423854 0.1569444 0.1407671 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.6963331106 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.66D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000331 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.815809618 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272158 0.000000000 0.008193363 2 8 0.007785065 -0.000000000 0.001707357 3 6 -0.005876091 0.000000000 -0.009574435 4 6 -0.001582279 0.000000000 0.001477635 5 6 0.002816118 -0.000000000 0.002241166 6 6 -0.000469460 -0.000000000 -0.003556196 7 6 0.000011992 0.000000000 0.005024386 8 6 -0.004320367 0.000000000 0.007373243 9 8 0.010253983 -0.000000000 -0.000735338 10 1 -0.004885225 0.000000000 0.002094749 11 6 -0.003063671 0.000000000 -0.009277195 12 7 -0.000237580 0.000000000 0.009907107 13 6 -0.000314792 -0.000000000 -0.013855402 14 6 -0.000275640 0.000000000 0.002237913 15 6 -0.001054028 0.000000000 -0.002357234 16 6 -0.000518401 0.000000000 0.004736079 17 6 0.001043985 -0.000000000 -0.001917343 18 6 -0.000982305 0.000000000 0.003557986 19 1 0.000629168 -0.000000000 -0.000782151 20 1 -0.000156473 0.000000000 0.000076395 21 6 -0.000736040 -0.000000000 -0.007011574 22 1 0.000205676 0.000000000 0.001646792 23 1 0.000330474 0.000636170 0.001779399 24 1 0.000330474 -0.000636170 0.001779399 25 1 0.000189980 -0.000000000 -0.000051101 26 1 0.000343551 -0.000000000 0.000025015 27 1 0.001178497 -0.000000000 -0.000723105 28 1 -0.000406929 0.000000000 0.000819751 29 1 -0.000309665 0.000000000 -0.000555576 30 1 0.000854832 -0.000000000 -0.000019300 31 1 0.000090417 -0.000000000 -0.000779446 32 1 -0.000573712 0.000277718 -0.001741169 33 1 -0.000573712 -0.000277718 -0.001741169 ------------------------------------------------------------------- Cartesian Forces: Max 0.013855402 RMS 0.003226483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010343153 RMS 0.002099251 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.46D-03 DEPred=-7.29D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 8.4853D-01 8.3209D-01 Trust test= 1.30D+00 RLast= 2.77D-01 DXMaxT set to 8.32D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01133 0.01282 0.01288 0.01483 Eigenvalues --- 0.01496 0.01524 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 --- 0.03120 0.06990 0.07016 0.09778 0.10333 Eigenvalues --- 0.15534 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16142 0.19717 Eigenvalues --- 0.21950 0.22053 0.22633 0.22961 0.23385 Eigenvalues --- 0.23701 0.24763 0.24938 0.24997 0.25000 Eigenvalues --- 0.25000 0.25418 0.27387 0.28285 0.28871 Eigenvalues --- 0.30474 0.32083 0.32678 0.34628 0.34805 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34833 0.36761 0.36906 0.38223 Eigenvalues --- 0.38681 0.39062 0.40935 0.41477 0.41685 Eigenvalues --- 0.41786 0.41790 0.41790 0.41790 0.44493 Eigenvalues --- 0.55614 0.69124 0.91467 RFO step: Lambda=-1.25708597D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.16255. Iteration 1 RMS(Cart)= 0.02735336 RMS(Int)= 0.00029860 Iteration 2 RMS(Cart)= 0.00043299 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000990 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69450 -0.00392 -0.00912 -0.00274 -0.01186 2.68264 R2 2.06137 0.00011 0.00026 0.00052 0.00078 2.06215 R3 2.07309 0.00061 0.00080 0.00148 0.00229 2.07538 R4 2.07309 0.00061 0.00080 0.00148 0.00229 2.07538 R5 2.60144 -0.00876 -0.01626 -0.00275 -0.01901 2.58244 R6 2.63394 0.00023 -0.00192 -0.00065 -0.00257 2.63136 R7 2.66810 0.00247 0.00208 0.00775 0.00982 2.67792 R8 2.65069 0.00160 -0.00158 0.00435 0.00277 2.65346 R9 2.04731 0.00002 -0.00075 0.00137 0.00061 2.04792 R10 2.61609 -0.00168 -0.00452 -0.00067 -0.00518 2.61090 R11 2.05198 0.00002 -0.00030 0.00013 -0.00016 2.05182 R12 2.66693 0.00037 -0.00007 0.00229 0.00222 2.66915 R13 2.05421 0.00005 -0.00011 0.00002 -0.00008 2.05412 R14 2.68740 -0.00595 0.00365 -0.01349 -0.00985 2.67755 R15 2.76918 -0.01034 -0.01062 -0.01357 -0.02419 2.74500 R16 2.55158 -0.00410 -0.01633 0.01068 -0.00565 2.54592 R17 1.88565 0.00089 -0.00143 -0.00112 -0.00255 1.88309 R18 2.43793 0.00086 -0.00034 0.00267 0.00233 2.44026 R19 2.06902 0.00080 0.00120 0.00124 0.00245 2.07147 R20 2.69953 -0.01016 -0.01532 -0.01214 -0.02747 2.67207 R21 2.65608 0.00046 -0.00181 0.00414 0.00233 2.65842 R22 2.64329 0.00122 -0.00125 0.00509 0.00385 2.64714 R23 2.62911 -0.00073 -0.00283 0.00026 -0.00257 2.62654 R24 2.05047 0.00030 0.00009 0.00020 0.00029 2.05076 R25 2.65237 0.00045 -0.00103 0.00110 0.00006 2.65244 R26 2.05551 0.00013 -0.00008 0.00052 0.00044 2.05595 R27 2.64234 0.00010 -0.00190 0.00134 -0.00056 2.64178 R28 2.86678 -0.00181 -0.00329 -0.00459 -0.00788 2.85890 R29 2.63596 -0.00056 -0.00228 -0.00009 -0.00237 2.63359 R30 2.05421 0.00017 -0.00006 0.00051 0.00045 2.05467 R31 2.05201 -0.00010 -0.00042 0.00004 -0.00038 2.05162 R32 2.06668 0.00031 0.00044 0.00066 0.00110 2.06778 R33 2.07138 0.00030 0.00071 0.00064 0.00136 2.07274 R34 2.07138 0.00030 0.00071 0.00064 0.00136 2.07274 A1 1.84130 0.00004 -0.00307 0.00434 0.00125 1.84254 A2 1.93549 0.00211 0.00393 0.00875 0.01264 1.94813 A3 1.93549 0.00211 0.00393 0.00875 0.01264 1.94813 A4 1.91981 -0.00157 -0.00236 -0.00863 -0.01101 1.90879 A5 1.91981 -0.00157 -0.00236 -0.00863 -0.01101 1.90879 A6 1.91109 -0.00111 -0.00038 -0.00456 -0.00498 1.90611 A7 2.04055 0.00479 0.00393 0.01188 0.01581 2.05636 A8 2.17107 0.00515 0.00824 0.00635 0.01459 2.18566 A9 2.02010 -0.00488 -0.00958 -0.00566 -0.01524 2.00486 A10 2.09202 -0.00027 0.00134 -0.00068 0.00065 2.09267 A11 2.10533 0.00018 0.00097 0.00055 0.00152 2.10685 A12 2.09114 0.00079 0.00150 0.00180 0.00329 2.09443 A13 2.08671 -0.00096 -0.00247 -0.00234 -0.00481 2.08190 A14 2.09782 -0.00126 -0.00081 -0.00389 -0.00469 2.09313 A15 2.08974 -0.00002 -0.00033 -0.00190 -0.00223 2.08751 A16 2.09562 0.00128 0.00114 0.00578 0.00692 2.10255 A17 2.10252 0.00008 0.00239 0.00200 0.00440 2.10692 A18 2.09647 0.00090 -0.00006 0.00418 0.00412 2.10059 A19 2.08419 -0.00098 -0.00232 -0.00618 -0.00851 2.07568 A20 2.08377 0.00230 -0.00056 0.00233 0.00177 2.08554 A21 2.07214 0.00396 -0.00780 0.01276 0.00496 2.07709 A22 2.12727 -0.00626 0.00836 -0.01509 -0.00672 2.12055 A23 2.08490 -0.00102 -0.00333 -0.00031 -0.00364 2.08126 A24 2.06230 0.00032 -0.00903 0.00398 -0.00505 2.05724 A25 2.13599 0.00070 0.01236 -0.00366 0.00870 2.14468 A26 1.82299 0.00988 0.00979 0.03193 0.04172 1.86471 A27 2.13249 -0.00265 0.00569 0.00239 0.00807 2.14056 A28 2.01763 0.00015 -0.00780 -0.00267 -0.01047 2.00716 A29 2.13307 0.00249 0.00211 0.00028 0.00239 2.13547 A30 2.14278 0.00302 0.00515 0.00860 0.01374 2.15652 A31 2.18451 0.00155 0.00387 0.00529 0.00915 2.19366 A32 2.02407 0.00034 -0.00253 0.00395 0.00142 2.02548 A33 2.07461 -0.00189 -0.00134 -0.00924 -0.01057 2.06404 A34 2.09745 0.00046 -0.00027 0.00347 0.00321 2.10065 A35 2.10933 -0.00006 0.00079 -0.00063 0.00016 2.10949 A36 2.07641 -0.00041 -0.00052 -0.00284 -0.00336 2.07305 A37 2.11570 0.00144 0.00238 0.00393 0.00631 2.12201 A38 2.08327 -0.00087 -0.00159 -0.00225 -0.00384 2.07943 A39 2.08421 -0.00057 -0.00079 -0.00168 -0.00247 2.08174 A40 2.06338 -0.00176 -0.00271 -0.00548 -0.00820 2.05518 A41 2.10448 0.00053 0.00084 0.00174 0.00259 2.10707 A42 2.11532 0.00122 0.00187 0.00373 0.00561 2.12093 A43 2.11141 0.00063 0.00102 0.00188 0.00289 2.11430 A44 2.08691 -0.00031 -0.00050 -0.00098 -0.00147 2.08544 A45 2.08486 -0.00032 -0.00052 -0.00090 -0.00142 2.08345 A46 2.10383 0.00112 0.00092 0.00544 0.00636 2.11019 A47 2.07825 -0.00158 -0.00235 -0.00744 -0.00979 2.06847 A48 2.10110 0.00047 0.00143 0.00200 0.00343 2.10453 A49 1.92885 0.00178 0.00347 0.00948 0.01290 1.94175 A50 1.93225 0.00167 0.00297 0.00715 0.01009 1.94234 A51 1.93225 0.00167 0.00297 0.00715 0.01009 1.94234 A52 1.88999 -0.00152 -0.00259 -0.00569 -0.00832 1.88167 A53 1.88999 -0.00152 -0.00259 -0.00569 -0.00832 1.88167 A54 1.88916 -0.00230 -0.00482 -0.01339 -0.01821 1.87095 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06361 -0.00074 -0.00260 -0.00311 -0.00572 -1.06933 D3 1.06361 0.00074 0.00260 0.00311 0.00572 1.06933 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -1.04759 0.00035 0.00106 0.00371 0.00479 -1.04280 D62 1.04759 -0.00035 -0.00106 -0.00371 -0.00479 1.04280 D63 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D64 2.09400 0.00035 0.00106 0.00371 0.00479 2.09879 D65 -2.09400 -0.00035 -0.00106 -0.00371 -0.00479 -2.09879 D66 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010343 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.141665 0.001800 NO RMS Displacement 0.027439 0.001200 NO Predicted change in Energy=-9.995142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032209 0.000000 0.307097 2 8 0 0.041042 0.000000 1.724796 3 6 0 1.280948 0.000000 2.299370 4 6 0 2.487969 -0.000000 1.605079 5 6 0 3.711542 -0.000000 2.293925 6 6 0 3.724780 -0.000000 3.675492 7 6 0 2.517472 -0.000000 4.408588 8 6 0 1.281117 0.000000 3.716466 9 8 0 0.090228 0.000000 4.346428 10 1 0 0.281022 0.000000 5.324482 11 6 0 2.574705 0.000000 5.860049 12 7 0 1.515659 0.000000 6.598937 13 6 0 1.548809 0.000000 8.012546 14 6 0 2.710331 0.000000 8.806197 15 6 0 2.613720 0.000000 10.192741 16 6 0 1.369795 0.000000 10.842949 17 6 0 0.219776 0.000000 10.048110 18 6 0 0.305096 0.000000 8.657090 19 1 0 -0.594008 0.000000 8.048570 20 1 0 -0.758607 0.000000 10.522401 21 6 0 1.287194 0.000000 12.353560 22 1 0 0.247260 0.000000 12.693949 23 1 0 1.779573 -0.882831 12.779290 24 1 0 1.779573 0.882831 12.779290 25 1 0 3.524831 -0.000000 10.787334 26 1 0 3.695535 -0.000000 8.351155 27 1 0 3.585647 -0.000000 6.283838 28 1 0 4.667984 -0.000000 4.215795 29 1 0 4.642077 -0.000000 1.734450 30 1 0 2.489752 -0.000000 0.521366 31 1 0 -1.097119 0.000000 0.068823 32 1 0 0.437057 0.895276 -0.122331 33 1 0 0.437057 -0.895276 -0.122331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419590 0.000000 3 C 2.386113 1.366566 0.000000 4 C 2.834794 2.449854 1.392458 0.000000 5 C 4.238297 3.714361 2.430600 1.404151 0.000000 6 C 5.045895 4.168350 2.804644 2.411703 1.381630 7 C 4.829400 3.651773 2.444952 2.803664 2.428497 8 C 3.653577 2.346175 1.417096 2.431964 2.816130 9 O 4.041187 2.622094 2.368177 3.641999 4.162533 10 H 5.027153 3.607677 3.186088 4.324878 4.577417 11 C 6.134434 4.849718 3.788435 4.255854 3.742945 12 N 6.479440 5.092322 4.305968 5.087632 4.832704 13 C 7.865975 6.466001 5.719452 6.475929 6.113922 14 C 8.930634 7.567783 6.661976 7.204550 6.588786 15 C 10.233616 8.850128 8.005097 8.588582 7.974741 16 C 10.628725 9.214462 8.544041 9.305297 8.863949 17 C 9.744272 8.325233 7.821064 8.742394 8.504105 18 C 8.356803 6.937321 6.432176 7.382126 7.217599 19 H 7.761831 6.355581 6.047211 7.142629 7.187050 20 H 10.241098 8.833872 8.472191 9.489936 9.364296 21 C 12.118502 10.701566 10.054191 10.815345 10.347643 22 H 12.390004 10.971091 10.445850 11.312993 10.961831 23 H 12.633984 11.225138 10.528852 11.231393 10.698353 24 H 12.633984 11.225138 10.528852 11.231393 10.698353 25 H 11.067425 9.709088 8.779552 9.240610 8.495460 26 H 8.865830 7.567295 6.515698 6.853302 6.057250 27 H 6.986438 5.774867 4.603001 4.805796 3.991898 28 H 6.113079 5.254871 3.891619 3.401221 2.146710 29 H 4.887361 4.601046 3.408273 2.157990 1.085776 30 H 2.531047 2.728447 2.150001 1.083715 2.152844 31 H 1.091241 2.009392 3.260452 3.900377 5.298519 32 H 1.098244 2.090509 2.716304 2.826961 4.166781 33 H 1.098244 2.090509 2.716304 2.826961 4.166781 6 7 8 9 10 6 C 0.000000 7 C 1.412452 0.000000 8 C 2.444007 1.416901 0.000000 9 O 3.695961 2.428040 1.347245 0.000000 10 H 3.818199 2.416728 1.893649 0.996490 0.000000 11 C 2.468798 1.452589 2.503661 2.909239 2.355380 12 N 3.664253 2.408581 2.891997 2.665642 1.774419 13 C 4.852308 3.731866 4.304412 3.945615 2.972031 14 C 5.230033 4.401836 5.286588 5.172473 4.245454 15 C 6.611277 5.784954 6.611956 6.367682 5.398279 16 C 7.544428 6.535914 7.127035 6.621335 5.624847 17 C 7.272916 6.089632 6.419981 5.703153 4.724024 18 C 6.042397 4.790029 5.036108 4.316014 3.332695 19 H 6.146197 4.788609 4.720510 3.764841 2.861176 20 H 8.184187 6.936239 7.105014 6.234032 5.300867 21 C 9.013916 8.039662 8.637096 8.096103 7.100726 22 H 9.665697 8.590755 9.036817 8.348997 7.369544 23 H 9.351061 8.449411 9.119354 8.645602 7.655011 24 H 9.351061 8.449411 9.119354 8.645602 7.655011 25 H 7.114652 6.457800 7.418317 7.299436 6.353349 26 H 4.675754 4.114811 5.225873 5.388513 4.562855 27 H 2.612054 2.158138 3.449965 3.996437 3.441062 28 H 1.086996 2.159137 3.423478 4.579620 4.524890 29 H 2.146876 3.415400 3.901852 5.248025 5.648640 30 H 3.387301 3.887320 3.416060 4.515398 5.286626 31 H 6.021526 5.647905 4.354458 4.439336 5.433344 32 H 5.102363 5.065459 4.031169 4.570735 5.522105 33 H 5.102363 5.065459 4.031169 4.570735 5.522105 11 12 13 14 15 11 C 0.000000 12 N 1.291331 0.000000 13 C 2.384472 1.413998 0.000000 14 C 2.949268 2.509828 1.406774 0.000000 15 C 4.332867 3.757814 2.426372 1.389905 0.000000 16 C 5.126510 4.246518 2.836058 2.438318 1.403610 17 C 4.804741 3.684576 2.431017 2.783021 2.398308 18 C 3.602022 2.387772 1.400806 2.409852 2.772718 19 H 3.851021 2.559712 2.143119 3.390081 3.858366 20 H 5.731361 4.534959 3.409331 3.870256 3.388402 21 C 6.619922 5.759156 4.348890 3.822185 2.535510 22 H 7.219362 6.225593 4.858967 4.602318 3.443279 23 H 7.020507 6.248664 4.853296 4.175065 2.857521 24 H 7.020507 6.248664 4.853296 4.175065 2.857521 25 H 5.018055 4.645368 3.406481 2.142035 1.087964 26 H 2.731642 2.796806 2.173266 1.085214 2.135828 27 H 1.096175 2.093834 2.671543 2.669920 4.027923 28 H 2.661840 3.951775 4.913713 4.990411 6.320117 29 H 4.614607 5.782537 6.998771 7.330843 8.698098 30 H 5.339359 6.155138 7.550043 8.287767 9.672169 31 H 6.857156 7.033420 8.372794 9.530917 10.782580 32 H 6.415601 6.865883 8.259161 9.256776 10.580174 33 H 6.415601 6.865883 8.259161 9.256776 10.580174 16 17 18 19 20 16 C 0.000000 17 C 1.397967 0.000000 18 C 2.431371 1.393634 0.000000 19 H 3.415418 2.158797 1.085673 0.000000 20 H 2.152405 1.087284 2.147289 2.479301 0.000000 21 C 1.512867 2.540567 3.824710 4.698070 2.745623 22 H 2.164783 2.645982 4.037273 4.720940 2.393196 23 H 2.167192 3.266757 4.466095 5.365910 3.509316 24 H 2.167192 3.266757 4.466095 5.365910 3.509316 25 H 2.155753 3.386715 3.860652 4.946278 4.291623 26 H 3.408534 3.867887 3.404213 4.300201 4.955168 27 H 5.069072 5.049636 4.048992 4.536937 6.069428 28 H 7.402515 7.335015 6.225745 6.509895 8.319927 29 H 9.678460 9.416670 8.168987 8.202725 10.314818 30 H 10.382167 9.793448 8.423938 8.134395 10.515348 31 H 11.052939 10.065802 8.701985 7.995591 10.459058 32 H 11.041236 10.212081 8.825937 8.284216 10.749021 33 H 11.041236 10.212081 8.825937 8.284216 10.749021 21 22 23 24 25 21 C 0.000000 22 H 1.094224 0.000000 23 H 1.096847 1.770496 0.000000 24 H 1.096847 1.770496 1.765662 0.000000 25 H 2.731315 3.791787 2.791631 2.791631 0.000000 26 H 4.671119 5.545309 4.904965 4.904965 2.442152 27 H 6.490332 7.227333 6.799425 6.799425 4.503906 28 H 8.812092 9.561480 9.080515 9.080515 6.670227 29 H 11.136460 11.807838 11.443854 11.443854 9.121565 30 H 11.893147 12.377421 12.310176 12.310176 10.318017 31 H 12.513981 12.696502 13.061804 13.061804 11.672570 32 H 12.536830 12.848913 13.092587 12.971288 11.373507 33 H 12.536830 12.848913 12.971288 13.092587 11.373507 26 27 28 29 30 26 H 0.000000 27 H 2.070235 0.000000 28 H 4.248160 2.334150 0.000000 29 H 6.684065 4.670436 2.481480 0.000000 30 H 7.922089 5.865754 4.288764 2.470643 0.000000 31 H 9.569041 7.781691 7.101675 5.976010 3.615306 32 H 9.122453 7.194035 6.125488 4.683092 2.330112 33 H 9.122453 7.194035 6.125488 4.683092 2.330112 31 32 33 31 H 0.000000 32 H 1.786549 0.000000 33 H 1.786549 1.790553 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080611 -5.371309 -0.000000 2 8 0 1.886310 -3.965079 -0.000000 3 6 0 0.601783 -3.498716 0.000000 4 6 0 -0.541397 -4.293751 0.000000 5 6 0 -1.819429 -3.712138 0.000000 6 6 0 -1.950846 -2.336772 0.000000 7 6 0 -0.810701 -1.503051 0.000000 8 6 0 0.480348 -2.086833 0.000000 9 8 0 1.612959 -1.357272 -0.000000 10 1 0 1.339168 -0.399133 -0.000000 11 6 0 -0.991932 -0.061812 0.000000 12 7 0 0.000000 0.764993 -0.000000 13 6 0 -0.153998 2.170580 -0.000000 14 6 0 -1.379175 2.861923 0.000000 15 6 0 -1.401571 4.251648 0.000000 16 6 0 -0.217851 5.005920 -0.000000 17 6 0 0.995967 4.312408 -0.000000 18 6 0 1.029996 2.919190 -0.000000 19 1 0 1.977876 2.389842 -0.000000 20 1 0 1.930175 4.868684 -0.000000 21 6 0 -0.264823 6.518058 -0.000000 22 1 0 0.742168 6.946190 -0.000000 23 1 0 -0.791827 6.900091 -0.882831 24 1 0 -0.791827 6.900091 0.882831 25 1 0 -2.360222 4.766092 0.000000 26 1 0 -2.321825 2.324242 0.000000 27 1 0 -2.035431 0.273912 0.000000 28 1 0 -2.936826 -1.879166 0.000000 29 1 0 -2.698674 -4.349191 0.000000 30 1 0 -0.450435 -5.373641 0.000000 31 1 0 3.162005 -5.517580 -0.000000 32 1 0 1.649814 -5.839319 0.895276 33 1 0 1.649814 -5.839319 -0.895276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3320639 0.1579561 0.1414632 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1183.4603200016 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.65D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000000 0.000000 0.012601 Ang= 1.44 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.816874685 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229844 0.000000000 0.002536200 2 8 0.002586415 -0.000000000 -0.000574499 3 6 -0.002773280 0.000000000 -0.002483721 4 6 -0.001595402 0.000000000 0.000013220 5 6 0.001275149 -0.000000000 0.001364835 6 6 0.000896365 -0.000000000 -0.001343102 7 6 -0.000809692 0.000000000 0.000667581 8 6 -0.003845936 0.000000000 0.004328358 9 8 0.004339034 -0.000000000 -0.002335061 10 1 0.001707210 -0.000000000 -0.000005265 11 6 -0.000108792 -0.000000000 -0.001338336 12 7 -0.001502490 0.000000000 0.002509718 13 6 -0.000150383 -0.000000000 -0.004704812 14 6 0.000362963 -0.000000000 0.000689787 15 6 0.000297266 -0.000000000 -0.000476221 16 6 -0.000096863 0.000000000 0.002030357 17 6 -0.000470652 0.000000000 -0.000689497 18 6 -0.000476032 0.000000000 0.001622339 19 1 -0.000080211 0.000000000 -0.000223591 20 1 -0.000155177 0.000000000 -0.000008166 21 6 -0.000184079 -0.000000000 -0.002100666 22 1 -0.000004384 0.000000000 0.000242407 23 1 0.000129757 -0.000005969 0.000370549 24 1 0.000129757 0.000005969 0.000370549 25 1 0.000176826 -0.000000000 -0.000042490 26 1 0.000296779 -0.000000000 -0.000324975 27 1 0.000370987 -0.000000000 0.000704736 28 1 0.000007904 0.000000000 0.000410881 29 1 -0.000134910 0.000000000 -0.000144300 30 1 -0.000096105 0.000000000 -0.000296313 31 1 -0.000055042 -0.000000000 -0.000413075 32 1 0.000096430 0.000084810 -0.000178713 33 1 0.000096430 -0.000084810 -0.000178713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704812 RMS 0.001211417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006439041 RMS 0.000972823 Search for a local minimum. Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.07D-03 DEPred=-1.00D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 1.3994D+00 2.6131D-01 Trust test= 1.07D+00 RLast= 8.71D-02 DXMaxT set to 8.32D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01128 0.01289 0.01290 0.01480 Eigenvalues --- 0.01495 0.01524 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 --- 0.03120 0.06860 0.06868 0.09661 0.10284 Eigenvalues --- 0.14166 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16363 0.20332 Eigenvalues --- 0.21163 0.22031 0.22219 0.22946 0.23419 Eigenvalues --- 0.23688 0.24809 0.24977 0.24998 0.25000 Eigenvalues --- 0.25138 0.25977 0.27534 0.28019 0.29486 Eigenvalues --- 0.30670 0.32175 0.33705 0.34785 0.34803 Eigenvalues --- 0.34810 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34831 0.35367 0.36740 0.37967 0.38199 Eigenvalues --- 0.38741 0.39814 0.40987 0.41677 0.41702 Eigenvalues --- 0.41788 0.41790 0.41790 0.42365 0.44714 Eigenvalues --- 0.56094 0.68084 0.79413 RFO step: Lambda=-3.45214392D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.07556. Iteration 1 RMS(Cart)= 0.00902094 RMS(Int)= 0.00001835 Iteration 2 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 ClnCor: largest displacement from symmetrization is 3.23D-09 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68264 -0.00176 -0.00090 -0.00474 -0.00564 2.67700 R2 2.06215 0.00014 0.00006 0.00064 0.00070 2.06285 R3 2.07538 0.00018 0.00017 0.00081 0.00098 2.07636 R4 2.07538 0.00018 0.00017 0.00081 0.00098 2.07636 R5 2.58244 -0.00277 -0.00144 -0.00582 -0.00726 2.57518 R6 2.63136 -0.00031 -0.00019 -0.00132 -0.00152 2.62985 R7 2.67792 0.00053 0.00074 0.00498 0.00572 2.68364 R8 2.65346 0.00206 0.00021 0.00588 0.00609 2.65955 R9 2.04792 0.00030 0.00005 0.00137 0.00142 2.04934 R10 2.61090 -0.00017 -0.00039 -0.00052 -0.00091 2.60999 R11 2.05182 -0.00004 -0.00001 -0.00003 -0.00005 2.05177 R12 2.66915 0.00063 0.00017 0.00335 0.00352 2.67267 R13 2.05412 0.00021 -0.00001 0.00072 0.00071 2.05484 R14 2.67755 -0.00246 -0.00074 -0.00246 -0.00320 2.67435 R15 2.74500 -0.00143 -0.00183 -0.00093 -0.00276 2.74224 R16 2.54592 -0.00644 -0.00043 -0.01434 -0.01477 2.53115 R17 1.88309 0.00032 -0.00019 0.00318 0.00298 1.88608 R18 2.44026 0.00100 0.00018 0.00271 0.00288 2.44315 R19 2.07147 0.00061 0.00019 0.00199 0.00218 2.07365 R20 2.67207 -0.00325 -0.00208 -0.01098 -0.01305 2.65902 R21 2.65842 0.00060 0.00018 0.00284 0.00301 2.66143 R22 2.64714 0.00107 0.00029 0.00470 0.00500 2.65214 R23 2.62654 -0.00006 -0.00019 0.00046 0.00027 2.62681 R24 2.05076 0.00041 0.00002 0.00135 0.00137 2.05213 R25 2.65244 0.00074 0.00000 0.00251 0.00251 2.65495 R26 2.05595 0.00012 0.00003 0.00055 0.00058 2.05654 R27 2.64178 0.00074 -0.00004 0.00259 0.00254 2.64432 R28 2.85890 -0.00112 -0.00060 -0.00477 -0.00537 2.85354 R29 2.63359 -0.00023 -0.00018 -0.00010 -0.00028 2.63331 R30 2.05467 0.00014 0.00003 0.00060 0.00063 2.05530 R31 2.05162 0.00019 -0.00003 0.00067 0.00064 2.05226 R32 2.06778 0.00008 0.00008 0.00034 0.00042 2.06821 R33 2.07274 0.00021 0.00010 0.00072 0.00083 2.07357 R34 2.07274 0.00021 0.00010 0.00072 0.00083 2.07357 A1 1.84254 0.00059 0.00009 0.00735 0.00744 1.84998 A2 1.94813 0.00003 0.00096 0.00058 0.00152 1.94965 A3 1.94813 0.00003 0.00096 0.00058 0.00152 1.94965 A4 1.90879 -0.00021 -0.00083 -0.00240 -0.00324 1.90555 A5 1.90879 -0.00021 -0.00083 -0.00240 -0.00324 1.90555 A6 1.90611 -0.00021 -0.00038 -0.00353 -0.00392 1.90219 A7 2.05636 -0.00016 0.00119 0.00261 0.00381 2.06017 A8 2.18566 0.00048 0.00110 0.00105 0.00215 2.18781 A9 2.00486 0.00056 -0.00115 0.00194 0.00079 2.00565 A10 2.09267 -0.00103 0.00005 -0.00299 -0.00294 2.08973 A11 2.10685 0.00016 0.00011 0.00112 0.00123 2.10808 A12 2.09443 -0.00018 0.00025 -0.00104 -0.00080 2.09364 A13 2.08190 0.00002 -0.00036 -0.00007 -0.00044 2.08147 A14 2.09313 0.00004 -0.00035 0.00037 0.00002 2.09315 A15 2.08751 -0.00022 -0.00017 -0.00218 -0.00235 2.08516 A16 2.10255 0.00018 0.00052 0.00181 0.00233 2.10488 A17 2.10692 -0.00095 0.00033 -0.00136 -0.00103 2.10590 A18 2.10059 0.00084 0.00031 0.00384 0.00415 2.10474 A19 2.07568 0.00011 -0.00064 -0.00248 -0.00313 2.07255 A20 2.08554 0.00080 0.00013 0.00045 0.00058 2.08612 A21 2.07709 0.00322 0.00037 0.00669 0.00706 2.08416 A22 2.12055 -0.00401 -0.00051 -0.00713 -0.00764 2.11291 A23 2.08126 0.00099 -0.00028 0.00242 0.00214 2.08340 A24 2.05724 0.00205 -0.00038 0.00269 0.00231 2.05955 A25 2.14468 -0.00304 0.00066 -0.00511 -0.00445 2.14024 A26 1.86471 -0.00316 0.00315 -0.00825 -0.00510 1.85961 A27 2.14056 -0.00189 0.00061 0.00152 0.00213 2.14269 A28 2.00716 0.00147 -0.00079 0.00428 0.00348 2.01064 A29 2.13547 0.00042 0.00018 -0.00579 -0.00561 2.12986 A30 2.15652 -0.00158 0.00104 -0.00481 -0.00377 2.15276 A31 2.19366 -0.00083 0.00069 -0.00353 -0.00284 2.19082 A32 2.02548 0.00116 0.00011 0.00684 0.00695 2.03243 A33 2.06404 -0.00033 -0.00080 -0.00331 -0.00411 2.05993 A34 2.10065 0.00012 0.00024 0.00127 0.00151 2.10217 A35 2.10949 -0.00023 0.00001 -0.00185 -0.00184 2.10764 A36 2.07305 0.00012 -0.00025 0.00058 0.00033 2.07338 A37 2.12201 0.00015 0.00048 0.00119 0.00167 2.12367 A38 2.07943 -0.00021 -0.00029 -0.00150 -0.00179 2.07765 A39 2.08174 0.00006 -0.00019 0.00031 0.00012 2.08186 A40 2.05518 -0.00016 -0.00062 -0.00142 -0.00204 2.05314 A41 2.10707 0.00007 0.00020 0.00053 0.00073 2.10780 A42 2.12093 0.00009 0.00042 0.00089 0.00132 2.12225 A43 2.11430 -0.00001 0.00022 0.00006 0.00028 2.11458 A44 2.08544 0.00008 -0.00011 0.00044 0.00033 2.08577 A45 2.08345 -0.00007 -0.00011 -0.00051 -0.00061 2.08283 A46 2.11019 0.00024 0.00048 0.00221 0.00269 2.11288 A47 2.06847 -0.00027 -0.00074 -0.00254 -0.00327 2.06519 A48 2.10453 0.00002 0.00026 0.00033 0.00058 2.10511 A49 1.94175 0.00022 0.00097 0.00287 0.00383 1.94558 A50 1.94234 0.00030 0.00076 0.00274 0.00349 1.94583 A51 1.94234 0.00030 0.00076 0.00274 0.00349 1.94583 A52 1.88167 -0.00024 -0.00063 -0.00200 -0.00265 1.87902 A53 1.88167 -0.00024 -0.00063 -0.00200 -0.00265 1.87902 A54 1.87095 -0.00040 -0.00138 -0.00488 -0.00626 1.86469 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06933 0.00012 -0.00043 0.00187 0.00144 -1.06789 D3 1.06933 -0.00012 0.00043 -0.00187 -0.00144 1.06789 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D60 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -1.04280 0.00005 0.00036 0.00126 0.00162 -1.04118 D62 1.04280 -0.00005 -0.00036 -0.00126 -0.00162 1.04118 D63 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.09879 0.00005 0.00036 0.00126 0.00162 2.10041 D65 -2.09879 -0.00005 -0.00036 -0.00126 -0.00162 -2.10041 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006439 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.050363 0.001800 NO RMS Displacement 0.009029 0.001200 NO Predicted change in Energy=-1.779273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035686 0.000000 0.315981 2 8 0 0.045638 0.000000 1.730253 3 6 0 1.283209 0.000000 2.300728 4 6 0 2.489634 -0.000000 1.607009 5 6 0 3.716767 -0.000000 2.296096 6 6 0 3.731529 -0.000000 3.677164 7 6 0 2.522689 -0.000000 4.411323 8 6 0 1.287355 0.000000 3.720843 9 8 0 0.106589 0.000000 4.353189 10 1 0 0.307673 0.000000 5.330792 11 6 0 2.569739 0.000000 5.861690 12 7 0 1.505862 0.000000 6.596296 13 6 0 1.537325 0.000000 8.003035 14 6 0 2.701558 0.000000 8.795542 15 6 0 2.609473 0.000000 10.182535 16 6 0 1.367597 0.000000 10.839498 17 6 0 0.214175 0.000000 10.047225 18 6 0 0.295073 0.000000 8.656090 19 1 0 -0.605885 0.000000 8.049710 20 1 0 -0.763291 0.000000 10.524165 21 6 0 1.291496 0.000000 12.347607 22 1 0 0.254118 0.000000 12.696411 23 1 0 1.786407 -0.881140 12.775027 24 1 0 1.786407 0.881140 12.775027 25 1 0 3.523839 -0.000000 10.772681 26 1 0 3.685776 -0.000000 8.336648 27 1 0 3.577248 -0.000000 6.296493 28 1 0 4.673411 -0.000000 4.220524 29 1 0 4.645350 -0.000000 1.733434 30 1 0 2.490710 -0.000000 0.522543 31 1 0 -1.100571 0.000000 0.075900 32 1 0 0.432197 0.894451 -0.117979 33 1 0 0.432197 -0.894451 -0.117979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416608 0.000000 3 C 2.383003 1.362726 0.000000 4 C 2.836193 2.447101 1.391656 0.000000 5 C 4.242847 3.714480 2.433562 1.407372 0.000000 6 C 5.048708 4.168483 2.808709 2.414093 1.381147 7 C 4.828779 3.650194 2.447636 2.804509 2.428994 8 C 3.652878 2.346126 1.420121 2.431824 2.816371 9 O 4.039714 2.623644 2.365805 3.635988 4.155119 10 H 5.026552 3.610061 3.183231 4.315960 4.564132 11 C 6.127244 4.841472 3.786240 4.255435 3.745549 12 N 6.466739 5.080416 4.301335 5.085350 4.835268 13 C 7.846347 6.447706 5.707967 6.466532 6.108938 14 C 8.910412 7.547994 6.647881 7.191656 6.578256 15 C 10.214977 8.832571 7.992613 8.576363 7.963795 16 C 10.616667 9.204668 8.539188 9.300421 8.860493 17 C 9.734451 8.318679 7.819914 8.741565 8.505772 18 C 8.346665 6.930327 6.431722 7.382794 7.222016 19 H 7.754720 6.352953 6.051403 7.147771 7.196485 20 H 10.234081 8.831039 8.474260 9.491954 9.368673 21 C 12.104603 10.690199 10.046882 10.807219 10.339962 22 H 12.383821 10.968139 10.446495 11.312487 10.961591 23 H 12.622371 11.215780 10.523335 11.224775 10.691618 24 H 12.622371 11.215780 10.523335 11.224775 10.691618 25 H 11.045940 9.688311 8.763242 9.223835 8.478781 26 H 8.841967 7.542881 6.496512 6.835115 6.040632 27 H 6.987117 5.772592 4.607467 4.813955 4.002830 28 H 6.117274 5.255257 3.896034 3.405781 2.149091 29 H 4.890937 4.599713 3.409665 2.159420 1.085751 30 H 2.534826 2.727075 2.149418 1.084467 2.156086 31 H 1.091613 2.012630 3.260715 3.903058 5.304339 32 H 1.098762 2.089362 2.715586 2.829960 4.173272 33 H 1.098762 2.089362 2.715586 2.829960 4.173272 6 7 8 9 10 6 C 0.000000 7 C 1.414315 0.000000 8 C 2.444564 1.415207 0.000000 9 O 3.687438 2.416798 1.339429 0.000000 10 H 3.802273 2.398274 1.884599 0.998069 0.000000 11 C 2.474250 1.451130 2.495543 2.888370 2.323531 12 N 3.670821 2.409988 2.883743 2.643764 1.742744 13 C 4.850536 3.724424 4.289482 3.920252 2.941586 14 C 5.220980 4.387866 5.268068 5.144741 4.211315 15 C 6.601429 5.771864 6.595564 6.343950 5.370074 16 C 7.542361 6.531131 7.119108 6.607749 5.609749 17 C 7.276638 6.090371 6.416761 5.695052 4.717360 18 C 6.049706 4.793779 5.034013 4.307027 3.325322 19 H 6.158922 4.798524 4.724770 3.764556 2.868293 20 H 8.190533 6.940065 7.105655 6.231984 5.302649 21 C 9.007238 8.031216 8.626765 8.081752 7.085450 22 H 9.666395 8.590057 9.034843 8.344525 7.365813 23 H 9.345107 8.442160 9.110637 8.632818 7.640661 24 H 9.345107 8.442160 9.110637 8.632818 7.640661 25 H 7.098556 6.439656 7.397992 7.272377 6.321225 26 H 4.659709 4.094014 5.201738 5.355233 4.521809 27 H 2.623869 2.160084 3.446387 3.977675 3.409208 28 H 1.087374 2.159169 3.422726 4.568748 4.504705 29 H 2.147826 3.417131 3.902041 5.240560 5.635284 30 H 3.389877 3.888912 3.417190 4.511971 5.280616 31 H 6.026466 5.650124 4.357499 4.444372 5.440316 32 H 5.107714 5.068015 4.033348 4.571369 5.523102 33 H 5.107714 5.068015 4.033348 4.571369 5.523102 11 12 13 14 15 11 C 0.000000 12 N 1.292857 0.000000 13 C 2.377233 1.407091 0.000000 14 C 2.936812 2.503272 1.408370 0.000000 15 C 4.321028 3.752209 2.428934 1.390047 0.000000 16 C 5.120910 4.245455 2.841537 2.440739 1.404940 17 C 4.802852 3.684748 2.435044 2.784562 2.399117 18 C 3.603162 2.389302 1.403450 2.410522 2.772451 19 H 3.856425 2.563569 2.143718 3.390492 3.858428 20 H 5.731297 4.536211 3.413053 3.872120 3.390022 21 C 6.610675 5.755305 4.351521 3.821706 2.534679 22 H 7.216336 6.227220 4.865634 4.605077 3.444890 23 H 7.013148 6.247547 4.859049 4.177345 2.859171 24 H 7.013148 6.247547 4.859049 4.177345 2.859171 25 H 5.002813 4.638364 3.408398 2.141314 1.088272 26 H 2.714951 2.789418 2.174199 1.085942 2.136756 27 H 1.097328 2.092969 2.659619 2.648033 4.004736 28 H 2.668119 3.959502 4.913494 4.981866 6.309153 29 H 4.620678 5.788248 6.997694 7.324732 8.690921 30 H 5.339732 6.153080 7.541001 8.275685 9.660722 31 H 6.851754 7.022040 8.354517 9.512535 10.766081 32 H 6.412922 6.858155 8.244527 9.241261 10.566038 33 H 6.412922 6.858155 8.244527 9.241261 10.566038 16 17 18 19 20 16 C 0.000000 17 C 1.399314 0.000000 18 C 2.432608 1.393485 0.000000 19 H 3.417243 2.159297 1.086011 0.000000 20 H 2.154094 1.087618 2.147053 2.479456 0.000000 21 C 1.510027 2.540153 3.823631 4.698082 2.747197 22 H 2.165169 2.649487 4.040528 4.725614 2.398703 23 H 2.167506 3.269439 4.468348 5.369180 3.513368 24 H 2.167506 3.269439 4.468348 5.369180 3.513368 25 H 2.157277 3.388239 3.860685 4.946634 4.294327 26 H 3.411483 3.870154 3.405718 4.301242 4.957765 27 H 5.051876 5.037683 4.042323 4.535677 6.059166 28 H 7.398596 7.337249 6.232503 6.521781 8.324279 29 H 9.678020 9.420957 8.176068 8.214062 10.321354 30 H 10.377907 9.792966 8.424691 8.139235 10.517650 31 H 11.042957 10.057627 8.692956 7.989140 10.453707 32 H 11.033645 10.206809 8.820609 8.281836 10.746370 33 H 11.033645 10.206809 8.820609 8.281836 10.746370 21 22 23 24 25 21 C 0.000000 22 H 1.094448 0.000000 23 H 1.097285 1.769321 0.000000 24 H 1.097285 1.769321 1.762280 0.000000 25 H 2.731985 3.793654 2.793648 2.793648 0.000000 26 H 4.671227 5.548315 4.907466 4.907466 2.441409 27 H 6.468434 7.211251 6.779006 6.779006 4.476507 28 H 8.802660 9.558807 9.071423 9.071423 6.652239 29 H 11.131442 11.809732 11.439701 11.439701 9.108555 30 H 11.885716 12.377617 12.304301 12.304301 10.302072 31 H 12.502670 12.693008 13.052926 13.052926 11.653595 32 H 12.527141 12.846803 13.084962 12.963938 11.356266 33 H 12.527141 12.846803 12.963938 13.084962 11.356266 26 27 28 29 30 26 H 0.000000 27 H 2.043040 0.000000 28 H 4.232954 2.347599 0.000000 29 H 6.672572 4.686401 2.487249 0.000000 30 H 7.904962 5.875293 4.294095 2.471585 0.000000 31 H 9.547202 7.783172 7.107515 5.980219 3.618948 32 H 9.103106 7.199781 6.132744 4.688116 2.334049 33 H 9.103106 7.199781 6.132744 4.688116 2.334049 31 32 33 31 H 0.000000 32 H 1.785220 0.000000 33 H 1.785220 1.788902 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152728 -5.334533 -0.000000 2 8 0 1.932479 -3.935152 -0.000000 3 6 0 0.644730 -3.489366 -0.000000 4 6 0 -0.487488 -4.298557 -0.000000 5 6 0 -1.776534 -3.733707 0.000000 6 6 0 -1.927275 -2.360811 0.000000 7 6 0 -0.796637 -1.511139 0.000000 8 6 0 0.500707 -2.076567 -0.000000 9 8 0 1.613437 -1.330978 -0.000000 10 1 0 1.317027 -0.377939 -0.000000 11 6 0 -0.986335 -0.072462 0.000000 12 7 0 -0.000000 0.763374 0.000000 13 6 0 -0.169889 2.160172 0.000000 14 6 0 -1.406529 2.834134 0.000000 15 6 0 -1.451526 4.223453 0.000000 16 6 0 -0.280409 4.999559 0.000000 17 6 0 0.945451 4.324763 -0.000000 18 6 0 1.001988 2.932426 -0.000000 19 1 0 1.958298 2.417749 -0.000000 20 1 0 1.871179 4.895674 -0.000000 21 6 0 -0.353243 6.507828 0.000000 22 1 0 0.644728 6.957129 0.000000 23 1 0 -0.887852 6.884416 -0.881140 24 1 0 -0.887852 6.884416 0.881140 25 1 0 -2.419580 4.720653 0.000000 26 1 0 -2.340754 2.280517 0.000000 27 1 0 -2.031777 0.260976 0.000000 28 1 0 -2.918102 -1.912879 0.000000 29 1 0 -2.645173 -4.385108 0.000000 30 1 0 -0.381727 -5.377854 -0.000000 31 1 0 3.236085 -5.468544 -0.000000 32 1 0 1.729872 -5.812474 0.894451 33 1 0 1.729872 -5.812474 -0.894451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3324652 0.1583267 0.1417642 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.3937568061 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.67D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 0.000000 -0.000000 -0.006271 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.817031581 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370571 -0.000000000 -0.000092275 2 8 -0.000321018 0.000000000 -0.000052994 3 6 0.000311867 -0.000000000 -0.000311570 4 6 -0.000280509 0.000000000 0.000205613 5 6 -0.000257539 0.000000000 0.000815128 6 6 0.000394078 -0.000000000 -0.000431080 7 6 0.000436202 -0.000000000 0.000363105 8 6 -0.001126510 0.000000000 -0.000309806 9 8 -0.000268928 0.000000000 -0.000802178 10 1 0.000099531 0.000000000 0.000953577 11 6 0.001400095 -0.000000000 -0.000734065 12 7 -0.000517514 0.000000000 -0.001483524 13 6 -0.000527009 0.000000000 0.001666606 14 6 -0.000171040 0.000000000 0.000506254 15 6 -0.000120558 0.000000000 -0.000201378 16 6 0.000073567 -0.000000000 -0.000462580 17 6 0.000287364 -0.000000000 -0.000201584 18 6 0.000647502 -0.000000000 -0.000140850 19 1 -0.000088999 0.000000000 0.000025802 20 1 0.000082855 -0.000000000 -0.000061403 21 6 0.000016167 0.000000000 0.000272549 22 1 -0.000033301 0.000000000 -0.000140011 23 1 0.000003145 -0.000138927 -0.000101085 24 1 0.000003145 0.000138927 -0.000101085 25 1 -0.000061450 0.000000000 -0.000025665 26 1 -0.000125973 0.000000000 0.000263965 27 1 -0.000345012 0.000000000 -0.000210563 28 1 0.000004115 -0.000000000 -0.000062642 29 1 -0.000060755 0.000000000 0.000030432 30 1 0.000037807 -0.000000000 0.000179343 31 1 -0.000011534 0.000000000 0.000379912 32 1 0.000074819 0.000047462 0.000132025 33 1 0.000074819 -0.000047462 0.000132025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666606 RMS 0.000386261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799747 RMS 0.000359540 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.57D-04 DEPred=-1.78D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 1.3994D+00 1.0788D-01 Trust test= 8.82D-01 RLast= 3.60D-02 DXMaxT set to 8.32D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01127 0.01283 0.01289 0.01478 Eigenvalues --- 0.01495 0.01524 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 --- 0.03120 0.06810 0.06848 0.09634 0.10231 Eigenvalues --- 0.14314 0.15901 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16064 0.16326 0.20431 Eigenvalues --- 0.21006 0.22021 0.22173 0.23012 0.23359 Eigenvalues --- 0.23958 0.24788 0.24979 0.24998 0.25072 Eigenvalues --- 0.25249 0.26830 0.27667 0.27823 0.30131 Eigenvalues --- 0.30914 0.32523 0.33484 0.34702 0.34805 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34946 0.35190 0.35854 0.38129 0.38279 Eigenvalues --- 0.38547 0.39522 0.41119 0.41669 0.41732 Eigenvalues --- 0.41746 0.41790 0.41791 0.44498 0.47314 Eigenvalues --- 0.56236 0.66087 0.73346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.43186929D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93224 0.06776 Iteration 1 RMS(Cart)= 0.01443859 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00007330 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67700 -0.00058 0.00038 -0.00228 -0.00190 2.67510 R2 2.06285 -0.00007 -0.00005 -0.00005 -0.00009 2.06276 R3 2.07636 0.00002 -0.00007 0.00022 0.00015 2.07651 R4 2.07636 0.00002 -0.00007 0.00022 0.00015 2.07651 R5 2.57518 -0.00038 0.00049 -0.00155 -0.00106 2.57412 R6 2.62985 -0.00035 0.00010 -0.00120 -0.00110 2.62875 R7 2.68364 -0.00052 -0.00039 0.00013 -0.00026 2.68338 R8 2.65955 -0.00000 -0.00041 0.00090 0.00049 2.66003 R9 2.04934 -0.00018 -0.00010 -0.00016 -0.00025 2.04909 R10 2.60999 -0.00090 0.00006 -0.00206 -0.00200 2.60799 R11 2.05177 -0.00007 0.00000 -0.00018 -0.00017 2.05160 R12 2.67267 -0.00016 -0.00024 0.00047 0.00023 2.67290 R13 2.05484 -0.00003 -0.00005 0.00006 0.00001 2.05484 R14 2.67435 0.00071 0.00022 0.00171 0.00193 2.67628 R15 2.74224 -0.00111 0.00019 -0.00268 -0.00249 2.73975 R16 2.53115 0.00022 0.00100 -0.00126 -0.00026 2.53090 R17 1.88608 0.00095 -0.00020 0.00274 0.00253 1.88861 R18 2.44315 0.00033 -0.00020 0.00103 0.00084 2.44398 R19 2.07365 -0.00040 -0.00015 -0.00067 -0.00082 2.07283 R20 2.65902 0.00130 0.00088 0.00210 0.00299 2.66200 R21 2.66143 0.00007 -0.00020 0.00079 0.00058 2.66201 R22 2.65214 -0.00082 -0.00034 -0.00077 -0.00110 2.65103 R23 2.62681 -0.00052 -0.00002 -0.00097 -0.00098 2.62582 R24 2.05213 -0.00023 -0.00009 -0.00035 -0.00044 2.05169 R25 2.65495 -0.00048 -0.00017 -0.00054 -0.00071 2.65424 R26 2.05654 -0.00007 -0.00004 -0.00006 -0.00010 2.05644 R27 2.64432 -0.00041 -0.00017 -0.00040 -0.00057 2.64375 R28 2.85354 -0.00007 0.00036 -0.00111 -0.00075 2.85279 R29 2.63331 -0.00051 0.00002 -0.00112 -0.00110 2.63220 R30 2.05530 -0.00010 -0.00004 -0.00014 -0.00019 2.05511 R31 2.05226 0.00006 -0.00004 0.00027 0.00023 2.05249 R32 2.06821 -0.00001 -0.00003 0.00004 0.00001 2.06822 R33 2.07357 0.00007 -0.00006 0.00033 0.00027 2.07384 R34 2.07357 0.00007 -0.00006 0.00033 0.00027 2.07384 A1 1.84998 -0.00049 -0.00050 -0.00122 -0.00172 1.84826 A2 1.94965 -0.00010 -0.00010 -0.00046 -0.00056 1.94909 A3 1.94965 -0.00010 -0.00010 -0.00046 -0.00056 1.94909 A4 1.90555 0.00027 0.00022 0.00096 0.00118 1.90673 A5 1.90555 0.00027 0.00022 0.00096 0.00118 1.90673 A6 1.90219 0.00016 0.00027 0.00026 0.00053 1.90272 A7 2.06017 -0.00086 -0.00026 -0.00254 -0.00280 2.05737 A8 2.18781 0.00006 -0.00015 0.00010 -0.00005 2.18776 A9 2.00565 -0.00003 -0.00005 0.00036 0.00031 2.00596 A10 2.08973 -0.00003 0.00020 -0.00046 -0.00026 2.08947 A11 2.10808 0.00028 -0.00008 0.00101 0.00093 2.10901 A12 2.09364 -0.00010 0.00005 -0.00043 -0.00038 2.09326 A13 2.08147 -0.00018 0.00003 -0.00058 -0.00055 2.08092 A14 2.09315 0.00019 -0.00000 0.00063 0.00063 2.09377 A15 2.08516 -0.00010 0.00016 -0.00075 -0.00059 2.08457 A16 2.10488 -0.00009 -0.00016 0.00012 -0.00003 2.10485 A17 2.10590 -0.00046 0.00007 -0.00160 -0.00153 2.10436 A18 2.10474 0.00017 -0.00028 0.00109 0.00081 2.10555 A19 2.07255 0.00029 0.00021 0.00051 0.00072 2.07327 A20 2.08612 0.00054 -0.00004 0.00169 0.00165 2.08777 A21 2.08416 0.00029 -0.00048 0.00086 0.00038 2.08454 A22 2.11291 -0.00083 0.00052 -0.00255 -0.00204 2.11087 A23 2.08340 -0.00052 -0.00015 -0.00127 -0.00142 2.08198 A24 2.05955 0.00024 -0.00016 0.00030 0.00014 2.05969 A25 2.14024 0.00028 0.00030 0.00097 0.00127 2.14151 A26 1.85961 0.00018 0.00035 -0.00026 0.00008 1.85969 A27 2.14269 -0.00180 -0.00014 -0.00508 -0.00522 2.13746 A28 2.01064 0.00084 -0.00024 0.00331 0.00307 2.01371 A29 2.12986 0.00096 0.00038 0.00177 0.00215 2.13201 A30 2.15276 0.00165 0.00026 0.00507 0.00533 2.15808 A31 2.19082 0.00079 0.00019 0.00222 0.00241 2.19324 A32 2.03243 -0.00074 -0.00047 -0.00127 -0.00174 2.03069 A33 2.05993 -0.00005 0.00028 -0.00095 -0.00068 2.05926 A34 2.10217 0.00004 -0.00010 0.00056 0.00046 2.10262 A35 2.10764 0.00017 0.00012 0.00057 0.00070 2.10834 A36 2.07338 -0.00021 -0.00002 -0.00113 -0.00116 2.07222 A37 2.12367 -0.00013 -0.00011 -0.00021 -0.00032 2.12336 A38 2.07765 0.00008 0.00012 0.00002 0.00014 2.07779 A39 2.08186 0.00005 -0.00001 0.00018 0.00017 2.08204 A40 2.05314 0.00005 0.00014 -0.00015 -0.00001 2.05313 A41 2.10780 0.00005 -0.00005 0.00029 0.00024 2.10804 A42 2.12225 -0.00010 -0.00009 -0.00014 -0.00023 2.12202 A43 2.11458 0.00008 -0.00002 0.00025 0.00023 2.11481 A44 2.08577 -0.00002 -0.00002 0.00006 0.00004 2.08581 A45 2.08283 -0.00006 0.00004 -0.00031 -0.00027 2.08256 A46 2.11288 0.00002 -0.00018 0.00050 0.00031 2.11319 A47 2.06519 0.00006 0.00022 -0.00011 0.00011 2.06531 A48 2.10511 -0.00008 -0.00004 -0.00039 -0.00043 2.10469 A49 1.94558 -0.00017 -0.00026 -0.00055 -0.00081 1.94476 A50 1.94583 -0.00012 -0.00024 -0.00002 -0.00025 1.94557 A51 1.94583 -0.00012 -0.00024 -0.00002 -0.00025 1.94557 A52 1.87902 0.00012 0.00018 0.00008 0.00026 1.87928 A53 1.87902 0.00012 0.00018 0.00008 0.00026 1.87928 A54 1.86469 0.00019 0.00042 0.00048 0.00090 1.86559 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06789 -0.00003 -0.00010 0.00016 0.00006 -1.06782 D3 1.06789 0.00003 0.00010 -0.00016 -0.00006 1.06782 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D60 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -1.04118 -0.00004 -0.00011 -0.00029 -0.00040 -1.04158 D62 1.04118 0.00004 0.00011 0.00029 0.00040 1.04158 D63 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D64 2.10041 -0.00004 -0.00011 -0.00029 -0.00040 2.10001 D65 -2.10041 0.00004 0.00011 0.00029 0.00040 -2.10001 D66 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D67 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.039669 0.001800 NO RMS Displacement 0.014448 0.001200 NO Predicted change in Energy=-2.716318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045601 0.000000 0.331074 2 8 0 0.040057 0.000000 1.744082 3 6 0 1.280463 0.000000 2.307006 4 6 0 2.482232 -0.000000 1.606409 5 6 0 3.714306 -0.000000 2.287155 6 6 0 3.739422 -0.000000 3.667017 7 6 0 2.534891 -0.000000 4.408456 8 6 0 1.293431 0.000000 3.726932 9 8 0 0.116828 0.000000 4.366707 10 1 0 0.324321 0.000000 5.344340 11 6 0 2.590006 0.000000 5.857221 12 7 0 1.526037 0.000000 6.592473 13 6 0 1.550553 0.000000 8.000932 14 6 0 2.709165 0.000000 8.802174 15 6 0 2.607533 0.000000 10.187978 16 6 0 1.361274 0.000000 10.835768 17 6 0 0.213868 0.000000 10.035338 18 6 0 0.304476 0.000000 8.645387 19 1 0 -0.592570 0.000000 8.033020 20 1 0 -0.766956 0.000000 10.505106 21 6 0 1.273932 0.000000 12.342870 22 1 0 0.233696 0.000000 12.683070 23 1 0 1.765415 -0.881550 12.773756 24 1 0 1.765415 0.881550 12.773756 25 1 0 3.517668 -0.000000 10.784534 26 1 0 3.696842 -0.000000 8.351333 27 1 0 3.598213 -0.000000 6.289307 28 1 0 4.684926 -0.000000 4.204057 29 1 0 4.638577 -0.000000 1.717614 30 1 0 2.476439 -0.000000 0.522092 31 1 0 -1.111584 0.000000 0.096149 32 1 0 0.421167 0.894685 -0.103807 33 1 0 0.421167 -0.894685 -0.103807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415602 0.000000 3 C 2.379654 1.362164 0.000000 4 C 2.831328 2.446052 1.391073 0.000000 5 C 4.238295 3.714166 2.433923 1.407629 0.000000 6 C 5.045287 4.169290 2.810002 2.413842 1.380091 7 C 4.825348 3.650080 2.447383 2.802542 2.427125 8 C 3.650323 2.345770 1.419985 2.431022 2.816663 9 O 4.038900 2.623748 2.365674 3.635159 4.155283 10 H 5.026895 3.611462 3.184275 4.316099 4.564906 11 C 6.122476 4.839436 3.784036 4.252178 3.742916 12 N 6.455631 5.070999 4.292498 5.076923 4.829522 13 C 7.834183 6.436596 5.700328 6.462039 6.109752 14 C 8.907765 7.545913 6.650444 7.199343 6.592100 15 C 10.207727 8.825606 7.991924 8.582484 7.977967 16 C 10.598485 9.187185 8.529145 9.297184 8.866541 17 C 9.707732 8.293077 7.801586 8.728822 8.502200 18 C 8.321680 6.906368 6.413083 7.368164 7.214849 19 H 7.721344 6.320677 6.024575 7.124307 7.180818 20 H 10.199572 8.798114 8.449898 9.473333 9.360364 21 C 12.084056 10.670368 10.035867 10.804240 10.347600 22 H 12.355154 10.940702 10.428732 11.302582 10.963106 23 H 12.604652 11.198558 10.514998 11.224999 10.702528 24 H 12.604652 11.198558 10.514998 11.224999 10.702528 25 H 11.044081 9.686256 8.767758 9.236348 8.499654 26 H 8.850448 7.551678 6.509438 6.853414 6.064203 27 H 6.984119 5.772308 4.607677 4.814037 4.003835 28 H 6.113745 5.256071 3.897329 3.405824 2.148632 29 H 4.885081 4.598596 3.409444 2.159211 1.085659 30 H 2.529264 2.725659 2.148552 1.084332 2.155866 31 H 1.091563 2.010463 3.257266 3.898256 5.299974 32 H 1.098843 2.088157 2.711248 2.823701 4.166764 33 H 1.098843 2.088157 2.711248 2.823701 4.166764 6 7 8 9 10 6 C 0.000000 7 C 1.414435 0.000000 8 C 2.446725 1.416227 0.000000 9 O 3.689547 2.418423 1.339293 0.000000 10 H 3.804777 2.400520 1.885519 0.999410 0.000000 11 C 2.473489 1.449813 2.493840 2.887601 2.323010 12 N 3.668428 2.405767 2.874967 2.634370 1.732616 13 C 4.855303 3.724890 4.281727 3.906810 2.925940 14 C 5.237487 4.397173 5.269003 5.137469 4.200488 15 C 6.618467 5.779979 6.593329 6.331731 5.354801 16 C 7.552918 6.533584 7.109160 6.587670 5.588475 17 C 7.279083 6.086785 6.400113 5.669462 4.692299 18 C 6.048390 4.788145 5.016895 4.282793 3.301107 19 H 6.150459 4.787325 4.701000 3.734314 2.840721 20 H 8.189438 6.933349 7.084408 6.201695 5.274883 21 C 9.019372 8.033987 8.615960 8.059657 7.062662 22 H 9.673641 8.588640 9.018617 8.317185 7.339290 23 H 9.359836 8.446743 9.101919 8.612401 7.619062 24 H 9.359836 8.446743 9.101919 8.612401 7.619062 25 H 7.120971 6.451374 7.399796 7.263210 6.308184 26 H 4.684509 4.110524 5.211667 5.356655 4.518396 27 H 2.626089 2.160614 3.446417 3.976988 3.407540 28 H 1.087377 2.159729 3.424893 4.570992 4.507229 29 H 2.146778 3.415571 3.902226 5.240602 5.636129 30 H 3.389053 3.886803 3.416212 4.510967 5.280689 31 H 6.023568 5.647369 4.355076 4.443722 5.441078 32 H 5.101999 5.062490 4.029375 4.569308 5.521969 33 H 5.101999 5.062490 4.029375 4.569308 5.521969 11 12 13 14 15 11 C 0.000000 12 N 1.293300 0.000000 13 C 2.382427 1.408672 0.000000 14 C 2.947363 2.506506 1.408677 0.000000 15 C 4.330793 3.754636 2.429069 1.389526 0.000000 16 C 5.127935 4.246493 2.841148 2.439737 1.404562 17 C 4.806527 3.684441 2.434242 2.783380 2.398527 18 C 3.605207 2.388863 1.402865 2.409796 2.771942 19 H 3.855243 2.561967 2.143364 3.390141 3.858045 20 H 5.733414 4.535032 3.411999 3.870839 3.389358 21 C 6.617832 5.755921 4.350741 3.820527 2.534177 22 H 7.221110 6.226196 4.863798 4.603184 3.443921 23 H 7.021079 6.248415 4.858307 4.176273 2.858766 24 H 7.021079 6.248415 4.858307 4.176273 2.858766 25 H 5.013879 4.641117 3.408516 2.140894 1.088221 26 H 2.728678 2.793919 2.174704 1.085709 2.135383 27 H 1.096895 2.094235 2.668814 2.665503 4.022572 28 H 2.668640 3.960190 4.923469 5.004629 6.334261 29 H 4.618765 5.783784 7.001141 7.342590 8.710466 30 H 5.336337 6.144330 7.535934 8.283352 9.666775 31 H 6.847753 7.011368 8.341018 9.507524 10.755318 32 H 6.406104 6.845536 8.231814 9.238609 10.559427 33 H 6.406104 6.845536 8.231814 9.238609 10.559427 16 17 18 19 20 16 C 0.000000 17 C 1.399010 0.000000 18 C 2.431993 1.392901 0.000000 19 H 3.416563 2.158615 1.086133 0.000000 20 H 2.153764 1.087519 2.146281 2.478229 0.000000 21 C 1.509631 2.539378 3.822464 4.696663 2.746380 22 H 2.164245 2.647807 4.038304 4.722889 2.396838 23 H 2.167085 3.268542 4.467092 5.367663 3.512380 24 H 2.167085 3.268542 4.467092 5.367663 3.512380 25 H 2.157003 3.387682 3.860124 4.946199 4.293726 26 H 3.409882 3.868719 3.405087 4.301207 4.956232 27 H 5.066972 5.048419 4.049668 4.539075 6.068579 28 H 7.417968 7.348074 6.238089 6.520193 8.332240 29 H 9.689244 9.421390 8.171810 8.200565 10.316967 30 H 10.373789 9.778603 8.408647 8.113745 10.496674 31 H 11.020638 10.027178 8.665720 7.953823 10.414660 32 H 11.016286 10.180653 8.795593 8.248398 10.712662 33 H 11.016286 10.180653 8.795593 8.248398 10.712662 21 22 23 24 25 21 C 0.000000 22 H 1.094453 0.000000 23 H 1.097428 1.769610 0.000000 24 H 1.097428 1.769610 1.763099 0.000000 25 H 2.731806 3.793272 2.793658 2.793658 0.000000 26 H 4.669354 5.545929 4.905647 4.905647 2.439789 27 H 6.484436 7.224969 6.795907 6.795907 4.495949 28 H 8.824690 9.576383 9.096176 9.096176 6.683200 29 H 11.145264 11.817116 11.457333 11.457333 9.135945 30 H 11.881785 12.366054 12.303900 12.303900 10.315128 31 H 12.476894 12.658609 13.029812 13.029812 11.647814 32 H 12.507895 12.819510 13.068804 12.947540 11.355384 33 H 12.507895 12.819510 12.947540 13.068804 11.355384 26 27 28 29 30 26 H 0.000000 27 H 2.064383 0.000000 28 H 4.263356 2.351428 0.000000 29 H 6.700231 4.688575 2.486876 0.000000 30 H 7.923786 5.875299 4.293516 2.470650 0.000000 31 H 9.553483 7.780578 7.104537 5.974404 3.613218 32 H 9.111525 7.194858 6.126809 4.680233 2.327306 33 H 9.111525 7.194858 6.126809 4.680233 2.327306 31 32 33 31 H 0.000000 32 H 1.785993 0.000000 33 H 1.785993 1.789371 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040934 -5.367020 -0.000000 2 8 0 1.848599 -3.964545 -0.000000 3 6 0 0.569152 -3.497097 -0.000000 4 6 0 -0.576156 -4.286624 -0.000000 5 6 0 -1.856210 -3.701060 0.000000 6 6 0 -1.985669 -2.327055 0.000000 7 6 0 -0.840696 -1.496595 0.000000 8 6 0 0.448776 -2.082223 -0.000000 9 8 0 1.573593 -1.355249 -0.000000 10 1 0 1.292717 -0.396120 -0.000000 11 6 0 -1.005281 -0.056154 0.000000 12 7 0 0.000000 0.757501 0.000000 13 6 0 -0.131024 2.160066 0.000000 14 6 0 -1.346944 2.871339 0.000000 15 6 0 -1.350468 4.260860 0.000000 16 6 0 -0.156800 5.001098 0.000000 17 6 0 1.047885 4.289787 -0.000000 18 6 0 1.062715 2.896965 -0.000000 19 1 0 2.003527 2.354233 -0.000000 20 1 0 1.990350 4.832427 -0.000000 21 6 0 -0.183751 6.510488 0.000000 22 1 0 0.827759 6.928428 0.000000 23 1 0 -0.706431 6.902948 -0.881550 24 1 0 -0.706431 6.902948 0.881550 25 1 0 -2.303135 4.786836 0.000000 26 1 0 -2.297674 2.347052 0.000000 27 1 0 -2.043293 0.298402 0.000000 28 1 0 -2.969100 -1.863101 0.000000 29 1 0 -2.734734 -4.338909 0.000000 30 1 0 -0.488330 -5.367393 -0.000000 31 1 0 3.121638 -5.520608 -0.000000 32 1 0 1.608412 -5.835974 0.894685 33 1 0 1.608412 -5.835974 -0.894685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3282128 0.1586638 0.1419861 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8247097008 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.67D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999936 0.000000 -0.000000 0.011341 Ang= 1.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.817052185 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049591 -0.000000000 -0.000463342 2 8 -0.000251505 0.000000000 0.000289368 3 6 0.000389544 -0.000000000 0.000233207 4 6 0.000164002 -0.000000000 -0.000020774 5 6 -0.000175027 0.000000000 -0.000082534 6 6 -0.000016368 0.000000000 0.000095814 7 6 0.000127988 -0.000000000 -0.000020279 8 6 -0.000658586 0.000000000 0.000030389 9 8 -0.000105997 -0.000000000 -0.000869955 10 1 0.000380051 -0.000000000 0.000436229 11 6 0.000364905 -0.000000000 0.000187985 12 7 -0.000231927 0.000000000 0.000330238 13 6 0.000089238 -0.000000000 0.000445814 14 6 -0.000114921 0.000000000 -0.000375437 15 6 -0.000061645 0.000000000 0.000056010 16 6 0.000023657 -0.000000000 -0.000331727 17 6 0.000063286 -0.000000000 0.000122391 18 6 0.000183411 -0.000000000 -0.000461250 19 1 -0.000036274 0.000000000 0.000071844 20 1 0.000024471 -0.000000000 -0.000005084 21 6 0.000003876 0.000000000 0.000419191 22 1 -0.000001160 -0.000000000 -0.000052681 23 1 -0.000021144 -0.000012266 -0.000074737 24 1 -0.000021144 0.000012266 -0.000074737 25 1 -0.000027063 0.000000000 -0.000020379 26 1 0.000017333 -0.000000000 -0.000107338 27 1 -0.000098300 0.000000000 0.000114256 28 1 -0.000038504 0.000000000 -0.000032729 29 1 0.000000221 -0.000000000 -0.000044022 30 1 0.000113685 -0.000000000 0.000118633 31 1 0.000012740 -0.000000000 0.000056516 32 1 -0.000024625 -0.000020204 0.000014559 33 1 -0.000024625 0.000020204 0.000014559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869955 RMS 0.000189226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847708 RMS 0.000151072 Search for a local minimum. Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.06D-05 DEPred=-2.72D-05 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.3994D+00 3.7684D-02 Trust test= 7.59D-01 RLast= 1.26D-02 DXMaxT set to 8.32D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01127 0.01283 0.01290 0.01478 Eigenvalues --- 0.01495 0.01523 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 --- 0.03120 0.06819 0.06849 0.09647 0.10243 Eigenvalues --- 0.14548 0.15679 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16088 0.16294 0.20174 Eigenvalues --- 0.21845 0.22022 0.22147 0.23012 0.23499 Eigenvalues --- 0.23850 0.24831 0.24969 0.24993 0.25075 Eigenvalues --- 0.25431 0.27355 0.27732 0.28082 0.29806 Eigenvalues --- 0.30898 0.32324 0.33470 0.34673 0.34800 Eigenvalues --- 0.34809 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34952 0.35098 0.36409 0.38072 0.38417 Eigenvalues --- 0.38661 0.39411 0.41427 0.41705 0.41732 Eigenvalues --- 0.41766 0.41789 0.42189 0.44726 0.49149 Eigenvalues --- 0.57217 0.67135 0.73368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-8.01163125D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91924 0.06053 0.02023 Iteration 1 RMS(Cart)= 0.00265698 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.82D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67510 0.00038 0.00027 0.00067 0.00094 2.67604 R2 2.06276 -0.00002 -0.00001 -0.00008 -0.00008 2.06267 R3 2.07651 -0.00003 -0.00003 -0.00004 -0.00008 2.07643 R4 2.07651 -0.00003 -0.00003 -0.00004 -0.00008 2.07643 R5 2.57412 0.00034 0.00023 0.00074 0.00097 2.57509 R6 2.62875 0.00008 0.00012 0.00003 0.00015 2.62889 R7 2.68338 -0.00012 -0.00009 -0.00019 -0.00029 2.68310 R8 2.66003 -0.00024 -0.00016 -0.00036 -0.00053 2.65951 R9 2.04909 -0.00012 -0.00001 -0.00032 -0.00033 2.04876 R10 2.60799 0.00000 0.00018 -0.00033 -0.00015 2.60785 R11 2.05160 0.00002 0.00001 0.00003 0.00004 2.05164 R12 2.67290 -0.00005 -0.00009 -0.00008 -0.00017 2.67273 R13 2.05484 -0.00005 -0.00001 -0.00012 -0.00014 2.05471 R14 2.67628 0.00036 -0.00009 0.00073 0.00064 2.67692 R15 2.73975 0.00025 0.00026 -0.00014 0.00012 2.73987 R16 2.53090 -0.00045 0.00032 -0.00068 -0.00036 2.53053 R17 1.88861 0.00051 -0.00027 0.00140 0.00113 1.88974 R18 2.44398 0.00006 -0.00013 0.00020 0.00007 2.44405 R19 2.07283 -0.00005 0.00002 -0.00025 -0.00023 2.07261 R20 2.66200 -0.00039 0.00002 -0.00048 -0.00046 2.66155 R21 2.66201 -0.00041 -0.00011 -0.00068 -0.00079 2.66122 R22 2.65103 -0.00033 -0.00001 -0.00083 -0.00084 2.65019 R23 2.62582 -0.00000 0.00007 -0.00016 -0.00009 2.62573 R24 2.05169 0.00006 0.00001 0.00005 0.00006 2.05175 R25 2.65424 -0.00004 0.00001 -0.00018 -0.00017 2.65406 R26 2.05644 -0.00003 -0.00000 -0.00009 -0.00010 2.05634 R27 2.64375 -0.00007 -0.00001 -0.00022 -0.00023 2.64352 R28 2.85279 0.00022 0.00017 0.00051 0.00067 2.85346 R29 2.63220 0.00004 0.00009 -0.00009 0.00001 2.63221 R30 2.05511 -0.00002 0.00000 -0.00009 -0.00008 2.05503 R31 2.05249 -0.00001 -0.00003 0.00001 -0.00002 2.05247 R32 2.06822 -0.00002 -0.00001 -0.00003 -0.00004 2.06818 R33 2.07384 -0.00003 -0.00004 -0.00002 -0.00006 2.07378 R34 2.07384 -0.00003 -0.00004 -0.00002 -0.00006 2.07378 A1 1.84826 -0.00009 -0.00001 -0.00081 -0.00082 1.84744 A2 1.94909 0.00002 0.00001 0.00009 0.00010 1.94919 A3 1.94909 0.00002 0.00001 0.00009 0.00010 1.94919 A4 1.90673 0.00002 -0.00003 0.00017 0.00014 1.90687 A5 1.90673 0.00002 -0.00003 0.00017 0.00014 1.90687 A6 1.90272 0.00002 0.00004 0.00026 0.00030 1.90302 A7 2.05737 0.00029 0.00015 0.00063 0.00078 2.05815 A8 2.18776 0.00019 -0.00004 0.00073 0.00069 2.18845 A9 2.00596 -0.00025 -0.00004 -0.00080 -0.00084 2.00512 A10 2.08947 0.00005 0.00008 0.00007 0.00015 2.08962 A11 2.10901 0.00001 -0.00010 0.00015 0.00005 2.10906 A12 2.09326 0.00011 0.00005 0.00056 0.00061 2.09387 A13 2.08092 -0.00012 0.00005 -0.00071 -0.00066 2.08026 A14 2.09377 0.00004 -0.00005 0.00014 0.00009 2.09386 A15 2.08457 -0.00006 0.00010 -0.00032 -0.00023 2.08434 A16 2.10485 0.00002 -0.00004 0.00018 0.00014 2.10498 A17 2.10436 0.00006 0.00014 -0.00016 -0.00002 2.10435 A18 2.10555 -0.00004 -0.00015 0.00005 -0.00010 2.10545 A19 2.07327 -0.00002 0.00001 0.00011 0.00011 2.07339 A20 2.08777 -0.00010 -0.00015 0.00021 0.00007 2.08784 A21 2.08454 -0.00029 -0.00017 -0.00029 -0.00046 2.08408 A22 2.11087 0.00039 0.00032 0.00007 0.00039 2.11126 A23 2.08198 -0.00006 0.00007 -0.00041 -0.00034 2.08164 A24 2.05969 -0.00002 -0.00006 0.00035 0.00029 2.05998 A25 2.14151 0.00008 -0.00001 0.00007 0.00005 2.14156 A26 1.85969 -0.00053 0.00010 -0.00198 -0.00189 1.85780 A27 2.13746 0.00028 0.00038 -0.00057 -0.00020 2.13727 A28 2.01371 0.00001 -0.00032 0.00101 0.00069 2.01441 A29 2.13201 -0.00029 -0.00006 -0.00044 -0.00050 2.13151 A30 2.15808 -0.00085 -0.00035 -0.00159 -0.00194 2.15614 A31 2.19324 -0.00042 -0.00014 -0.00082 -0.00096 2.19228 A32 2.03069 0.00009 -0.00000 -0.00002 -0.00002 2.03068 A33 2.05926 0.00033 0.00014 0.00084 0.00097 2.06023 A34 2.10262 -0.00011 -0.00007 -0.00032 -0.00038 2.10224 A35 2.10834 -0.00004 -0.00002 -0.00012 -0.00014 2.10820 A36 2.07222 0.00015 0.00009 0.00044 0.00053 2.07275 A37 2.12336 -0.00005 -0.00001 -0.00017 -0.00018 2.12318 A38 2.07779 0.00002 0.00002 0.00008 0.00011 2.07790 A39 2.08204 0.00003 -0.00002 0.00009 0.00007 2.08211 A40 2.05313 0.00002 0.00004 0.00012 0.00017 2.05329 A41 2.10804 0.00003 -0.00003 0.00010 0.00007 2.10810 A42 2.12202 -0.00005 -0.00001 -0.00022 -0.00023 2.12179 A43 2.11481 -0.00002 -0.00002 0.00005 0.00003 2.11484 A44 2.08581 0.00000 -0.00001 -0.00004 -0.00005 2.08576 A45 2.08256 0.00002 0.00003 -0.00002 0.00002 2.08258 A46 2.11319 -0.00017 -0.00008 -0.00053 -0.00061 2.11258 A47 2.06531 0.00017 0.00006 0.00068 0.00074 2.06604 A48 2.10469 0.00000 0.00002 -0.00015 -0.00013 2.10456 A49 1.94476 -0.00005 -0.00001 -0.00039 -0.00040 1.94436 A50 1.94557 -0.00006 -0.00005 -0.00031 -0.00036 1.94521 A51 1.94557 -0.00006 -0.00005 -0.00031 -0.00036 1.94521 A52 1.87928 0.00005 0.00003 0.00022 0.00026 1.87954 A53 1.87928 0.00005 0.00003 0.00022 0.00026 1.87954 A54 1.86559 0.00009 0.00005 0.00064 0.00070 1.86628 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06782 -0.00002 -0.00003 -0.00023 -0.00027 -1.06809 D3 1.06782 0.00002 0.00003 0.00023 0.00027 1.06809 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D61 -1.04158 -0.00001 -0.00000 -0.00020 -0.00020 -1.04178 D62 1.04158 0.00001 0.00000 0.00020 0.00020 1.04178 D63 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D64 2.10001 -0.00001 -0.00000 -0.00020 -0.00020 2.09982 D65 -2.10001 0.00001 0.00000 0.00020 0.00020 -2.09982 D66 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.008231 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-4.005763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044732 0.000000 0.329077 2 8 0 0.040979 0.000000 1.742578 3 6 0 1.281427 0.000000 2.306656 4 6 0 2.484274 -0.000000 1.607758 5 6 0 3.715151 -0.000000 2.290091 6 6 0 3.738460 -0.000000 3.669907 7 6 0 2.533021 -0.000000 4.409699 8 6 0 1.292121 0.000000 3.726449 9 8 0 0.114849 0.000000 4.364589 10 1 0 0.323029 0.000000 5.342690 11 6 0 2.586879 0.000000 5.858573 12 7 0 1.522098 0.000000 6.592714 13 6 0 1.547844 0.000000 8.000910 14 6 0 2.707580 0.000000 8.799786 15 6 0 2.607964 0.000000 10.185689 16 6 0 1.362614 0.000000 10.835026 17 6 0 0.214153 0.000000 10.036319 18 6 0 0.302716 0.000000 8.646234 19 1 0 -0.595298 0.000000 8.035309 20 1 0 -0.765931 0.000000 10.507529 21 6 0 1.277074 0.000000 12.342589 22 1 0 0.237132 0.000000 12.683621 23 1 0 1.768983 -0.881751 12.772493 24 1 0 1.768983 0.881751 12.772493 25 1 0 3.518858 -0.000000 10.780991 26 1 0 3.694392 -0.000000 8.346977 27 1 0 3.594299 -0.000000 6.292187 28 1 0 4.683249 -0.000000 4.208059 29 1 0 4.640110 -0.000000 1.721622 30 1 0 2.480709 -0.000000 0.523607 31 1 0 -1.110868 0.000000 0.095050 32 1 0 0.421745 0.894747 -0.105886 33 1 0 0.421745 -0.894747 -0.105886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416097 0.000000 3 C 2.381075 1.362679 0.000000 4 C 2.833883 2.447012 1.391151 0.000000 5 C 4.240554 3.714743 2.433781 1.407352 0.000000 6 C 5.047147 4.169648 2.809887 2.413595 1.380012 7 C 4.826623 3.650179 2.447300 2.802365 2.426967 8 C 3.650933 2.345443 1.419833 2.431066 2.816771 9 O 4.038666 2.623052 2.365585 3.635147 4.155204 10 H 5.027083 3.611144 3.183713 4.315170 4.563426 11 C 6.123782 4.839734 3.784220 4.252053 3.742601 12 N 6.456633 5.071246 4.292810 5.076965 4.829291 13 C 7.835389 6.437186 5.700483 6.461369 6.108246 14 C 8.906635 7.544200 6.647906 7.195494 6.587209 15 C 10.207331 8.824712 7.989922 8.578822 7.972849 16 C 10.599792 9.187999 8.528756 9.295192 8.862863 17 C 9.710694 8.295549 7.802997 8.728923 8.500649 18 C 8.324411 6.908616 6.414680 7.368808 7.214240 19 H 7.725875 6.324818 6.028230 7.127214 7.182444 20 H 10.203971 8.802015 8.452573 9.474690 9.359828 21 C 12.086011 10.671840 10.035934 10.802497 10.343932 22 H 12.357759 10.942801 10.429379 11.301521 10.960022 23 H 12.605779 11.199220 10.514225 11.222319 10.697935 24 H 12.605779 11.199220 10.514225 11.222319 10.697935 25 H 11.042721 9.684449 8.764727 9.231390 8.493168 26 H 8.846908 7.547551 6.504451 6.847004 6.056922 27 H 6.985788 5.772784 4.608019 4.814149 4.003920 28 H 6.115579 5.256355 3.897143 3.405445 2.148444 29 H 4.887425 4.599179 3.409255 2.158841 1.085683 30 H 2.532922 2.727301 2.148847 1.084157 2.155067 31 H 1.091520 2.010249 3.257956 3.900427 5.301761 32 H 1.098802 2.088629 2.712929 2.826866 4.169869 33 H 1.098802 2.088629 2.712929 2.826866 4.169869 6 7 8 9 10 6 C 0.000000 7 C 1.414347 0.000000 8 C 2.446993 1.416567 0.000000 9 O 3.689599 2.418593 1.339101 0.000000 10 H 3.803074 2.398861 1.884509 1.000010 0.000000 11 C 2.473135 1.449875 2.494465 2.888412 2.321886 12 N 3.668114 2.405726 2.875477 2.635317 1.732146 13 C 4.853492 3.723891 4.282104 3.908492 2.926826 14 C 5.232435 4.393556 5.267094 5.137434 4.199714 15 C 6.613126 5.776476 6.591906 6.332521 5.354957 16 C 7.548747 6.531055 7.108926 6.589649 5.589856 17 C 7.276809 6.085721 6.401287 5.672599 4.694892 18 C 6.047162 4.787743 5.018287 4.285764 3.303606 19 H 6.151276 4.788677 4.704108 3.738783 2.844912 20 H 8.187955 6.933009 7.086510 6.205762 5.278390 21 C 9.015200 8.031696 8.616153 8.062211 7.064616 22 H 9.669867 8.586552 9.019087 8.319930 7.341434 23 H 9.354860 8.443788 9.101417 8.614319 7.620384 24 H 9.354860 8.443788 9.101417 8.614319 7.620384 25 H 7.114474 6.447110 7.397629 7.263435 6.307808 26 H 4.677278 4.104990 5.207705 5.354675 4.515732 27 H 2.626240 2.161036 3.447179 3.977715 3.406282 28 H 1.087305 2.159662 3.425157 4.571081 4.505431 29 H 2.146809 3.415492 3.902354 5.240541 5.634654 30 H 3.388383 3.886444 3.416276 4.511146 5.280071 31 H 6.024582 5.647488 4.354471 4.441998 5.440017 32 H 5.104682 5.064441 4.030498 4.569453 5.522435 33 H 5.104682 5.064441 4.030498 4.569453 5.522435 11 12 13 14 15 11 C 0.000000 12 N 1.293338 0.000000 13 C 2.381008 1.408431 0.000000 14 C 2.943689 2.505301 1.408258 0.000000 15 C 4.327167 3.753474 2.428397 1.389478 0.000000 16 C 5.124833 4.245308 2.840163 2.439495 1.404470 17 C 4.804518 3.683631 2.433439 2.783199 2.398467 18 C 3.603950 2.388270 1.402422 2.409761 2.772019 19 H 3.855442 2.562118 2.143419 3.390196 3.858111 20 H 5.731852 4.534407 3.411260 3.870615 3.389211 21 C 6.614987 5.755093 4.350114 3.820707 2.534460 22 H 7.218212 6.224972 4.862689 4.602965 3.443909 23 H 7.017744 6.247248 4.857406 4.176224 2.858834 24 H 7.017744 6.247248 4.857406 4.176224 2.858834 25 H 5.009868 4.639904 3.407895 2.140875 1.088169 26 H 2.723736 2.792185 2.174265 1.085741 2.135693 27 H 1.096775 2.093880 2.666029 2.659760 4.016492 28 H 2.668138 3.959729 4.921024 4.998723 6.327627 29 H 4.618455 5.783558 6.999398 7.337240 8.704599 30 H 5.336023 6.144347 7.535270 8.279288 9.662920 31 H 6.847740 7.010860 8.340946 9.505419 10.754102 32 H 6.408053 6.847086 8.233396 9.237781 10.559197 33 H 6.408053 6.847086 8.233396 9.237781 10.559197 16 17 18 19 20 16 C 0.000000 17 C 1.398891 0.000000 18 C 2.431912 1.392904 0.000000 19 H 3.416406 2.158530 1.086121 0.000000 20 H 2.153591 1.087475 2.146259 2.478101 0.000000 21 C 1.509988 2.539426 3.822619 4.696641 2.746145 22 H 2.164258 2.647401 4.037920 4.722260 2.396145 23 H 2.167118 3.268276 4.466928 5.367329 3.511885 24 H 2.167118 3.268276 4.466928 5.367329 3.511885 25 H 2.156922 3.387568 3.860150 4.946216 4.293507 26 H 3.409923 3.868584 3.404852 4.300997 4.956053 27 H 5.061403 5.044196 4.046734 4.537753 6.064710 28 H 7.412376 7.344484 6.235901 6.520039 8.329279 29 H 9.684840 9.419305 8.170877 8.201960 10.315883 30 H 10.371861 9.779007 8.409561 8.117111 10.498541 31 H 11.021125 10.029183 8.667235 7.956980 10.418191 32 H 11.017684 10.183712 8.798541 8.253121 10.717076 33 H 11.017684 10.183712 8.798541 8.253121 10.717076 21 22 23 24 25 21 C 0.000000 22 H 1.094432 0.000000 23 H 1.097395 1.769732 0.000000 24 H 1.097395 1.769732 1.763502 0.000000 25 H 2.732066 3.793379 2.793856 2.793856 0.000000 26 H 4.669940 5.546090 4.906106 4.906106 2.440335 27 H 6.478958 7.219487 6.789965 6.789965 4.489437 28 H 8.818878 9.570951 9.089553 9.089553 6.675271 29 H 11.140690 11.813198 11.451752 11.451752 9.128492 30 H 11.880113 12.365257 12.301189 12.301189 10.309785 31 H 12.478161 12.660538 13.030295 13.030295 11.645759 32 H 12.509864 12.822095 13.069952 12.948662 11.354152 33 H 12.509864 12.822095 12.948662 13.069952 11.354152 26 27 28 29 30 26 H 0.000000 27 H 2.057226 0.000000 28 H 4.255407 2.351468 0.000000 29 H 6.692512 4.688688 2.486811 0.000000 30 H 7.916953 5.875083 4.292594 2.469464 0.000000 31 H 9.549075 7.780946 7.105536 5.976579 3.617056 32 H 9.108330 7.197292 6.129527 4.683478 2.331559 33 H 9.108330 7.197292 6.129527 4.683478 2.331559 31 32 33 31 H 0.000000 32 H 1.786016 0.000000 33 H 1.786016 1.789495 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064819 -5.359481 -0.000000 2 8 0 1.865863 -3.957430 -0.000000 3 6 0 0.584119 -3.494797 -0.000000 4 6 0 -0.558712 -4.288042 -0.000000 5 6 0 -1.840413 -3.706768 -0.000000 6 6 0 -1.974464 -2.333281 -0.000000 7 6 0 -0.832333 -1.499067 -0.000000 8 6 0 0.459432 -2.080450 -0.000000 9 8 0 1.581651 -1.349821 -0.000000 10 1 0 1.295589 -0.391599 0.000000 11 6 0 -1.002381 -0.059198 -0.000000 12 7 0 -0.000000 0.758087 0.000000 13 6 0 -0.138759 2.159666 0.000000 14 6 0 -1.358909 2.862820 0.000000 15 6 0 -1.370920 4.252246 0.000000 16 6 0 -0.181743 4.999503 0.000000 17 6 0 1.027155 4.295613 0.000000 18 6 0 1.050519 2.902905 0.000000 19 1 0 1.994698 2.366076 0.000000 20 1 0 1.966228 4.844013 0.000000 21 6 0 -0.217556 6.509066 0.000000 22 1 0 0.791637 6.932517 0.000000 23 1 0 -0.742403 6.898075 -0.881751 24 1 0 -0.742403 6.898075 0.881751 25 1 0 -2.326682 4.772469 0.000000 26 1 0 -2.306166 2.332220 0.000000 27 1 0 -2.041371 0.292106 -0.000000 28 1 0 -2.959421 -1.872746 -0.000000 29 1 0 -2.716729 -4.347687 -0.000000 30 1 0 -0.468088 -5.368404 -0.000000 31 1 0 3.146307 -5.507128 -0.000000 32 1 0 1.634782 -5.830502 0.894747 33 1 0 1.634782 -5.830502 -0.894747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3285331 0.1586835 0.1420056 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8687309870 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.67D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002300 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') 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) = -785.817056557 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025559 -0.000000000 -0.000109100 2 8 0.000082917 -0.000000000 0.000133785 3 6 0.000036961 -0.000000000 -0.000015214 4 6 -0.000068385 0.000000000 -0.000024679 5 6 -0.000004600 -0.000000000 -0.000096208 6 6 -0.000030393 0.000000000 0.000107069 7 6 0.000069580 -0.000000000 0.000005427 8 6 -0.000270308 0.000000000 -0.000003435 9 8 0.000103180 -0.000000000 -0.000238767 10 1 0.000029264 -0.000000000 0.000166342 11 6 0.000134374 -0.000000000 -0.000076808 12 7 -0.000038270 0.000000000 0.000038262 13 6 0.000008307 0.000000000 0.000169395 14 6 0.000028582 -0.000000000 -0.000107345 15 6 0.000016848 -0.000000000 0.000056538 16 6 -0.000009882 -0.000000000 -0.000071435 17 6 -0.000019033 0.000000000 0.000108771 18 6 -0.000030079 0.000000000 -0.000154465 19 1 -0.000002104 0.000000000 0.000029387 20 1 -0.000004653 0.000000000 0.000009815 21 6 0.000007625 0.000000000 0.000143651 22 1 0.000002406 -0.000000000 -0.000018207 23 1 -0.000008954 0.000010637 -0.000027075 24 1 -0.000008954 -0.000010637 -0.000027075 25 1 0.000000871 -0.000000000 0.000004243 26 1 -0.000005893 0.000000000 -0.000000760 27 1 -0.000048293 0.000000000 0.000004221 28 1 -0.000004758 0.000000000 0.000004351 29 1 0.000000815 -0.000000000 -0.000020132 30 1 -0.000001623 -0.000000000 -0.000036647 31 1 0.000001699 -0.000000000 -0.000005165 32 1 0.000003596 -0.000014349 0.000025631 33 1 0.000003596 0.000014349 0.000025631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270308 RMS 0.000062238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168737 RMS 0.000042364 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.37D-06 DEPred=-4.01D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-03 DXNew= 1.3994D+00 1.4492D-02 Trust test= 1.09D+00 RLast= 4.83D-03 DXMaxT set to 8.32D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01127 0.01282 0.01290 0.01479 Eigenvalues --- 0.01494 0.01523 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 --- 0.03120 0.06824 0.06841 0.09684 0.10248 Eigenvalues --- 0.14479 0.14745 0.15922 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16027 0.16120 0.16345 0.20418 Eigenvalues --- 0.21416 0.22017 0.22175 0.22989 0.23414 Eigenvalues --- 0.24137 0.24441 0.24928 0.25011 0.25095 Eigenvalues --- 0.25828 0.27336 0.27873 0.28257 0.29994 Eigenvalues --- 0.30462 0.30951 0.33516 0.34698 0.34796 Eigenvalues --- 0.34808 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34861 Eigenvalues --- 0.35009 0.35064 0.37503 0.38066 0.38402 Eigenvalues --- 0.38864 0.40701 0.41280 0.41582 0.41742 Eigenvalues --- 0.41770 0.41791 0.44560 0.46265 0.49212 Eigenvalues --- 0.55201 0.67258 0.71068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-7.72454470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09776 -0.08572 -0.01702 0.00498 Iteration 1 RMS(Cart)= 0.00076722 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.56D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67604 0.00006 0.00010 0.00020 0.00029 2.67633 R2 2.06267 -0.00000 -0.00001 -0.00000 -0.00001 2.06266 R3 2.07643 -0.00002 -0.00001 -0.00005 -0.00006 2.07637 R4 2.07643 -0.00002 -0.00001 -0.00005 -0.00006 2.07637 R5 2.57509 -0.00014 0.00012 -0.00043 -0.00031 2.57478 R6 2.62889 -0.00006 0.00001 -0.00013 -0.00012 2.62877 R7 2.68310 0.00000 -0.00006 0.00004 -0.00002 2.68307 R8 2.65951 -0.00003 -0.00008 -0.00003 -0.00011 2.65940 R9 2.04876 0.00004 -0.00004 0.00011 0.00007 2.04883 R10 2.60785 0.00012 -0.00003 0.00031 0.00027 2.60812 R11 2.05164 0.00001 0.00000 0.00004 0.00004 2.05168 R12 2.67273 -0.00000 -0.00003 0.00001 -0.00003 2.67270 R13 2.05471 -0.00000 -0.00002 -0.00001 -0.00002 2.05469 R14 2.67692 0.00011 0.00010 0.00012 0.00022 2.67715 R15 2.73987 0.00008 -0.00000 0.00014 0.00013 2.74000 R16 2.53053 -0.00015 0.00004 -0.00041 -0.00037 2.53016 R17 1.88974 0.00017 0.00013 0.00041 0.00054 1.89028 R18 2.44405 0.00014 0.00000 0.00022 0.00022 2.44427 R19 2.07261 -0.00004 -0.00004 -0.00011 -0.00016 2.07245 R20 2.66155 0.00011 0.00006 0.00031 0.00037 2.66192 R21 2.66122 -0.00001 -0.00009 -0.00002 -0.00011 2.66111 R22 2.65019 0.00003 -0.00012 0.00010 -0.00002 2.65017 R23 2.62573 0.00007 -0.00002 0.00018 0.00015 2.62589 R24 2.05175 -0.00001 -0.00001 -0.00001 -0.00002 2.05174 R25 2.65406 0.00003 -0.00004 0.00009 0.00005 2.65411 R26 2.05634 0.00000 -0.00001 0.00001 -0.00000 2.05634 R27 2.64352 0.00000 -0.00004 0.00002 -0.00002 2.64350 R28 2.85346 0.00007 0.00008 0.00025 0.00033 2.85380 R29 2.63221 0.00011 -0.00001 0.00027 0.00026 2.63247 R30 2.05503 0.00001 -0.00001 0.00003 0.00001 2.05504 R31 2.05247 -0.00001 -0.00000 -0.00004 -0.00005 2.05242 R32 2.06818 -0.00001 -0.00001 -0.00002 -0.00003 2.06815 R33 2.07378 -0.00002 -0.00001 -0.00007 -0.00007 2.07370 R34 2.07378 -0.00002 -0.00001 -0.00007 -0.00007 2.07370 A1 1.84744 0.00002 -0.00014 0.00022 0.00008 1.84752 A2 1.94919 -0.00003 -0.00000 -0.00018 -0.00018 1.94901 A3 1.94919 -0.00003 -0.00000 -0.00018 -0.00018 1.94901 A4 1.90687 0.00001 0.00004 0.00009 0.00014 1.90701 A5 1.90687 0.00001 0.00004 0.00009 0.00014 1.90701 A6 1.90302 0.00001 0.00006 -0.00003 0.00003 1.90305 A7 2.05815 -0.00017 0.00002 -0.00061 -0.00059 2.05756 A8 2.18845 -0.00012 0.00006 -0.00040 -0.00035 2.18810 A9 2.00512 0.00001 -0.00008 0.00006 -0.00003 2.00509 A10 2.08962 0.00010 0.00003 0.00035 0.00037 2.09000 A11 2.10906 -0.00003 0.00001 -0.00016 -0.00015 2.10891 A12 2.09387 0.00001 0.00006 0.00008 0.00014 2.09401 A13 2.08026 0.00002 -0.00007 0.00007 0.00001 2.08026 A14 2.09386 -0.00001 0.00002 -0.00006 -0.00005 2.09382 A15 2.08434 -0.00001 -0.00002 -0.00009 -0.00011 2.08423 A16 2.10498 0.00002 0.00000 0.00015 0.00016 2.10514 A17 2.10435 0.00003 -0.00002 0.00013 0.00011 2.10446 A18 2.10545 -0.00001 -0.00002 -0.00000 -0.00002 2.10543 A19 2.07339 -0.00002 0.00004 -0.00012 -0.00009 2.07330 A20 2.08784 -0.00004 0.00002 -0.00008 -0.00006 2.08778 A21 2.08408 -0.00007 -0.00008 0.00000 -0.00007 2.08401 A22 2.11126 0.00011 0.00005 0.00008 0.00013 2.11139 A23 2.08164 -0.00005 -0.00006 -0.00017 -0.00023 2.08141 A24 2.05998 0.00002 0.00002 0.00028 0.00030 2.06028 A25 2.14156 0.00003 0.00004 -0.00011 -0.00006 2.14150 A26 1.85780 0.00001 -0.00016 0.00008 -0.00008 1.85772 A27 2.13727 0.00010 -0.00009 0.00022 0.00013 2.13740 A28 2.01441 -0.00003 0.00009 0.00003 0.00012 2.01453 A29 2.13151 -0.00008 0.00001 -0.00026 -0.00025 2.13126 A30 2.15614 0.00004 -0.00011 0.00015 0.00004 2.15618 A31 2.19228 -0.00004 -0.00005 -0.00016 -0.00021 2.19207 A32 2.03068 0.00000 -0.00006 0.00003 -0.00002 2.03065 A33 2.06023 0.00004 0.00011 0.00012 0.00023 2.06046 A34 2.10224 -0.00002 -0.00004 -0.00007 -0.00011 2.10213 A35 2.10820 0.00000 0.00000 0.00001 0.00001 2.10821 A36 2.07275 0.00001 0.00004 0.00006 0.00009 2.07284 A37 2.12318 -0.00000 -0.00003 0.00001 -0.00002 2.12316 A38 2.07790 0.00000 0.00002 0.00002 0.00004 2.07794 A39 2.08211 -0.00000 0.00001 -0.00003 -0.00002 2.08209 A40 2.05329 0.00002 0.00003 0.00005 0.00008 2.05337 A41 2.10810 -0.00000 0.00001 -0.00000 0.00001 2.10811 A42 2.12179 -0.00001 -0.00003 -0.00005 -0.00008 2.12171 A43 2.11484 -0.00001 0.00000 -0.00003 -0.00003 2.11482 A44 2.08576 -0.00000 -0.00001 -0.00003 -0.00004 2.08573 A45 2.08258 0.00001 0.00000 0.00006 0.00006 2.08264 A46 2.11258 -0.00002 -0.00007 -0.00008 -0.00015 2.11243 A47 2.06604 0.00004 0.00009 0.00019 0.00028 2.06633 A48 2.10456 -0.00001 -0.00002 -0.00011 -0.00013 2.10443 A49 1.94436 -0.00002 -0.00007 -0.00008 -0.00015 1.94421 A50 1.94521 -0.00002 -0.00006 -0.00010 -0.00015 1.94506 A51 1.94521 -0.00002 -0.00006 -0.00010 -0.00015 1.94506 A52 1.87954 0.00002 0.00004 0.00008 0.00013 1.87967 A53 1.87954 0.00002 0.00004 0.00008 0.00013 1.87967 A54 1.86628 0.00002 0.00011 0.00013 0.00024 1.86652 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.06809 0.00001 -0.00003 0.00015 0.00011 -1.06798 D3 1.06809 -0.00001 0.00003 -0.00015 -0.00011 1.06798 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 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0.00000 D60 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D61 -1.04178 -0.00000 -0.00003 -0.00002 -0.00005 -1.04182 D62 1.04178 0.00000 0.00003 0.00002 0.00005 1.04182 D63 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D64 2.09982 -0.00000 -0.00003 -0.00002 -0.00005 2.09977 D65 -2.09982 0.00000 0.00003 0.00002 0.00005 -2.09977 D66 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D67 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D69 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003350 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-3.862125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043523 0.000000 0.328313 2 8 0 0.040967 0.000000 1.742044 3 6 0 1.281107 0.000000 2.306407 4 6 0 2.483854 -0.000000 1.607462 5 6 0 3.714624 -0.000000 2.289872 6 6 0 3.737755 -0.000000 3.669835 7 6 0 2.532312 -0.000000 4.409596 8 6 0 1.291362 0.000000 3.726192 9 8 0 0.114256 0.000000 4.364222 10 1 0 0.322562 0.000000 5.342587 11 6 0 2.586251 0.000000 5.858537 12 7 0 1.521510 0.000000 6.592940 13 6 0 1.547461 0.000000 8.001327 14 6 0 2.707427 0.000000 8.799766 15 6 0 2.608141 0.000000 10.185775 16 6 0 1.362911 0.000000 10.835398 17 6 0 0.214222 0.000000 10.037040 18 6 0 0.302418 0.000000 8.646793 19 1 0 -0.595820 0.000000 8.036242 20 1 0 -0.765712 0.000000 10.508579 21 6 0 1.277685 0.000000 12.343155 22 1 0 0.237777 0.000000 12.684247 23 1 0 1.769666 -0.881797 12.772783 24 1 0 1.769666 0.881797 12.772783 25 1 0 3.519155 -0.000000 10.780891 26 1 0 3.694078 -0.000000 8.346630 27 1 0 3.593565 -0.000000 6.292187 28 1 0 4.682475 -0.000000 4.208083 29 1 0 4.639586 -0.000000 1.721368 30 1 0 2.480374 -0.000000 0.523275 31 1 0 -1.109431 0.000000 0.093277 32 1 0 0.423465 0.894729 -0.106053 33 1 0 0.423465 -0.894729 -0.106053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416253 0.000000 3 C 2.380652 1.362517 0.000000 4 C 2.832641 2.446591 1.391087 0.000000 5 C 4.239267 3.714279 2.433573 1.407295 0.000000 6 C 5.046171 4.169247 2.809636 2.413638 1.380157 7 C 4.826157 3.650018 2.447226 2.802552 2.427157 8 C 3.650685 2.345278 1.419822 2.431266 2.816952 9 O 4.038992 2.623203 2.365618 3.635206 4.155188 10 H 5.027620 3.611538 3.183896 4.315361 4.563459 11 C 6.123651 4.839834 3.784314 4.252308 3.742806 12 N 6.457157 5.071804 4.293269 5.077508 4.829715 13 C 7.836222 6.438024 5.701145 6.462069 6.108791 14 C 8.906922 7.544631 6.648165 7.195778 6.587350 15 C 10.207883 8.825360 7.990335 8.579213 7.973054 16 C 10.600797 9.188941 8.529384 9.295769 8.863215 17 C 9.712148 8.296806 7.803905 8.729777 8.501261 18 C 8.325670 6.909697 6.415475 7.369588 7.214818 19 H 7.727690 6.326328 6.029416 7.128365 7.183362 20 H 10.205850 8.803572 8.453703 9.475735 9.360585 21 C 12.087267 10.673005 10.036749 10.803237 10.344427 22 H 12.359136 10.943973 10.430153 11.302213 10.960452 23 H 12.606747 11.200142 10.514813 11.222835 10.698218 24 H 12.606747 11.200142 10.514813 11.222835 10.698218 25 H 11.043055 9.684965 8.765029 9.231665 8.493269 26 H 8.846642 7.547568 6.504362 6.846972 6.056793 27 H 6.985428 5.772760 4.608026 4.814364 4.004146 28 H 6.114546 5.255943 3.896880 3.405460 2.148550 29 H 4.885910 4.598665 3.409054 2.158739 1.085703 30 H 2.531416 2.726922 2.148907 1.084193 2.155049 31 H 1.091513 2.010434 3.257701 3.899288 5.300616 32 H 1.098768 2.088613 2.712205 2.825222 4.168060 33 H 1.098768 2.088613 2.712205 2.825222 4.168060 6 7 8 9 10 6 C 0.000000 7 C 1.414333 0.000000 8 C 2.447043 1.416685 0.000000 9 O 3.689434 2.418482 1.338903 0.000000 10 H 3.802847 2.398639 1.884491 1.000294 0.000000 11 C 2.473131 1.449945 2.494722 2.888553 2.321744 12 N 3.668281 2.405974 2.875971 2.635820 1.732299 13 C 4.853783 3.724308 4.282799 3.909298 2.927333 14 C 5.232377 4.393662 5.267485 5.137956 4.199961 15 C 6.613131 5.776677 6.592429 6.333241 5.355403 16 C 7.548853 6.531343 7.109566 6.590543 5.590466 17 C 7.277128 6.086187 6.402112 5.673699 4.695703 18 C 6.047449 4.788138 5.018996 4.286702 3.304267 19 H 6.151860 4.789339 4.705102 3.740045 2.845910 20 H 8.188384 6.933582 7.087477 6.207049 5.279376 21 C 9.015455 8.032151 8.616974 8.063308 7.065424 22 H 9.670029 8.586894 9.019800 8.320941 7.342150 23 H 9.354924 8.444057 9.102041 8.615210 7.620991 24 H 9.354924 8.444057 9.102041 8.615210 7.620991 25 H 7.114415 6.447268 7.398097 7.264088 6.308197 26 H 4.676998 4.104868 5.207830 5.354876 4.515684 27 H 2.626313 2.161113 3.447386 3.977769 3.406054 28 H 1.087293 2.159585 3.425181 4.570887 4.505102 29 H 2.147050 3.415724 3.902554 5.240543 5.634707 30 H 3.388487 3.886667 3.416493 4.511252 5.280333 31 H 6.023867 5.647379 4.354523 4.442790 5.441126 32 H 5.103175 5.063483 4.029874 4.569410 5.522535 33 H 5.103175 5.063483 4.029874 4.569410 5.522535 11 12 13 14 15 11 C 0.000000 12 N 1.293453 0.000000 13 C 2.381310 1.408627 0.000000 14 C 2.943724 2.505291 1.408200 0.000000 15 C 4.327293 3.753562 2.428344 1.389560 0.000000 16 C 5.125008 4.245422 2.840074 2.439574 1.404496 17 C 4.804832 3.683861 2.433445 2.783329 2.398535 18 C 3.604200 2.388409 1.402411 2.409869 2.772151 19 H 3.855901 2.562461 2.143565 3.390341 3.858219 20 H 5.732237 4.534712 3.411316 3.870754 3.389260 21 C 6.615332 5.755382 4.350201 3.820964 2.534640 22 H 7.218424 6.225110 4.862613 4.603081 3.443978 23 H 7.017918 6.247369 4.857338 4.176341 2.858884 24 H 7.017918 6.247369 4.857338 4.176341 2.858884 25 H 5.009977 4.639991 3.407866 2.140970 1.088168 26 H 2.723579 2.792039 2.174213 1.085732 2.135817 27 H 1.096692 2.093768 2.666028 2.659548 4.016353 28 H 2.667987 3.959702 4.921079 4.998437 6.327374 29 H 4.618696 5.783996 6.999938 7.337367 8.704766 30 H 5.336312 6.144937 7.536019 8.279605 9.663344 31 H 6.848086 7.011951 8.342441 9.506385 10.755410 32 H 6.407380 6.847098 8.233682 9.237459 10.559122 33 H 6.407380 6.847098 8.233682 9.237459 10.559122 16 17 18 19 20 16 C 0.000000 17 C 1.398879 0.000000 18 C 2.432003 1.393042 0.000000 19 H 3.416417 2.158555 1.086096 0.000000 20 H 2.153565 1.087483 2.146427 2.478168 0.000000 21 C 1.510163 2.539512 3.822858 4.696757 2.746113 22 H 2.164293 2.647311 4.037972 4.722164 2.395938 23 H 2.167135 3.268220 4.467010 5.367300 3.511741 24 H 2.167135 3.268220 4.467010 5.367300 3.511741 25 H 2.156933 3.387609 3.860281 4.946323 4.293510 26 H 3.410031 3.868706 3.404916 4.301112 4.956183 27 H 5.061284 5.044194 4.046704 4.537915 6.064755 28 H 7.412207 7.344524 6.235947 6.520368 8.329405 29 H 9.685151 9.419886 8.171446 8.202872 10.316604 30 H 10.372493 9.779937 8.410412 8.118352 10.499684 31 H 11.022960 10.031474 8.669253 7.959553 10.420972 32 H 11.018097 10.184629 8.799289 8.254480 10.718446 33 H 11.018097 10.184629 8.799289 8.254480 10.718446 21 22 23 24 25 21 C 0.000000 22 H 1.094418 0.000000 23 H 1.097356 1.769770 0.000000 24 H 1.097356 1.769770 1.763594 0.000000 25 H 2.732189 3.793442 2.793907 2.793907 0.000000 26 H 4.670243 5.546254 4.906299 4.906299 2.440538 27 H 6.479006 7.219400 6.789868 6.789868 4.489321 28 H 8.818843 9.570825 9.089341 9.089341 6.674962 29 H 11.141128 11.813578 11.451978 11.451978 9.128544 30 H 11.880910 12.366021 12.301753 12.301753 10.310079 31 H 12.480297 12.662839 13.032138 13.032138 11.646840 32 H 12.510516 12.822901 13.070299 12.949010 11.353826 33 H 12.510516 12.822901 12.949010 13.070299 11.353826 26 27 28 29 30 26 H 0.000000 27 H 2.056900 0.000000 28 H 4.254938 2.351428 0.000000 29 H 6.692390 4.688981 2.487085 0.000000 30 H 7.916941 5.875333 4.292674 2.469336 0.000000 31 H 9.549425 7.781044 7.104772 5.975104 3.615467 32 H 9.107431 7.196357 6.127926 4.681419 2.329694 33 H 9.107431 7.196357 6.127926 4.681419 2.329694 31 32 33 31 H 0.000000 32 H 1.786068 0.000000 33 H 1.786068 1.789458 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066399 -5.359230 0.000000 2 8 0 1.867886 -3.956959 0.000000 3 6 0 0.586178 -3.494707 0.000000 4 6 0 -0.556122 -4.288604 0.000000 5 6 0 -1.838036 -3.707935 -0.000000 6 6 0 -1.972660 -2.334359 -0.000000 7 6 0 -0.830972 -1.499562 -0.000000 8 6 0 0.461169 -2.080399 0.000000 9 8 0 1.582837 -1.349289 0.000000 10 1 0 1.296113 -0.390969 0.000000 11 6 0 -1.001880 -0.059724 -0.000000 12 7 0 -0.000000 0.758357 -0.000000 13 6 0 -0.139733 2.160036 -0.000000 14 6 0 -1.360455 2.862079 -0.000000 15 6 0 -1.373551 4.251577 -0.000000 16 6 0 -0.184919 4.999750 -0.000000 17 6 0 1.024557 4.296876 0.000000 18 6 0 1.049049 2.904049 0.000000 19 1 0 1.993709 2.368118 0.000000 20 1 0 1.963158 4.846098 0.000000 21 6 0 -0.221873 6.509461 -0.000000 22 1 0 0.787054 6.933512 -0.000000 23 1 0 -0.746977 6.897907 -0.881797 24 1 0 -0.746977 6.897907 0.881797 25 1 0 -2.329697 4.771091 -0.000000 26 1 0 -2.307240 2.330656 -0.000000 27 1 0 -2.040957 0.291065 -0.000000 28 1 0 -2.957804 -1.874254 -0.000000 29 1 0 -2.714007 -4.349360 -0.000000 30 1 0 -0.464999 -5.368961 0.000000 31 1 0 3.147819 -5.507319 0.000000 32 1 0 1.636058 -5.829930 0.894729 33 1 0 1.636058 -5.829930 -0.894729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3290200 0.1586529 0.1419867 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8390498861 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.67D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000278 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') 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) = -785.817056897 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023678 0.000000000 -0.000012721 2 8 -0.000044405 0.000000000 -0.000044403 3 6 0.000014791 -0.000000000 0.000031165 4 6 0.000011174 -0.000000000 -0.000008084 5 6 0.000030652 -0.000000000 0.000018341 6 6 -0.000007978 0.000000000 -0.000002101 7 6 0.000023946 -0.000000000 -0.000000033 8 6 -0.000000275 -0.000000000 -0.000003849 9 8 0.000020439 -0.000000000 0.000026166 10 1 -0.000024010 0.000000000 -0.000005251 11 6 -0.000015794 0.000000000 -0.000014783 12 7 0.000007845 -0.000000000 -0.000009992 13 6 -0.000005729 0.000000000 -0.000017853 14 6 0.000012903 -0.000000000 0.000004757 15 6 0.000006350 -0.000000000 0.000008258 16 6 -0.000000770 0.000000000 -0.000004858 17 6 -0.000003454 0.000000000 0.000006255 18 6 -0.000015324 0.000000000 -0.000005789 19 1 0.000001639 -0.000000000 0.000003573 20 1 -0.000002354 0.000000000 -0.000002107 21 6 0.000004087 -0.000000000 0.000004455 22 1 0.000001176 -0.000000000 -0.000004323 23 1 0.000000069 0.000003995 -0.000003983 24 1 0.000000069 -0.000003995 -0.000003983 25 1 0.000002879 -0.000000000 0.000001252 26 1 -0.000001999 0.000000000 0.000005111 27 1 0.000007070 -0.000000000 -0.000001461 28 1 0.000007658 -0.000000000 0.000001741 29 1 0.000001769 -0.000000000 0.000009997 30 1 0.000000767 0.000000000 0.000007210 31 1 0.000001639 -0.000000000 -0.000000796 32 1 -0.000005576 -0.000002628 0.000009044 33 1 -0.000005576 0.000002628 0.000009044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044405 RMS 0.000011012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086105 RMS 0.000014009 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.40D-07 DEPred=-3.86D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.67D-03 DXMaxT set to 8.32D-01 ITU= 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.01127 0.01282 0.01290 0.01479 Eigenvalues --- 0.01495 0.01523 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 --- 0.03120 0.06826 0.06843 0.09676 0.10248 Eigenvalues --- 0.14028 0.14593 0.15900 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16045 0.16147 0.16330 0.20605 Eigenvalues --- 0.21493 0.22033 0.22171 0.22901 0.23191 Eigenvalues --- 0.24141 0.24530 0.24997 0.25004 0.25252 Eigenvalues --- 0.25935 0.27669 0.27820 0.28304 0.29098 Eigenvalues --- 0.30736 0.31524 0.33736 0.34702 0.34793 Eigenvalues --- 0.34808 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34825 0.34890 Eigenvalues --- 0.35011 0.35046 0.37580 0.38097 0.38402 Eigenvalues --- 0.39116 0.41039 0.41291 0.41685 0.41757 Eigenvalues --- 0.41783 0.42876 0.44258 0.47437 0.50744 Eigenvalues --- 0.56765 0.67212 0.74030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.84906437D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87670 0.14252 -0.01350 -0.00647 0.00074 Iteration 1 RMS(Cart)= 0.00028147 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67633 -0.00000 -0.00003 0.00001 -0.00001 2.67632 R2 2.06266 -0.00000 -0.00000 -0.00000 -0.00000 2.06266 R3 2.07637 -0.00001 0.00001 -0.00003 -0.00002 2.07635 R4 2.07637 -0.00001 0.00001 -0.00003 -0.00002 2.07635 R5 2.57478 0.00009 0.00006 0.00013 0.00018 2.57497 R6 2.62877 0.00004 0.00001 0.00005 0.00006 2.62883 R7 2.68307 -0.00000 -0.00001 0.00000 -0.00000 2.68307 R8 2.65940 0.00004 0.00000 0.00008 0.00008 2.65948 R9 2.04883 -0.00001 -0.00002 0.00001 -0.00001 2.04882 R10 2.60812 -0.00002 -0.00005 0.00002 -0.00003 2.60809 R11 2.05168 -0.00000 -0.00000 -0.00000 -0.00001 2.05167 R12 2.67270 -0.00002 -0.00000 -0.00003 -0.00003 2.67267 R13 2.05469 0.00001 -0.00000 0.00002 0.00002 2.05470 R14 2.67715 0.00000 -0.00000 0.00002 0.00002 2.67717 R15 2.74000 -0.00004 -0.00003 -0.00003 -0.00006 2.73994 R16 2.53016 0.00001 0.00005 -0.00009 -0.00004 2.53012 R17 1.89028 -0.00001 -0.00003 0.00002 -0.00001 1.89027 R18 2.44427 -0.00001 -0.00002 0.00002 -0.00000 2.44427 R19 2.07245 0.00001 0.00001 0.00000 0.00001 2.07246 R20 2.66192 -0.00001 -0.00003 0.00002 -0.00001 2.66191 R21 2.66111 0.00002 -0.00000 0.00004 0.00004 2.66115 R22 2.65017 0.00001 -0.00002 0.00005 0.00003 2.65020 R23 2.62589 -0.00000 -0.00003 0.00003 0.00000 2.62589 R24 2.05174 -0.00000 -0.00000 -0.00001 -0.00001 2.05172 R25 2.65411 -0.00000 -0.00002 0.00001 -0.00000 2.65411 R26 2.05634 0.00000 -0.00000 0.00001 0.00001 2.05635 R27 2.64350 0.00000 -0.00001 0.00002 0.00001 2.64351 R28 2.85380 -0.00001 -0.00003 0.00001 -0.00002 2.85377 R29 2.63247 0.00000 -0.00004 0.00005 0.00001 2.63248 R30 2.05504 0.00000 -0.00000 0.00001 0.00000 2.05505 R31 2.05242 -0.00000 0.00001 -0.00001 -0.00001 2.05241 R32 2.06815 -0.00000 0.00000 -0.00001 -0.00001 2.06815 R33 2.07370 -0.00000 0.00001 -0.00002 -0.00001 2.07369 R34 2.07370 -0.00000 0.00001 -0.00002 -0.00001 2.07369 A1 1.84752 0.00000 -0.00004 0.00007 0.00002 1.84754 A2 1.94901 -0.00001 0.00002 -0.00007 -0.00005 1.94896 A3 1.94901 -0.00001 0.00002 -0.00007 -0.00005 1.94896 A4 1.90701 0.00000 -0.00000 0.00002 0.00001 1.90702 A5 1.90701 0.00000 -0.00000 0.00002 0.00001 1.90702 A6 1.90305 0.00001 0.00001 0.00004 0.00005 1.90310 A7 2.05756 0.00008 0.00007 0.00011 0.00018 2.05774 A8 2.18810 0.00005 0.00005 0.00006 0.00011 2.18821 A9 2.00509 -0.00002 -0.00001 -0.00003 -0.00004 2.00505 A10 2.09000 -0.00003 -0.00004 -0.00003 -0.00007 2.08992 A11 2.10891 0.00001 0.00002 0.00001 0.00004 2.10895 A12 2.09401 -0.00000 -0.00001 -0.00001 -0.00002 2.09399 A13 2.08026 -0.00001 -0.00002 -0.00000 -0.00002 2.08025 A14 2.09382 -0.00000 0.00001 -0.00002 -0.00001 2.09381 A15 2.08423 0.00001 0.00001 0.00004 0.00004 2.08428 A16 2.10514 -0.00001 -0.00002 -0.00002 -0.00004 2.10510 A17 2.10446 -0.00001 -0.00002 -0.00001 -0.00003 2.10442 A18 2.10543 0.00000 0.00000 0.00001 0.00001 2.10544 A19 2.07330 0.00001 0.00002 0.00000 0.00002 2.07332 A20 2.08778 0.00003 0.00002 0.00004 0.00005 2.08784 A21 2.08401 0.00001 -0.00000 0.00000 0.00000 2.08401 A22 2.11139 -0.00004 -0.00001 -0.00004 -0.00005 2.11134 A23 2.08141 0.00001 0.00001 0.00001 0.00002 2.08143 A24 2.06028 -0.00000 -0.00003 0.00000 -0.00003 2.06025 A25 2.14150 -0.00000 0.00002 -0.00001 0.00001 2.14151 A26 1.85772 0.00004 -0.00002 0.00011 0.00009 1.85781 A27 2.13740 -0.00003 -0.00005 0.00002 -0.00003 2.13737 A28 2.01453 0.00001 0.00001 -0.00001 0.00000 2.01453 A29 2.13126 0.00002 0.00004 -0.00001 0.00003 2.13129 A30 2.15618 0.00002 -0.00001 0.00008 0.00007 2.15626 A31 2.19207 0.00001 0.00002 -0.00001 0.00002 2.19209 A32 2.03065 -0.00001 -0.00001 -0.00001 -0.00002 2.03063 A33 2.06046 0.00000 -0.00001 0.00002 0.00001 2.06047 A34 2.10213 -0.00000 0.00001 -0.00001 0.00000 2.10213 A35 2.10821 0.00000 0.00000 0.00002 0.00002 2.10823 A36 2.07284 -0.00000 -0.00001 -0.00001 -0.00002 2.07282 A37 2.12316 -0.00001 -0.00000 -0.00002 -0.00002 2.12314 A38 2.07794 0.00000 -0.00000 0.00001 0.00001 2.07795 A39 2.08209 0.00000 0.00000 0.00001 0.00001 2.08210 A40 2.05337 0.00001 -0.00000 0.00004 0.00003 2.05340 A41 2.10811 -0.00001 0.00000 -0.00003 -0.00003 2.10808 A42 2.12171 -0.00000 0.00000 -0.00001 -0.00000 2.12170 A43 2.11482 -0.00000 0.00001 -0.00001 -0.00001 2.11481 A44 2.08573 0.00000 0.00000 0.00002 0.00002 2.08575 A45 2.08264 -0.00000 -0.00001 -0.00000 -0.00001 2.08263 A46 2.11243 -0.00000 0.00001 -0.00002 -0.00001 2.11242 A47 2.06633 0.00000 -0.00002 0.00004 0.00002 2.06635 A48 2.10443 0.00000 0.00001 -0.00002 -0.00001 2.10442 A49 1.94421 -0.00000 0.00000 -0.00002 -0.00002 1.94419 A50 1.94506 -0.00000 0.00001 -0.00002 -0.00001 1.94505 A51 1.94506 -0.00000 0.00001 -0.00002 -0.00001 1.94505 A52 1.87967 0.00000 -0.00001 0.00003 0.00002 1.87969 A53 1.87967 0.00000 -0.00001 0.00003 0.00002 1.87969 A54 1.86652 0.00000 -0.00001 0.00001 0.00000 1.86652 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06798 -0.00000 -0.00002 0.00002 0.00000 -1.06798 D3 1.06798 0.00000 0.00002 -0.00002 -0.00000 1.06798 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D60 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -1.04182 0.00000 -0.00000 0.00001 0.00001 -1.04182 D62 1.04182 -0.00000 0.00000 -0.00001 -0.00001 1.04182 D63 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D64 2.09977 0.00000 -0.00000 0.00001 0.00001 2.09978 D65 -2.09977 -0.00000 0.00000 -0.00001 -0.00001 -2.09978 D66 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.259928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4163 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3625 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4198 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4073 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3802 -DE/DX = 0.0 ! ! R11 R(5,29) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4143 -DE/DX = 0.0 ! ! R13 R(6,28) 1.0873 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4167 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4499 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3389 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0003 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2935 -DE/DX = 0.0 ! ! R19 R(11,27) 1.0967 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4086 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4082 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4024 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3896 -DE/DX = 0.0 ! ! R24 R(14,26) 1.0857 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4045 -DE/DX = 0.0 ! ! R26 R(15,25) 1.0882 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3989 -DE/DX = 0.0 ! ! R28 R(16,21) 1.5102 -DE/DX = 0.0 ! ! R29 R(17,18) 1.393 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0875 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0861 -DE/DX = 0.0 ! ! R32 R(21,22) 1.0944 -DE/DX = 0.0 ! ! R33 R(21,23) 1.0974 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,31) 105.8551 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.6701 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.6701 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.2637 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.2637 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.0368 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8895 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 125.3687 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.8832 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7481 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.8316 -DE/DX = 0.0 ! ! A12 A(3,4,30) 119.978 -DE/DX = 0.0 ! ! A13 A(5,4,30) 119.1904 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9668 -DE/DX = 0.0 ! ! A15 A(4,5,29) 119.4176 -DE/DX = 0.0 ! ! A16 A(6,5,29) 120.6156 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5764 -DE/DX = 0.0 ! ! A18 A(5,6,28) 120.6323 -DE/DX = 0.0 ! ! A19 A(7,6,28) 118.7912 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6212 -DE/DX = 0.0 ! ! A21 A(6,7,11) 119.4048 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.974 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.2558 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.0453 -DE/DX = 0.0 ! ! A25 A(7,8,9) 122.6988 -DE/DX = 0.0 ! ! A26 A(8,9,10) 106.4396 -DE/DX = 0.0 ! ! A27 A(7,11,12) 122.4639 -DE/DX = 0.0 ! ! A28 A(7,11,27) 115.4239 -DE/DX = 0.0 ! ! A29 A(12,11,27) 122.1122 -DE/DX = 0.0 ! ! A30 A(11,12,13) 123.5403 -DE/DX = 0.0 ! ! A31 A(12,13,14) 125.5964 -DE/DX = 0.0 ! ! A32 A(12,13,18) 116.3479 -DE/DX = 0.0 ! ! A33 A(14,13,18) 118.0557 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.4434 -DE/DX = 0.0 ! ! A35 A(13,14,26) 120.7914 -DE/DX = 0.0 ! ! A36 A(15,14,26) 118.7652 -DE/DX = 0.0 ! ! A37 A(14,15,16) 121.648 -DE/DX = 0.0 ! ! A38 A(14,15,25) 119.057 -DE/DX = 0.0 ! ! A39 A(16,15,25) 119.295 -DE/DX = 0.0 ! ! A40 A(15,16,17) 117.6495 -DE/DX = 0.0 ! ! A41 A(15,16,21) 120.7858 -DE/DX = 0.0 ! ! A42 A(17,16,21) 121.5648 -DE/DX = 0.0 ! ! A43 A(16,17,18) 121.17 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.5034 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.3266 -DE/DX = 0.0 ! ! A46 A(13,18,17) 121.0335 -DE/DX = 0.0 ! ! A47 A(13,18,19) 118.3917 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.5748 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.3948 -DE/DX = 0.0 ! ! A50 A(16,21,23) 111.4437 -DE/DX = 0.0 ! ! A51 A(16,21,24) 111.4437 -DE/DX = 0.0 ! ! A52 A(22,21,23) 107.6969 -DE/DX = 0.0 ! ! A53 A(22,21,24) 107.6969 -DE/DX = 0.0 ! ! A54 A(23,21,24) 106.9438 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.1908 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 61.1908 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,29) 180.0 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(30,4,5,29) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,28) 180.0 -DE/DX = 0.0 ! ! D20 D(29,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(29,5,6,28) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D24 D(28,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(28,6,7,11) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 180.0 -DE/DX = 0.0 ! ! D31 D(6,7,11,27) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(8,7,11,27) 180.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 180.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(27,11,12,13) 0.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,26) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(18,13,14,26) 180.0 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) 180.0 -DE/DX = 0.0 ! ! D45 D(12,13,18,19) 0.0 -DE/DX = 0.0 ! ! D46 D(14,13,18,17) 0.0 -DE/DX = 0.0 ! ! D47 D(14,13,18,19) 180.0 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D49 D(13,14,15,25) 180.0 -DE/DX = 0.0 ! ! D50 D(26,14,15,16) 180.0 -DE/DX = 0.0 ! ! D51 D(26,14,15,25) 0.0 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D53 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D54 D(25,15,16,17) 180.0 -DE/DX = 0.0 ! ! D55 D(25,15,16,21) 0.0 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D59 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D60 D(15,16,21,22) 180.0 -DE/DX = 0.0 ! ! D61 D(15,16,21,23) -59.6922 -DE/DX = 0.0 ! ! D62 D(15,16,21,24) 59.6922 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) 0.0 -DE/DX = 0.0 ! ! D64 D(17,16,21,23) 120.3078 -DE/DX = 0.0 ! ! D65 D(17,16,21,24) -120.3078 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.0 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) 180.0 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043523 0.000000 0.328313 2 8 0 0.040967 0.000000 1.742044 3 6 0 1.281107 0.000000 2.306407 4 6 0 2.483854 -0.000000 1.607462 5 6 0 3.714624 -0.000000 2.289872 6 6 0 3.737755 -0.000000 3.669835 7 6 0 2.532312 -0.000000 4.409596 8 6 0 1.291362 0.000000 3.726192 9 8 0 0.114256 0.000000 4.364222 10 1 0 0.322562 0.000000 5.342587 11 6 0 2.586251 0.000000 5.858537 12 7 0 1.521510 0.000000 6.592940 13 6 0 1.547461 0.000000 8.001327 14 6 0 2.707427 0.000000 8.799766 15 6 0 2.608141 0.000000 10.185775 16 6 0 1.362911 0.000000 10.835398 17 6 0 0.214222 0.000000 10.037040 18 6 0 0.302418 0.000000 8.646793 19 1 0 -0.595820 0.000000 8.036242 20 1 0 -0.765712 0.000000 10.508579 21 6 0 1.277685 0.000000 12.343155 22 1 0 0.237777 0.000000 12.684247 23 1 0 1.769666 -0.881797 12.772783 24 1 0 1.769666 0.881797 12.772783 25 1 0 3.519155 -0.000000 10.780891 26 1 0 3.694078 -0.000000 8.346630 27 1 0 3.593565 -0.000000 6.292187 28 1 0 4.682475 -0.000000 4.208083 29 1 0 4.639586 -0.000000 1.721368 30 1 0 2.480374 -0.000000 0.523275 31 1 0 -1.109431 0.000000 0.093277 32 1 0 0.423465 0.894729 -0.106053 33 1 0 0.423465 -0.894729 -0.106053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416253 0.000000 3 C 2.380652 1.362517 0.000000 4 C 2.832641 2.446591 1.391087 0.000000 5 C 4.239267 3.714279 2.433573 1.407295 0.000000 6 C 5.046171 4.169247 2.809636 2.413638 1.380157 7 C 4.826157 3.650018 2.447226 2.802552 2.427157 8 C 3.650685 2.345278 1.419822 2.431266 2.816952 9 O 4.038992 2.623203 2.365618 3.635206 4.155188 10 H 5.027620 3.611538 3.183896 4.315361 4.563459 11 C 6.123651 4.839834 3.784314 4.252308 3.742806 12 N 6.457157 5.071804 4.293269 5.077508 4.829715 13 C 7.836222 6.438024 5.701145 6.462069 6.108791 14 C 8.906922 7.544631 6.648165 7.195778 6.587350 15 C 10.207883 8.825360 7.990335 8.579213 7.973054 16 C 10.600797 9.188941 8.529384 9.295769 8.863215 17 C 9.712148 8.296806 7.803905 8.729777 8.501261 18 C 8.325670 6.909697 6.415475 7.369588 7.214818 19 H 7.727690 6.326328 6.029416 7.128365 7.183362 20 H 10.205850 8.803572 8.453703 9.475735 9.360585 21 C 12.087267 10.673005 10.036749 10.803237 10.344427 22 H 12.359136 10.943973 10.430153 11.302213 10.960452 23 H 12.606747 11.200142 10.514813 11.222835 10.698218 24 H 12.606747 11.200142 10.514813 11.222835 10.698218 25 H 11.043055 9.684965 8.765029 9.231665 8.493269 26 H 8.846642 7.547568 6.504362 6.846972 6.056793 27 H 6.985428 5.772760 4.608026 4.814364 4.004146 28 H 6.114546 5.255943 3.896880 3.405460 2.148550 29 H 4.885910 4.598665 3.409054 2.158739 1.085703 30 H 2.531416 2.726922 2.148907 1.084193 2.155049 31 H 1.091513 2.010434 3.257701 3.899288 5.300616 32 H 1.098768 2.088613 2.712205 2.825222 4.168060 33 H 1.098768 2.088613 2.712205 2.825222 4.168060 6 7 8 9 10 6 C 0.000000 7 C 1.414333 0.000000 8 C 2.447043 1.416685 0.000000 9 O 3.689434 2.418482 1.338903 0.000000 10 H 3.802847 2.398639 1.884491 1.000294 0.000000 11 C 2.473131 1.449945 2.494722 2.888553 2.321744 12 N 3.668281 2.405974 2.875971 2.635820 1.732299 13 C 4.853783 3.724308 4.282799 3.909298 2.927333 14 C 5.232377 4.393662 5.267485 5.137956 4.199961 15 C 6.613131 5.776677 6.592429 6.333241 5.355403 16 C 7.548853 6.531343 7.109566 6.590543 5.590466 17 C 7.277128 6.086187 6.402112 5.673699 4.695703 18 C 6.047449 4.788138 5.018996 4.286702 3.304267 19 H 6.151860 4.789339 4.705102 3.740045 2.845910 20 H 8.188384 6.933582 7.087477 6.207049 5.279376 21 C 9.015455 8.032151 8.616974 8.063308 7.065424 22 H 9.670029 8.586894 9.019800 8.320941 7.342150 23 H 9.354924 8.444057 9.102041 8.615210 7.620991 24 H 9.354924 8.444057 9.102041 8.615210 7.620991 25 H 7.114415 6.447268 7.398097 7.264088 6.308197 26 H 4.676998 4.104868 5.207830 5.354876 4.515684 27 H 2.626313 2.161113 3.447386 3.977769 3.406054 28 H 1.087293 2.159585 3.425181 4.570887 4.505102 29 H 2.147050 3.415724 3.902554 5.240543 5.634707 30 H 3.388487 3.886667 3.416493 4.511252 5.280333 31 H 6.023867 5.647379 4.354523 4.442790 5.441126 32 H 5.103175 5.063483 4.029874 4.569410 5.522535 33 H 5.103175 5.063483 4.029874 4.569410 5.522535 11 12 13 14 15 11 C 0.000000 12 N 1.293453 0.000000 13 C 2.381310 1.408627 0.000000 14 C 2.943724 2.505291 1.408200 0.000000 15 C 4.327293 3.753562 2.428344 1.389560 0.000000 16 C 5.125008 4.245422 2.840074 2.439574 1.404496 17 C 4.804832 3.683861 2.433445 2.783329 2.398535 18 C 3.604200 2.388409 1.402411 2.409869 2.772151 19 H 3.855901 2.562461 2.143565 3.390341 3.858219 20 H 5.732237 4.534712 3.411316 3.870754 3.389260 21 C 6.615332 5.755382 4.350201 3.820964 2.534640 22 H 7.218424 6.225110 4.862613 4.603081 3.443978 23 H 7.017918 6.247369 4.857338 4.176341 2.858884 24 H 7.017918 6.247369 4.857338 4.176341 2.858884 25 H 5.009977 4.639991 3.407866 2.140970 1.088168 26 H 2.723579 2.792039 2.174213 1.085732 2.135817 27 H 1.096692 2.093768 2.666028 2.659548 4.016353 28 H 2.667987 3.959702 4.921079 4.998437 6.327374 29 H 4.618696 5.783996 6.999938 7.337367 8.704766 30 H 5.336312 6.144937 7.536019 8.279605 9.663344 31 H 6.848086 7.011951 8.342441 9.506385 10.755410 32 H 6.407380 6.847098 8.233682 9.237459 10.559122 33 H 6.407380 6.847098 8.233682 9.237459 10.559122 16 17 18 19 20 16 C 0.000000 17 C 1.398879 0.000000 18 C 2.432003 1.393042 0.000000 19 H 3.416417 2.158555 1.086096 0.000000 20 H 2.153565 1.087483 2.146427 2.478168 0.000000 21 C 1.510163 2.539512 3.822858 4.696757 2.746113 22 H 2.164293 2.647311 4.037972 4.722164 2.395938 23 H 2.167135 3.268220 4.467010 5.367300 3.511741 24 H 2.167135 3.268220 4.467010 5.367300 3.511741 25 H 2.156933 3.387609 3.860281 4.946323 4.293510 26 H 3.410031 3.868706 3.404916 4.301112 4.956183 27 H 5.061284 5.044194 4.046704 4.537915 6.064755 28 H 7.412207 7.344524 6.235947 6.520368 8.329405 29 H 9.685151 9.419886 8.171446 8.202872 10.316604 30 H 10.372493 9.779937 8.410412 8.118352 10.499684 31 H 11.022960 10.031474 8.669253 7.959553 10.420972 32 H 11.018097 10.184629 8.799289 8.254480 10.718446 33 H 11.018097 10.184629 8.799289 8.254480 10.718446 21 22 23 24 25 21 C 0.000000 22 H 1.094418 0.000000 23 H 1.097356 1.769770 0.000000 24 H 1.097356 1.769770 1.763594 0.000000 25 H 2.732189 3.793442 2.793907 2.793907 0.000000 26 H 4.670243 5.546254 4.906299 4.906299 2.440538 27 H 6.479006 7.219400 6.789868 6.789868 4.489321 28 H 8.818843 9.570825 9.089341 9.089341 6.674962 29 H 11.141128 11.813578 11.451978 11.451978 9.128544 30 H 11.880910 12.366021 12.301753 12.301753 10.310079 31 H 12.480297 12.662839 13.032138 13.032138 11.646840 32 H 12.510516 12.822901 13.070299 12.949010 11.353826 33 H 12.510516 12.822901 12.949010 13.070299 11.353826 26 27 28 29 30 26 H 0.000000 27 H 2.056900 0.000000 28 H 4.254938 2.351428 0.000000 29 H 6.692390 4.688981 2.487085 0.000000 30 H 7.916941 5.875333 4.292674 2.469336 0.000000 31 H 9.549425 7.781044 7.104772 5.975104 3.615467 32 H 9.107431 7.196357 6.127926 4.681419 2.329694 33 H 9.107431 7.196357 6.127926 4.681419 2.329694 31 32 33 31 H 0.000000 32 H 1.786068 0.000000 33 H 1.786068 1.789458 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066399 -5.359230 0.000000 2 8 0 1.867886 -3.956959 0.000000 3 6 0 0.586178 -3.494707 0.000000 4 6 0 -0.556122 -4.288604 0.000000 5 6 0 -1.838036 -3.707935 -0.000000 6 6 0 -1.972660 -2.334359 -0.000000 7 6 0 -0.830972 -1.499562 -0.000000 8 6 0 0.461169 -2.080399 0.000000 9 8 0 1.582837 -1.349289 0.000000 10 1 0 1.296113 -0.390969 0.000000 11 6 0 -1.001880 -0.059724 -0.000000 12 7 0 -0.000000 0.758357 -0.000000 13 6 0 -0.139733 2.160036 -0.000000 14 6 0 -1.360455 2.862079 -0.000000 15 6 0 -1.373551 4.251577 -0.000000 16 6 0 -0.184919 4.999750 -0.000000 17 6 0 1.024557 4.296876 -0.000000 18 6 0 1.049049 2.904049 -0.000000 19 1 0 1.993709 2.368118 0.000000 20 1 0 1.963158 4.846098 0.000000 21 6 0 -0.221873 6.509461 -0.000000 22 1 0 0.787054 6.933512 -0.000000 23 1 0 -0.746977 6.897907 -0.881797 24 1 0 -0.746977 6.897907 0.881797 25 1 0 -2.329697 4.771091 -0.000000 26 1 0 -2.307240 2.330656 -0.000000 27 1 0 -2.040957 0.291065 -0.000000 28 1 0 -2.957804 -1.874254 -0.000000 29 1 0 -2.714007 -4.349360 -0.000000 30 1 0 -0.464999 -5.368961 0.000000 31 1 0 3.147819 -5.507319 0.000000 32 1 0 1.636058 -5.829930 0.894729 33 1 0 1.636058 -5.829930 -0.894729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3290200 0.1586529 0.1419867 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17300 -19.15452 -14.34250 -10.25003 -10.24264 Alpha occ. eigenvalues -- -10.24182 -10.23768 -10.22300 -10.19945 -10.19508 Alpha occ. eigenvalues -- -10.19332 -10.19120 -10.19111 -10.18892 -10.18889 Alpha occ. eigenvalues -- -10.18801 -10.18647 -10.18450 -1.06551 -1.04008 Alpha occ. eigenvalues -- -0.93609 -0.85436 -0.84385 -0.77995 -0.75447 Alpha occ. eigenvalues -- -0.74718 -0.74370 -0.69543 -0.68982 -0.64450 Alpha occ. eigenvalues -- -0.61694 -0.59806 -0.58930 -0.57388 -0.53727 Alpha occ. eigenvalues -- -0.52333 -0.50672 -0.48116 -0.47276 -0.46596 Alpha occ. eigenvalues -- -0.46003 -0.45571 -0.44384 -0.42581 -0.42208 Alpha occ. eigenvalues -- -0.42152 -0.41713 -0.41309 -0.39435 -0.38714 Alpha occ. eigenvalues -- -0.38595 -0.37331 -0.35646 -0.35265 -0.34082 Alpha occ. eigenvalues -- -0.33948 -0.33378 -0.32528 -0.31175 -0.26517 Alpha occ. eigenvalues -- -0.25595 -0.25244 -0.21466 -0.19790 Alpha virt. eigenvalues -- -0.06028 -0.00246 0.01647 0.01926 0.06286 Alpha virt. eigenvalues -- 0.08992 0.09324 0.10331 0.10983 0.12257 Alpha virt. eigenvalues -- 0.12977 0.15043 0.15104 0.15282 0.15779 Alpha virt. eigenvalues -- 0.16823 0.16844 0.17978 0.18723 0.18935 Alpha virt. eigenvalues -- 0.19784 0.20164 0.22512 0.23126 0.23481 Alpha virt. eigenvalues -- 0.25541 0.27195 0.30652 0.31207 0.32389 Alpha virt. eigenvalues -- 0.33413 0.34285 0.34862 0.36473 0.38688 Alpha virt. eigenvalues -- 0.40706 0.43812 0.47722 0.50254 0.50326 Alpha virt. eigenvalues -- 0.51428 0.51598 0.51712 0.52952 0.53214 Alpha virt. eigenvalues -- 0.53725 0.55064 0.55503 0.55585 0.57436 Alpha virt. eigenvalues -- 0.57449 0.57839 0.58838 0.59641 0.59839 Alpha virt. eigenvalues -- 0.60530 0.60575 0.60835 0.61408 0.62294 Alpha virt. eigenvalues -- 0.62955 0.63044 0.65011 0.66487 0.67011 Alpha virt. eigenvalues -- 0.68176 0.68180 0.69650 0.70690 0.71119 Alpha virt. eigenvalues -- 0.73528 0.74262 0.75016 0.78320 0.78666 Alpha virt. eigenvalues -- 0.80620 0.82264 0.83035 0.83948 0.84473 Alpha virt. eigenvalues -- 0.85250 0.85497 0.86164 0.87272 0.87781 Alpha virt. eigenvalues -- 0.88350 0.88932 0.90154 0.91183 0.91973 Alpha virt. eigenvalues -- 0.92622 0.93819 0.95492 0.97217 0.98423 Alpha virt. eigenvalues -- 0.98588 1.00334 1.01589 1.02985 1.04184 Alpha virt. eigenvalues -- 1.05519 1.06885 1.08463 1.08968 1.11239 Alpha virt. eigenvalues -- 1.12205 1.13955 1.16578 1.18687 1.19937 Alpha virt. eigenvalues -- 1.20722 1.21463 1.23451 1.25036 1.26382 Alpha virt. eigenvalues -- 1.30344 1.31638 1.31842 1.32208 1.34267 Alpha virt. eigenvalues -- 1.36785 1.37323 1.39092 1.41415 1.41717 Alpha virt. eigenvalues -- 1.42893 1.45295 1.46895 1.47223 1.47447 Alpha virt. eigenvalues -- 1.47824 1.50092 1.51378 1.52428 1.53431 Alpha virt. eigenvalues -- 1.55802 1.57239 1.67356 1.68997 1.74858 Alpha virt. eigenvalues -- 1.75743 1.76298 1.77960 1.79333 1.80826 Alpha virt. eigenvalues -- 1.81568 1.82387 1.82500 1.84887 1.85128 Alpha virt. eigenvalues -- 1.87375 1.90143 1.91038 1.91644 1.92414 Alpha virt. eigenvalues -- 1.93599 1.95052 1.97886 1.97998 1.98386 Alpha virt. eigenvalues -- 2.00144 2.03124 2.04522 2.05699 2.06826 Alpha virt. eigenvalues -- 2.10352 2.11514 2.12725 2.13378 2.14388 Alpha virt. eigenvalues -- 2.16028 2.17424 2.21175 2.23590 2.23638 Alpha virt. eigenvalues -- 2.24849 2.28722 2.29324 2.29849 2.31145 Alpha virt. eigenvalues -- 2.31349 2.32600 2.33321 2.34271 2.36682 Alpha virt. eigenvalues -- 2.37435 2.38421 2.42222 2.47294 2.48370 Alpha virt. eigenvalues -- 2.51986 2.54755 2.55282 2.57353 2.61215 Alpha virt. eigenvalues -- 2.61519 2.61818 2.65803 2.66143 2.68280 Alpha virt. eigenvalues -- 2.69846 2.71079 2.74551 2.76979 2.80425 Alpha virt. eigenvalues -- 2.83185 2.84673 2.85246 2.90183 2.91510 Alpha virt. eigenvalues -- 2.96688 2.97119 3.04416 3.12019 3.24297 Alpha virt. eigenvalues -- 3.30081 3.42799 3.45947 3.97659 4.08477 Alpha virt. eigenvalues -- 4.09178 4.10031 4.11590 4.14857 4.15217 Alpha virt. eigenvalues -- 4.20800 4.23076 4.25394 4.29325 4.33201 Alpha virt. eigenvalues -- 4.35173 4.42342 4.46855 4.59909 4.74159 Alpha virt. eigenvalues -- 5.01122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890917 0.250922 -0.043164 -0.007235 0.000258 -0.000000 2 O 0.250922 8.188751 0.282423 -0.068686 0.003335 0.000290 3 C -0.043164 0.282423 4.677108 0.503466 -0.001952 -0.038947 4 C -0.007235 -0.068686 0.503466 5.096952 0.490394 -0.042064 5 C 0.000258 0.003335 -0.001952 0.490394 4.880166 0.540580 6 C -0.000000 0.000290 -0.038947 -0.042064 0.540580 5.011500 7 C -0.000117 0.003101 -0.058999 -0.028925 -0.013302 0.485442 8 C 0.005699 -0.053479 0.432195 -0.077190 -0.037638 -0.029574 9 O -0.000046 -0.000409 -0.064178 0.003724 -0.000042 0.004387 10 H 0.000006 0.000028 0.003551 -0.000198 0.000014 0.000098 11 C 0.000002 -0.000056 0.006468 0.000692 0.006117 -0.051092 12 N -0.000000 0.000000 -0.000102 -0.000002 -0.000146 0.004610 13 C -0.000000 -0.000000 0.000010 0.000000 0.000002 -0.000081 14 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000003 19 H -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 27 H -0.000000 0.000000 -0.000265 0.000027 0.000221 -0.005775 28 H -0.000000 0.000002 0.000256 0.005239 -0.041378 0.353424 29 H -0.000009 -0.000045 0.003100 -0.039041 0.358363 -0.036822 30 H 0.006574 -0.007858 -0.046342 0.353663 -0.038286 0.004854 31 H 0.387648 -0.033892 0.003388 0.000077 -0.000002 0.000000 32 H 0.361504 -0.035380 -0.005664 0.006084 -0.000087 -0.000010 33 H 0.361504 -0.035380 -0.005664 0.006084 -0.000087 -0.000010 7 8 9 10 11 12 1 C -0.000117 0.005699 -0.000046 0.000006 0.000002 -0.000000 2 O 0.003101 -0.053479 -0.000409 0.000028 -0.000056 0.000000 3 C -0.058999 0.432195 -0.064178 0.003551 0.006468 -0.000102 4 C -0.028925 -0.077190 0.003724 -0.000198 0.000692 -0.000002 5 C -0.013302 -0.037638 -0.000042 0.000014 0.006117 -0.000146 6 C 0.485442 -0.029574 0.004387 0.000098 -0.051092 0.004610 7 C 4.912099 0.439806 -0.060141 -0.014744 0.382085 -0.039488 8 C 0.439806 4.791644 0.336748 -0.021512 -0.049918 -0.005448 9 O -0.060141 0.336748 8.281332 0.197557 -0.008354 -0.047827 10 H -0.014744 -0.021512 0.197557 0.300809 -0.010363 0.102396 11 C 0.382085 -0.049918 -0.008354 -0.010363 4.935200 0.404161 12 N -0.039488 -0.005448 -0.047827 0.102396 0.404161 7.057361 13 C 0.003657 0.000877 -0.000154 -0.001339 -0.043235 0.314054 14 C 0.000771 -0.000013 -0.000039 0.000687 -0.010077 -0.065566 15 C -0.000001 -0.000000 0.000000 -0.000011 0.000400 0.005737 16 C 0.000000 0.000000 0.000000 0.000001 0.000010 0.000322 17 C 0.000003 -0.000000 -0.000001 0.000046 -0.000224 0.005002 18 C -0.000327 0.000004 0.000189 -0.001659 0.005169 -0.058886 19 H -0.000021 -0.000017 -0.000205 0.002672 -0.000017 -0.002538 20 H -0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000112 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000115 26 H 0.000140 0.000001 -0.000001 -0.000007 0.001637 -0.009895 27 H -0.062572 0.004960 -0.000398 0.001822 0.337399 -0.053887 28 H -0.045644 0.004349 -0.000048 0.000004 -0.008501 0.000172 29 H 0.003437 0.000780 0.000002 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0.000322 0.005002 -0.058886 13 C 4.533181 0.490099 -0.004267 -0.028403 -0.016460 0.533781 14 C 0.490099 5.064656 0.493016 -0.024001 -0.046426 -0.076623 15 C -0.004267 0.493016 4.984962 0.534987 -0.023719 -0.046961 16 C -0.028403 -0.024001 0.534987 4.611856 0.561456 -0.028746 17 C -0.016460 -0.046426 -0.023719 0.561456 4.956756 0.491232 18 C 0.533781 -0.076623 -0.046961 -0.028746 0.491232 5.024571 19 H -0.036439 0.007092 0.000366 0.003885 -0.039922 0.343997 20 H 0.003645 0.000370 0.006557 -0.041220 0.352466 -0.042598 21 C 0.000237 0.006995 -0.069691 0.352456 -0.055624 0.007595 22 H 0.000002 -0.000159 0.003601 -0.029120 -0.002553 0.000157 23 H 0.000032 -0.000044 -0.002690 -0.026784 0.000627 -0.000193 24 H 0.000032 -0.000044 -0.002690 -0.026784 0.000627 -0.000193 25 H 0.003077 -0.040263 0.355114 -0.047802 0.005817 0.000623 26 H -0.041497 0.347273 -0.040929 0.003401 0.000675 0.005035 27 H -0.012265 0.006752 -0.000364 -0.000006 0.000015 0.000062 28 H -0.000007 0.000000 -0.000000 0.000000 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0.000000 -0.000000 -0.000000 12 N -0.002538 -0.000112 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.036439 0.003645 0.000237 0.000002 0.000032 0.000032 14 C 0.007092 0.000370 0.006995 -0.000159 -0.000044 -0.000044 15 C 0.000366 0.006557 -0.069691 0.003601 -0.002690 -0.002690 16 C 0.003885 -0.041220 0.352456 -0.029120 -0.026784 -0.026784 17 C -0.039922 0.352466 -0.055624 -0.002553 0.000627 0.000627 18 C 0.343997 -0.042598 0.007595 0.000157 -0.000193 -0.000193 19 H 0.586481 -0.005723 -0.000164 -0.000009 0.000003 0.000003 20 H -0.005723 0.603036 -0.010552 0.006946 0.000110 0.000110 21 C -0.000164 -0.010552 5.217211 0.365164 0.363264 0.363264 22 H -0.000009 0.006946 0.365164 0.553939 -0.027628 -0.027628 23 H 0.000003 0.000110 0.363264 -0.027628 0.560352 -0.033026 24 H 0.000003 0.000110 0.363264 -0.027628 -0.033026 0.560352 25 H 0.000019 -0.000195 -0.008018 0.000010 0.002055 0.002055 26 H -0.000174 0.000018 -0.000178 0.000003 -0.000002 -0.000002 27 H 0.000045 0.000000 0.000000 0.000000 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0.000004 11 C -0.000001 0.001637 0.337399 -0.008501 -0.000176 0.000001 12 N -0.000115 -0.009895 -0.053887 0.000172 0.000001 -0.000000 13 C 0.003077 -0.041497 -0.012265 -0.000007 -0.000000 -0.000000 14 C -0.040263 0.347273 0.006752 0.000000 -0.000000 0.000000 15 C 0.355114 -0.040929 -0.000364 -0.000000 -0.000000 0.000000 16 C -0.047802 0.003401 -0.000006 0.000000 -0.000000 -0.000000 17 C 0.005817 0.000675 0.000015 0.000000 -0.000000 -0.000000 18 C 0.000623 0.005035 0.000062 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000174 0.000045 0.000000 0.000000 0.000000 20 H -0.000195 0.000018 0.000000 -0.000000 0.000000 -0.000000 21 C -0.008018 -0.000178 0.000000 0.000000 0.000000 -0.000000 22 H 0.000010 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.002055 -0.000002 0.000000 -0.000000 0.000000 -0.000000 24 H 0.002055 -0.000002 0.000000 -0.000000 0.000000 -0.000000 25 H 0.607831 -0.005569 0.000027 0.000000 0.000000 -0.000000 26 H -0.005569 0.598986 0.008311 0.000000 0.000000 -0.000000 27 H 0.000027 0.008311 0.629633 0.008532 -0.000001 -0.000000 28 H 0.000000 0.000000 0.008532 0.604346 -0.005176 -0.000189 29 H 0.000000 0.000000 -0.000001 -0.005176 0.593753 -0.005423 30 H -0.000000 -0.000000 -0.000000 -0.000189 -0.005423 0.590657 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001558 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001558 31 32 33 1 C 0.387648 0.361504 0.361504 2 O -0.033892 -0.035380 -0.035380 3 C 0.003388 -0.005664 -0.005664 4 C 0.000077 0.006084 0.006084 5 C -0.000002 -0.000087 -0.000087 6 C 0.000000 -0.000010 -0.000010 7 C 0.000004 0.000000 0.000000 8 C 0.000119 -0.000513 -0.000513 9 O -0.000001 -0.000006 -0.000006 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 16 C 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 21 C 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000004 0.000004 30 H -0.000092 0.001558 0.001558 31 H 0.534010 -0.031708 -0.031708 32 H -0.031708 0.605769 -0.050891 33 H -0.031708 -0.050891 0.605769 Mulliken charges: 1 1 C -0.214465 2 O -0.493666 3 C 0.353313 4 C -0.203062 5 C -0.146529 6 C -0.200791 7 C 0.093278 8 C 0.254532 9 O -0.642029 10 H 0.440140 11 C 0.102671 12 N -0.609801 13 C 0.301459 14 C -0.154443 15 C -0.193417 16 C 0.184493 17 C -0.189790 18 C -0.156234 19 H 0.140669 20 H 0.127141 21 C -0.531958 22 H 0.157275 23 H 0.163923 24 H 0.163923 25 H 0.125333 26 H 0.132785 27 H 0.137727 28 H 0.124618 29 H 0.127250 30 H 0.134820 31 H 0.172157 32 H 0.149340 33 H 0.149340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256372 2 O -0.493666 3 C 0.353313 4 C -0.068242 5 C -0.019280 6 C -0.076173 7 C 0.093278 8 C 0.254532 9 O -0.201889 11 C 0.240398 12 N -0.609801 13 C 0.301459 14 C -0.021658 15 C -0.068084 16 C 0.184493 17 C -0.062649 18 C -0.015565 21 C -0.046837 Electronic spatial extent (au): = 7300.1265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9406 Y= 0.1141 Z= 0.0000 Tot= 1.9440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5300 YY= -75.0696 ZZ= -108.9851 XY= -1.5424 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3351 YY= 19.1253 ZZ= -14.7901 XY= -1.5424 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6316 YYY= -71.8041 ZZZ= -0.0000 XYY= 28.2548 XXY= -1.8587 XXZ= -0.0000 XZZ= 8.7377 YZZ= -8.9875 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.2185 YYYY= -7338.6035 ZZZZ= -121.1094 XXXY= 255.5554 XXXZ= -0.0000 YYYX= 58.0910 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1471.8973 XXZZ= -225.3834 YYZZ= -1514.7217 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 74.5592 N-N= 1.184839049886D+03 E-N=-4.196161786450D+03 KE= 7.784081221049D+02 Symmetry A' KE= 7.496669850564D+02 Symmetry A" KE= 2.874113704848D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jan- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H15O2N E-imin e o-vanilin p-toluidine conformer 1\\0,1\C,-0.0435231016,0.000000002,0 .3283127847\O,0.0409673504,0.0000000021,1.7420435757\C,1.2811072319,0. 0000000009,2.3064071034\C,2.4838536879,-0.0000000004,1.6074624001\C,3. 7146242002,-0.0000000016,2.2898716249\C,3.7377552002,-0.0000000014,3.6 698352572\C,2.5323119078,0.,4.4095956042\C,1.2913617296,0.0000000011,3 .7261920291\O,0.1142555242,0.0000000024,4.3642223285\H,0.3225617203,0. 0000000024,5.3425867096\C,2.5862513945,0.0000000001,5.8585372737\N,1.5 215099768,0.0000000013,6.5929397208\C,1.5474607388,0.0000000015,8.0013 272654\C,2.7074273026,0.0000000005,8.7997663682\C,2.6081407278,0.00000 00008,10.1857746898\C,1.3629108025,0.0000000022,10.8353984157\C,0.2142 218017,0.0000000032,10.0370401571\C,0.3024183555,0.0000000029,8.646792 5437\H,-0.5958198079,0.0000000037,8.0362417154\H,-0.7657115688,0.00000 00043,10.5085790413\C,1.2776851465,0.0000000025,12.3431550443\H,0.2377 774679,0.0000000036,12.6842468452\H,1.7696655544,-0.8817970384,12.7727 833599\H,1.7696655562,0.8817970425,12.7727833597\H,3.5191546203,-0.000 0000001,10.7808906135\H,3.69407847,-0.0000000006,8.3466297565\H,3.5935 653004,-0.0000000008,6.2921868129\H,4.6824747977,-0.0000000023,4.20808 27066\H,4.6395858448,-0.0000000026,1.7213679667\H,2.4803743781,-0.0000 000006,0.5232753608\H,-1.1094306187,0.000000003,0.0932773454\H,0.42346 45359,0.8947290903,-0.1060528924\H,0.4234645341,-0.8947290874,-0.10605 28921\\Version=ES64L-G16RevC.01\State=1-A'\HF=-785.8170569\RMSD=6.059e -09\RMSF=1.101e-05\Dipole=0.7573742,0.,0.1064759\Quadrupole=-3.2938711 ,-10.9961109,14.289982,0.,-0.2737944,0.\PG=CS [SG(C15H11N1O2),X(H4)]\\ @ The archive entry for this job was punched. THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 22 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 22 minutes 36.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 08:46:04 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" --------------------------------------------------- C15H15O2N E-imine o-vanilin p-toluidine conformer 1 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0435231016,0.000000002,0.3283127847 O,0,0.0409673504,0.0000000021,1.7420435757 C,0,1.2811072319,0.0000000009,2.3064071034 C,0,2.4838536879,-0.0000000004,1.6074624001 C,0,3.7146242002,-0.0000000016,2.2898716249 C,0,3.7377552002,-0.0000000014,3.6698352572 C,0,2.5323119078,0.,4.4095956042 C,0,1.2913617296,0.0000000011,3.7261920291 O,0,0.1142555242,0.0000000024,4.3642223285 H,0,0.3225617203,0.0000000024,5.3425867096 C,0,2.5862513945,0.0000000001,5.8585372737 N,0,1.5215099768,0.0000000013,6.5929397208 C,0,1.5474607388,0.0000000015,8.0013272654 C,0,2.7074273026,0.0000000005,8.7997663682 C,0,2.6081407278,0.0000000008,10.1857746898 C,0,1.3629108025,0.0000000022,10.8353984157 C,0,0.2142218017,0.0000000032,10.0370401571 C,0,0.3024183555,0.0000000029,8.6467925437 H,0,-0.5958198079,0.0000000037,8.0362417154 H,0,-0.7657115688,0.0000000043,10.5085790413 C,0,1.2776851465,0.0000000025,12.3431550443 H,0,0.2377774679,0.0000000036,12.6842468452 H,0,1.7696655544,-0.8817970384,12.7727833599 H,0,1.7696655562,0.8817970425,12.7727833597 H,0,3.5191546203,-0.0000000001,10.7808906135 H,0,3.69407847,-0.0000000006,8.3466297565 H,0,3.5935653004,-0.0000000008,6.2921868129 H,0,4.6824747977,-0.0000000023,4.2080827066 H,0,4.6395858448,-0.0000000026,1.7213679667 H,0,2.4803743781,-0.0000000006,0.5232753608 H,0,-1.1094306187,0.000000003,0.0932773454 H,0,0.4234645359,0.8947290903,-0.1060528924 H,0,0.4234645341,-0.8947290874,-0.1060528921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4163 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3625 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4198 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4073 calculate D2E/DX2 analytically ! ! R9 R(4,30) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3802 calculate D2E/DX2 analytically ! ! R11 R(5,29) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4143 calculate D2E/DX2 analytically ! ! R13 R(6,28) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4167 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.4499 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3389 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0003 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.2935 calculate D2E/DX2 analytically ! ! R19 R(11,27) 1.0967 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4086 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4082 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4024 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3896 calculate D2E/DX2 analytically ! ! R24 R(14,26) 1.0857 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4045 calculate D2E/DX2 analytically ! ! R26 R(15,25) 1.0882 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3989 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.5102 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.393 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0875 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0861 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.0944 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.0974 calculate D2E/DX2 analytically ! ! R34 R(21,24) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 105.8551 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.6701 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.6701 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 109.2637 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 109.2637 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 109.0368 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8895 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.3687 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 114.8832 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.7481 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.8316 calculate D2E/DX2 analytically ! ! A12 A(3,4,30) 119.978 calculate D2E/DX2 analytically ! ! A13 A(5,4,30) 119.1904 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.9668 calculate D2E/DX2 analytically ! ! A15 A(4,5,29) 119.4176 calculate D2E/DX2 analytically ! ! A16 A(6,5,29) 120.6156 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.5764 calculate D2E/DX2 analytically ! ! A18 A(5,6,28) 120.6323 calculate D2E/DX2 analytically ! ! A19 A(7,6,28) 118.7912 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.6212 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 119.4048 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.974 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.2558 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.0453 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 122.6988 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 106.4396 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 122.4639 calculate D2E/DX2 analytically ! ! A28 A(7,11,27) 115.4239 calculate D2E/DX2 analytically ! ! A29 A(12,11,27) 122.1122 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 123.5403 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 125.5964 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 116.3479 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 118.0557 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.4434 calculate D2E/DX2 analytically ! ! A35 A(13,14,26) 120.7914 calculate D2E/DX2 analytically ! ! A36 A(15,14,26) 118.7652 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 121.648 calculate D2E/DX2 analytically ! ! A38 A(14,15,25) 119.057 calculate D2E/DX2 analytically ! ! A39 A(16,15,25) 119.295 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 117.6495 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 120.7858 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 121.5648 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 121.17 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 119.5034 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.3266 calculate D2E/DX2 analytically ! ! A46 A(13,18,17) 121.0335 calculate D2E/DX2 analytically ! ! A47 A(13,18,19) 118.3917 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 120.5748 calculate D2E/DX2 analytically ! ! A49 A(16,21,22) 111.3948 calculate D2E/DX2 analytically ! ! A50 A(16,21,23) 111.4437 calculate D2E/DX2 analytically ! ! A51 A(16,21,24) 111.4437 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 107.6969 calculate D2E/DX2 analytically ! ! A53 A(22,21,24) 107.6969 calculate D2E/DX2 analytically ! ! A54 A(23,21,24) 106.9438 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,3) -61.1908 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 61.1908 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,30) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,30) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,29) 180.0 calculate D2E/DX2 analytically ! ! D16 D(30,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(30,4,5,29) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,28) 180.0 calculate D2E/DX2 analytically ! ! D20 D(29,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(29,5,6,28) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,11) 180.0 calculate D2E/DX2 analytically ! ! D24 D(28,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(28,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,27) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,27) 180.0 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,26) 0.0 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,26) 180.0 calculate D2E/DX2 analytically ! ! D44 D(12,13,18,17) 180.0 calculate D2E/DX2 analytically ! ! D45 D(12,13,18,19) 0.0 calculate D2E/DX2 analytically ! ! D46 D(14,13,18,17) 0.0 calculate D2E/DX2 analytically ! ! D47 D(14,13,18,19) 180.0 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D49 D(13,14,15,25) 180.0 calculate D2E/DX2 analytically ! ! D50 D(26,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D51 D(26,14,15,25) 0.0 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,21) 180.0 calculate D2E/DX2 analytically ! ! D54 D(25,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D55 D(25,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,20) 180.0 calculate D2E/DX2 analytically ! ! D58 D(21,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D59 D(21,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D60 D(15,16,21,22) 180.0 calculate D2E/DX2 analytically ! ! D61 D(15,16,21,23) -59.6922 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,24) 59.6922 calculate D2E/DX2 analytically ! ! D63 D(17,16,21,22) 0.0 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,23) 120.3078 calculate D2E/DX2 analytically ! ! D65 D(17,16,21,24) -120.3078 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) 180.0 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043523 0.000000 0.328313 2 8 0 0.040967 0.000000 1.742044 3 6 0 1.281107 0.000000 2.306407 4 6 0 2.483854 -0.000000 1.607462 5 6 0 3.714624 -0.000000 2.289872 6 6 0 3.737755 -0.000000 3.669835 7 6 0 2.532312 -0.000000 4.409596 8 6 0 1.291362 0.000000 3.726192 9 8 0 0.114256 0.000000 4.364222 10 1 0 0.322562 0.000000 5.342587 11 6 0 2.586251 0.000000 5.858537 12 7 0 1.521510 0.000000 6.592940 13 6 0 1.547461 0.000000 8.001327 14 6 0 2.707427 0.000000 8.799766 15 6 0 2.608141 0.000000 10.185775 16 6 0 1.362911 0.000000 10.835398 17 6 0 0.214222 0.000000 10.037040 18 6 0 0.302418 0.000000 8.646793 19 1 0 -0.595820 0.000000 8.036242 20 1 0 -0.765712 0.000000 10.508579 21 6 0 1.277685 0.000000 12.343155 22 1 0 0.237777 0.000000 12.684247 23 1 0 1.769666 -0.881797 12.772783 24 1 0 1.769666 0.881797 12.772783 25 1 0 3.519155 -0.000000 10.780891 26 1 0 3.694078 -0.000000 8.346630 27 1 0 3.593565 -0.000000 6.292187 28 1 0 4.682475 -0.000000 4.208083 29 1 0 4.639586 -0.000000 1.721368 30 1 0 2.480374 -0.000000 0.523275 31 1 0 -1.109431 0.000000 0.093277 32 1 0 0.423465 0.894729 -0.106053 33 1 0 0.423465 -0.894729 -0.106053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416253 0.000000 3 C 2.380652 1.362517 0.000000 4 C 2.832641 2.446591 1.391087 0.000000 5 C 4.239267 3.714279 2.433573 1.407295 0.000000 6 C 5.046171 4.169247 2.809636 2.413638 1.380157 7 C 4.826157 3.650018 2.447226 2.802552 2.427157 8 C 3.650685 2.345278 1.419822 2.431266 2.816952 9 O 4.038992 2.623203 2.365618 3.635206 4.155188 10 H 5.027620 3.611538 3.183896 4.315361 4.563459 11 C 6.123651 4.839834 3.784314 4.252308 3.742806 12 N 6.457157 5.071804 4.293269 5.077508 4.829715 13 C 7.836222 6.438024 5.701145 6.462069 6.108791 14 C 8.906922 7.544631 6.648165 7.195778 6.587350 15 C 10.207883 8.825360 7.990335 8.579213 7.973054 16 C 10.600797 9.188941 8.529384 9.295769 8.863215 17 C 9.712148 8.296806 7.803905 8.729777 8.501261 18 C 8.325670 6.909697 6.415475 7.369588 7.214818 19 H 7.727690 6.326328 6.029416 7.128365 7.183362 20 H 10.205850 8.803572 8.453703 9.475735 9.360585 21 C 12.087267 10.673005 10.036749 10.803237 10.344427 22 H 12.359136 10.943973 10.430153 11.302213 10.960452 23 H 12.606747 11.200142 10.514813 11.222835 10.698218 24 H 12.606747 11.200142 10.514813 11.222835 10.698218 25 H 11.043055 9.684965 8.765029 9.231665 8.493269 26 H 8.846642 7.547568 6.504362 6.846972 6.056793 27 H 6.985428 5.772760 4.608026 4.814364 4.004146 28 H 6.114546 5.255943 3.896880 3.405460 2.148550 29 H 4.885910 4.598665 3.409054 2.158739 1.085703 30 H 2.531416 2.726922 2.148907 1.084193 2.155049 31 H 1.091513 2.010434 3.257701 3.899288 5.300616 32 H 1.098768 2.088613 2.712205 2.825222 4.168060 33 H 1.098768 2.088613 2.712205 2.825222 4.168060 6 7 8 9 10 6 C 0.000000 7 C 1.414333 0.000000 8 C 2.447043 1.416685 0.000000 9 O 3.689434 2.418482 1.338903 0.000000 10 H 3.802847 2.398639 1.884491 1.000294 0.000000 11 C 2.473131 1.449945 2.494722 2.888553 2.321744 12 N 3.668281 2.405974 2.875971 2.635820 1.732299 13 C 4.853783 3.724308 4.282799 3.909298 2.927333 14 C 5.232377 4.393662 5.267485 5.137956 4.199961 15 C 6.613131 5.776677 6.592429 6.333241 5.355403 16 C 7.548853 6.531343 7.109566 6.590543 5.590466 17 C 7.277128 6.086187 6.402112 5.673699 4.695703 18 C 6.047449 4.788138 5.018996 4.286702 3.304267 19 H 6.151860 4.789339 4.705102 3.740045 2.845910 20 H 8.188384 6.933582 7.087477 6.207049 5.279376 21 C 9.015455 8.032151 8.616974 8.063308 7.065424 22 H 9.670029 8.586894 9.019800 8.320941 7.342150 23 H 9.354924 8.444057 9.102041 8.615210 7.620991 24 H 9.354924 8.444057 9.102041 8.615210 7.620991 25 H 7.114415 6.447268 7.398097 7.264088 6.308197 26 H 4.676998 4.104868 5.207830 5.354876 4.515684 27 H 2.626313 2.161113 3.447386 3.977769 3.406054 28 H 1.087293 2.159585 3.425181 4.570887 4.505102 29 H 2.147050 3.415724 3.902554 5.240543 5.634707 30 H 3.388487 3.886667 3.416493 4.511252 5.280333 31 H 6.023867 5.647379 4.354523 4.442790 5.441126 32 H 5.103175 5.063483 4.029874 4.569410 5.522535 33 H 5.103175 5.063483 4.029874 4.569410 5.522535 11 12 13 14 15 11 C 0.000000 12 N 1.293453 0.000000 13 C 2.381310 1.408627 0.000000 14 C 2.943724 2.505291 1.408200 0.000000 15 C 4.327293 3.753562 2.428344 1.389560 0.000000 16 C 5.125008 4.245422 2.840074 2.439574 1.404496 17 C 4.804832 3.683861 2.433445 2.783329 2.398535 18 C 3.604200 2.388409 1.402411 2.409869 2.772151 19 H 3.855901 2.562461 2.143565 3.390341 3.858219 20 H 5.732237 4.534712 3.411316 3.870754 3.389260 21 C 6.615332 5.755382 4.350201 3.820964 2.534640 22 H 7.218424 6.225110 4.862613 4.603081 3.443978 23 H 7.017918 6.247369 4.857338 4.176341 2.858884 24 H 7.017918 6.247369 4.857338 4.176341 2.858884 25 H 5.009977 4.639991 3.407866 2.140970 1.088168 26 H 2.723579 2.792039 2.174213 1.085732 2.135817 27 H 1.096692 2.093768 2.666028 2.659548 4.016353 28 H 2.667987 3.959702 4.921079 4.998437 6.327374 29 H 4.618696 5.783996 6.999938 7.337367 8.704766 30 H 5.336312 6.144937 7.536019 8.279605 9.663344 31 H 6.848086 7.011951 8.342441 9.506385 10.755410 32 H 6.407380 6.847098 8.233682 9.237459 10.559122 33 H 6.407380 6.847098 8.233682 9.237459 10.559122 16 17 18 19 20 16 C 0.000000 17 C 1.398879 0.000000 18 C 2.432003 1.393042 0.000000 19 H 3.416417 2.158555 1.086096 0.000000 20 H 2.153565 1.087483 2.146427 2.478168 0.000000 21 C 1.510163 2.539512 3.822858 4.696757 2.746113 22 H 2.164293 2.647311 4.037972 4.722164 2.395938 23 H 2.167135 3.268220 4.467010 5.367300 3.511741 24 H 2.167135 3.268220 4.467010 5.367300 3.511741 25 H 2.156933 3.387609 3.860281 4.946323 4.293510 26 H 3.410031 3.868706 3.404916 4.301112 4.956183 27 H 5.061284 5.044194 4.046704 4.537915 6.064755 28 H 7.412207 7.344524 6.235947 6.520368 8.329405 29 H 9.685151 9.419886 8.171446 8.202872 10.316604 30 H 10.372493 9.779937 8.410412 8.118352 10.499684 31 H 11.022960 10.031474 8.669253 7.959553 10.420972 32 H 11.018097 10.184629 8.799289 8.254480 10.718446 33 H 11.018097 10.184629 8.799289 8.254480 10.718446 21 22 23 24 25 21 C 0.000000 22 H 1.094418 0.000000 23 H 1.097356 1.769770 0.000000 24 H 1.097356 1.769770 1.763594 0.000000 25 H 2.732189 3.793442 2.793907 2.793907 0.000000 26 H 4.670243 5.546254 4.906299 4.906299 2.440538 27 H 6.479006 7.219400 6.789868 6.789868 4.489321 28 H 8.818843 9.570825 9.089341 9.089341 6.674962 29 H 11.141128 11.813578 11.451978 11.451978 9.128544 30 H 11.880910 12.366021 12.301753 12.301753 10.310079 31 H 12.480297 12.662839 13.032138 13.032138 11.646840 32 H 12.510516 12.822901 13.070299 12.949010 11.353826 33 H 12.510516 12.822901 12.949010 13.070299 11.353826 26 27 28 29 30 26 H 0.000000 27 H 2.056900 0.000000 28 H 4.254938 2.351428 0.000000 29 H 6.692390 4.688981 2.487085 0.000000 30 H 7.916941 5.875333 4.292674 2.469336 0.000000 31 H 9.549425 7.781044 7.104772 5.975104 3.615467 32 H 9.107431 7.196357 6.127926 4.681419 2.329694 33 H 9.107431 7.196357 6.127926 4.681419 2.329694 31 32 33 31 H 0.000000 32 H 1.786068 0.000000 33 H 1.786068 1.789458 0.000000 Stoichiometry C15H15NO2 Framework group CS[SG(C15H11NO2),X(H4)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066399 -5.359230 0.000000 2 8 0 1.867886 -3.956959 0.000000 3 6 0 0.586178 -3.494707 0.000000 4 6 0 -0.556122 -4.288604 -0.000000 5 6 0 -1.838036 -3.707935 -0.000000 6 6 0 -1.972660 -2.334359 -0.000000 7 6 0 -0.830972 -1.499562 -0.000000 8 6 0 0.461169 -2.080399 0.000000 9 8 0 1.582837 -1.349289 0.000000 10 1 0 1.296113 -0.390969 0.000000 11 6 0 -1.001880 -0.059724 -0.000000 12 7 0 -0.000000 0.758357 -0.000000 13 6 0 -0.139733 2.160036 -0.000000 14 6 0 -1.360455 2.862079 -0.000000 15 6 0 -1.373551 4.251577 -0.000000 16 6 0 -0.184919 4.999750 -0.000000 17 6 0 1.024557 4.296876 0.000000 18 6 0 1.049049 2.904049 0.000000 19 1 0 1.993709 2.368118 0.000000 20 1 0 1.963158 4.846098 0.000000 21 6 0 -0.221873 6.509461 -0.000000 22 1 0 0.787054 6.933512 0.000000 23 1 0 -0.746977 6.897907 -0.881797 24 1 0 -0.746977 6.897907 0.881797 25 1 0 -2.329697 4.771091 -0.000000 26 1 0 -2.307240 2.330656 -0.000000 27 1 0 -2.040957 0.291065 -0.000000 28 1 0 -2.957804 -1.874254 -0.000000 29 1 0 -2.714007 -4.349360 -0.000000 30 1 0 -0.464999 -5.368961 -0.000000 31 1 0 3.147819 -5.507319 0.000000 32 1 0 1.636058 -5.829930 0.894729 33 1 0 1.636058 -5.829930 -0.894729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3290200 0.1586529 0.1419867 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8390498861 Hartrees. NAtoms= 33 NActive= 33 NUniq= 31 SFac= 1.13D+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= 300 RedAO= T EigKep= 3.67D-04 NBF= 224 76 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 224 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93692/Gau-90782.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") 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') 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) = -785.817056897 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 96. 96 vectors produced by pass 0 Test12= 1.57D-14 1.04D-09 XBig12= 5.30D+02 1.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.57D-14 1.04D-09 XBig12= 5.41D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 1.57D-14 1.04D-09 XBig12= 5.42D-01 1.34D-01. 96 vectors produced by pass 3 Test12= 1.57D-14 1.04D-09 XBig12= 1.75D-03 4.91D-03. 96 vectors produced by pass 4 Test12= 1.57D-14 1.04D-09 XBig12= 2.09D-06 1.33D-04. 78 vectors produced by pass 5 Test12= 1.57D-14 1.04D-09 XBig12= 1.67D-09 4.03D-06. 11 vectors produced by pass 6 Test12= 1.57D-14 1.04D-09 XBig12= 1.46D-12 1.10D-07. 2 vectors produced by pass 7 Test12= 1.57D-14 1.04D-09 XBig12= 1.20D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.77D-15 Solved reduced A of dimension 571 with 96 vectors. Isotropic polarizability for W= 0.000000 202.15 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17299 -19.15452 -14.34250 -10.25003 -10.24264 Alpha occ. eigenvalues -- -10.24182 -10.23768 -10.22300 -10.19945 -10.19508 Alpha occ. eigenvalues -- -10.19332 -10.19120 -10.19111 -10.18891 -10.18889 Alpha occ. eigenvalues -- -10.18801 -10.18647 -10.18450 -1.06551 -1.04008 Alpha occ. eigenvalues -- -0.93609 -0.85436 -0.84385 -0.77995 -0.75447 Alpha occ. eigenvalues -- -0.74718 -0.74370 -0.69543 -0.68982 -0.64450 Alpha occ. eigenvalues -- -0.61694 -0.59806 -0.58930 -0.57388 -0.53727 Alpha occ. eigenvalues -- -0.52333 -0.50672 -0.48116 -0.47276 -0.46596 Alpha occ. eigenvalues -- -0.46003 -0.45571 -0.44384 -0.42581 -0.42208 Alpha occ. eigenvalues -- -0.42152 -0.41713 -0.41309 -0.39435 -0.38714 Alpha occ. eigenvalues -- -0.38595 -0.37331 -0.35646 -0.35265 -0.34082 Alpha occ. eigenvalues -- -0.33948 -0.33378 -0.32528 -0.31175 -0.26517 Alpha occ. eigenvalues -- -0.25595 -0.25244 -0.21466 -0.19790 Alpha virt. eigenvalues -- -0.06028 -0.00246 0.01647 0.01926 0.06286 Alpha virt. eigenvalues -- 0.08992 0.09324 0.10331 0.10983 0.12257 Alpha virt. eigenvalues -- 0.12977 0.15043 0.15104 0.15282 0.15779 Alpha virt. eigenvalues -- 0.16823 0.16844 0.17978 0.18723 0.18935 Alpha virt. eigenvalues -- 0.19784 0.20164 0.22512 0.23126 0.23481 Alpha virt. eigenvalues -- 0.25541 0.27195 0.30652 0.31207 0.32389 Alpha virt. eigenvalues -- 0.33413 0.34285 0.34862 0.36473 0.38688 Alpha virt. eigenvalues -- 0.40706 0.43812 0.47722 0.50254 0.50326 Alpha virt. eigenvalues -- 0.51428 0.51598 0.51712 0.52952 0.53214 Alpha virt. eigenvalues -- 0.53726 0.55064 0.55503 0.55585 0.57436 Alpha virt. eigenvalues -- 0.57449 0.57839 0.58838 0.59641 0.59839 Alpha virt. eigenvalues -- 0.60530 0.60575 0.60835 0.61408 0.62294 Alpha virt. eigenvalues -- 0.62955 0.63044 0.65011 0.66487 0.67011 Alpha virt. eigenvalues -- 0.68176 0.68180 0.69650 0.70690 0.71119 Alpha virt. eigenvalues -- 0.73528 0.74262 0.75016 0.78320 0.78666 Alpha virt. eigenvalues -- 0.80620 0.82264 0.83035 0.83948 0.84473 Alpha virt. eigenvalues -- 0.85250 0.85497 0.86164 0.87272 0.87781 Alpha virt. eigenvalues -- 0.88350 0.88932 0.90154 0.91183 0.91973 Alpha virt. eigenvalues -- 0.92622 0.93819 0.95492 0.97217 0.98423 Alpha virt. eigenvalues -- 0.98588 1.00334 1.01589 1.02985 1.04184 Alpha virt. eigenvalues -- 1.05519 1.06885 1.08463 1.08968 1.11239 Alpha virt. eigenvalues -- 1.12205 1.13955 1.16578 1.18687 1.19937 Alpha virt. eigenvalues -- 1.20722 1.21463 1.23451 1.25036 1.26382 Alpha virt. eigenvalues -- 1.30344 1.31638 1.31842 1.32208 1.34267 Alpha virt. eigenvalues -- 1.36785 1.37323 1.39092 1.41415 1.41717 Alpha virt. eigenvalues -- 1.42893 1.45295 1.46895 1.47223 1.47447 Alpha virt. eigenvalues -- 1.47824 1.50092 1.51378 1.52428 1.53431 Alpha virt. eigenvalues -- 1.55802 1.57239 1.67356 1.68997 1.74858 Alpha virt. eigenvalues -- 1.75743 1.76298 1.77960 1.79333 1.80826 Alpha virt. eigenvalues -- 1.81568 1.82387 1.82500 1.84887 1.85128 Alpha virt. eigenvalues -- 1.87375 1.90143 1.91038 1.91644 1.92414 Alpha virt. eigenvalues -- 1.93599 1.95052 1.97886 1.97998 1.98386 Alpha virt. eigenvalues -- 2.00144 2.03124 2.04522 2.05699 2.06826 Alpha virt. eigenvalues -- 2.10352 2.11514 2.12725 2.13378 2.14388 Alpha virt. eigenvalues -- 2.16028 2.17424 2.21175 2.23590 2.23638 Alpha virt. eigenvalues -- 2.24849 2.28722 2.29324 2.29849 2.31145 Alpha virt. eigenvalues -- 2.31349 2.32600 2.33321 2.34271 2.36682 Alpha virt. eigenvalues -- 2.37435 2.38421 2.42222 2.47294 2.48370 Alpha virt. eigenvalues -- 2.51986 2.54755 2.55282 2.57353 2.61215 Alpha virt. eigenvalues -- 2.61519 2.61818 2.65803 2.66143 2.68280 Alpha virt. eigenvalues -- 2.69846 2.71079 2.74551 2.76979 2.80425 Alpha virt. eigenvalues -- 2.83185 2.84673 2.85246 2.90183 2.91510 Alpha virt. eigenvalues -- 2.96688 2.97119 3.04416 3.12020 3.24297 Alpha virt. eigenvalues -- 3.30081 3.42799 3.45947 3.97659 4.08477 Alpha virt. eigenvalues -- 4.09178 4.10031 4.11590 4.14857 4.15217 Alpha virt. eigenvalues -- 4.20800 4.23077 4.25394 4.29325 4.33201 Alpha virt. eigenvalues -- 4.35173 4.42342 4.46855 4.59909 4.74159 Alpha virt. eigenvalues -- 5.01122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890917 0.250922 -0.043164 -0.007235 0.000258 -0.000000 2 O 0.250922 8.188751 0.282424 -0.068686 0.003335 0.000290 3 C -0.043164 0.282424 4.677108 0.503466 -0.001952 -0.038947 4 C -0.007235 -0.068686 0.503466 5.096953 0.490394 -0.042064 5 C 0.000258 0.003335 -0.001952 0.490394 4.880166 0.540580 6 C -0.000000 0.000290 -0.038947 -0.042064 0.540580 5.011499 7 C -0.000117 0.003101 -0.058999 -0.028925 -0.013302 0.485442 8 C 0.005699 -0.053479 0.432195 -0.077190 -0.037638 -0.029574 9 O -0.000046 -0.000409 -0.064178 0.003724 -0.000042 0.004387 10 H 0.000006 0.000028 0.003551 -0.000198 0.000014 0.000098 11 C 0.000002 -0.000056 0.006468 0.000692 0.006117 -0.051092 12 N -0.000000 0.000000 -0.000102 -0.000002 -0.000146 0.004610 13 C -0.000000 -0.000000 0.000010 0.000000 0.000002 -0.000081 14 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000003 19 H -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 27 H -0.000000 0.000000 -0.000265 0.000027 0.000221 -0.005775 28 H -0.000000 0.000002 0.000256 0.005239 -0.041378 0.353424 29 H -0.000009 -0.000045 0.003100 -0.039042 0.358363 -0.036822 30 H 0.006574 -0.007858 -0.046342 0.353663 -0.038286 0.004854 31 H 0.387648 -0.033892 0.003388 0.000077 -0.000002 0.000000 32 H 0.361504 -0.035380 -0.005664 0.006084 -0.000087 -0.000010 33 H 0.361504 -0.035380 -0.005664 0.006084 -0.000087 -0.000010 7 8 9 10 11 12 1 C -0.000117 0.005699 -0.000046 0.000006 0.000002 -0.000000 2 O 0.003101 -0.053479 -0.000409 0.000028 -0.000056 0.000000 3 C -0.058999 0.432195 -0.064178 0.003551 0.006468 -0.000102 4 C -0.028925 -0.077190 0.003724 -0.000198 0.000692 -0.000002 5 C -0.013302 -0.037638 -0.000042 0.000014 0.006117 -0.000146 6 C 0.485442 -0.029574 0.004387 0.000098 -0.051092 0.004610 7 C 4.912098 0.439806 -0.060141 -0.014744 0.382085 -0.039488 8 C 0.439806 4.791645 0.336747 -0.021512 -0.049918 -0.005448 9 O -0.060141 0.336747 8.281332 0.197557 -0.008354 -0.047827 10 H -0.014744 -0.021512 0.197557 0.300809 -0.010363 0.102396 11 C 0.382085 -0.049918 -0.008354 -0.010363 4.935200 0.404161 12 N -0.039488 -0.005448 -0.047827 0.102396 0.404161 7.057360 13 C 0.003657 0.000877 -0.000154 -0.001339 -0.043235 0.314054 14 C 0.000771 -0.000013 -0.000039 0.000687 -0.010077 -0.065566 15 C -0.000001 -0.000000 0.000000 -0.000011 0.000400 0.005737 16 C 0.000000 0.000000 0.000000 0.000001 0.000010 0.000322 17 C 0.000003 -0.000000 -0.000001 0.000046 -0.000224 0.005002 18 C -0.000327 0.000004 0.000189 -0.001659 0.005169 -0.058886 19 H -0.000021 -0.000017 -0.000205 0.002672 -0.000017 -0.002538 20 H -0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000112 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000115 26 H 0.000140 0.000001 -0.000001 -0.000007 0.001637 -0.009895 27 H -0.062572 0.004960 -0.000398 0.001822 0.337398 -0.053887 28 H -0.045644 0.004349 -0.000048 0.000004 -0.008501 0.000172 29 H 0.003437 0.000780 0.000002 0.000000 -0.000176 0.000001 30 H 0.000456 0.004097 -0.000053 0.000004 0.000001 -0.000000 31 H 0.000004 0.000119 -0.000001 -0.000000 -0.000000 0.000000 32 H 0.000000 -0.000513 -0.000006 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000513 -0.000006 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 C 0.000010 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C -0.000081 -0.000012 -0.000000 -0.000000 -0.000000 0.000003 7 C 0.003657 0.000771 -0.000001 0.000000 0.000003 -0.000327 8 C 0.000877 -0.000013 -0.000000 0.000000 -0.000000 0.000004 9 O -0.000154 -0.000039 0.000000 0.000000 -0.000001 0.000189 10 H -0.001339 0.000687 -0.000011 0.000001 0.000046 -0.001659 11 C -0.043235 -0.010077 0.000400 0.000010 -0.000224 0.005169 12 N 0.314054 -0.065566 0.005737 0.000322 0.005002 -0.058886 13 C 4.533181 0.490099 -0.004267 -0.028403 -0.016460 0.533781 14 C 0.490099 5.064656 0.493016 -0.024001 -0.046426 -0.076623 15 C -0.004267 0.493016 4.984962 0.534987 -0.023719 -0.046961 16 C -0.028403 -0.024001 0.534987 4.611856 0.561456 -0.028746 17 C -0.016460 -0.046426 -0.023719 0.561456 4.956756 0.491232 18 C 0.533781 -0.076623 -0.046961 -0.028746 0.491232 5.024571 19 H -0.036439 0.007092 0.000366 0.003885 -0.039922 0.343997 20 H 0.003645 0.000370 0.006557 -0.041220 0.352466 -0.042598 21 C 0.000237 0.006995 -0.069691 0.352456 -0.055624 0.007595 22 H 0.000002 -0.000159 0.003601 -0.029120 -0.002553 0.000157 23 H 0.000032 -0.000044 -0.002690 -0.026784 0.000627 -0.000193 24 H 0.000032 -0.000044 -0.002690 -0.026784 0.000627 -0.000193 25 H 0.003077 -0.040263 0.355114 -0.047802 0.005817 0.000623 26 H -0.041497 0.347273 -0.040929 0.003401 0.000675 0.005035 27 H -0.012265 0.006752 -0.000364 -0.000006 0.000015 0.000062 28 H -0.000007 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 C -0.000021 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 C -0.000017 0.000000 0.000000 -0.000000 0.000000 0.000000 9 O -0.000205 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.002672 -0.000002 -0.000000 0.000000 0.000000 0.000000 11 C -0.000017 0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 N -0.002538 -0.000112 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.036439 0.003645 0.000237 0.000002 0.000032 0.000032 14 C 0.007092 0.000370 0.006995 -0.000159 -0.000044 -0.000044 15 C 0.000366 0.006557 -0.069691 0.003601 -0.002690 -0.002690 16 C 0.003885 -0.041220 0.352456 -0.029120 -0.026784 -0.026784 17 C -0.039922 0.352466 -0.055624 -0.002553 0.000627 0.000627 18 C 0.343997 -0.042598 0.007595 0.000157 -0.000193 -0.000193 19 H 0.586481 -0.005723 -0.000164 -0.000009 0.000003 0.000003 20 H -0.005723 0.603036 -0.010552 0.006946 0.000110 0.000110 21 C -0.000164 -0.010552 5.217211 0.365164 0.363264 0.363264 22 H -0.000009 0.006946 0.365164 0.553939 -0.027628 -0.027628 23 H 0.000003 0.000110 0.363264 -0.027628 0.560352 -0.033026 24 H 0.000003 0.000110 0.363264 -0.027628 -0.033026 0.560352 25 H 0.000019 -0.000195 -0.008018 0.000010 0.002055 0.002055 26 H -0.000174 0.000018 -0.000178 0.000003 -0.000002 -0.000002 27 H 0.000045 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 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000009 0.006574 2 O -0.000000 0.000000 0.000000 0.000002 -0.000045 -0.007858 3 C -0.000000 -0.000000 -0.000265 0.000256 0.003100 -0.046342 4 C 0.000000 0.000000 0.000027 0.005239 -0.039042 0.353663 5 C 0.000000 -0.000000 0.000221 -0.041378 0.358363 -0.038286 6 C 0.000000 -0.000010 -0.005775 0.353424 -0.036822 0.004854 7 C -0.000000 0.000140 -0.062572 -0.045644 0.003437 0.000456 8 C 0.000000 0.000001 0.004960 0.004349 0.000780 0.004097 9 O -0.000000 -0.000001 -0.000398 -0.000048 0.000002 -0.000053 10 H 0.000000 -0.000007 0.001822 0.000004 0.000000 0.000004 11 C -0.000001 0.001637 0.337398 -0.008501 -0.000176 0.000001 12 N -0.000115 -0.009895 -0.053887 0.000172 0.000001 -0.000000 13 C 0.003077 -0.041497 -0.012265 -0.000007 -0.000000 -0.000000 14 C -0.040263 0.347273 0.006752 0.000000 -0.000000 0.000000 15 C 0.355114 -0.040929 -0.000364 -0.000000 -0.000000 0.000000 16 C -0.047802 0.003401 -0.000006 0.000000 -0.000000 -0.000000 17 C 0.005817 0.000675 0.000015 0.000000 -0.000000 -0.000000 18 C 0.000623 0.005035 0.000062 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000174 0.000045 0.000000 0.000000 0.000000 20 H -0.000195 0.000018 0.000000 -0.000000 0.000000 -0.000000 21 C -0.008018 -0.000178 0.000000 0.000000 0.000000 -0.000000 22 H 0.000010 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.002055 -0.000002 0.000000 -0.000000 0.000000 -0.000000 24 H 0.002055 -0.000002 0.000000 -0.000000 0.000000 -0.000000 25 H 0.607831 -0.005569 0.000027 0.000000 0.000000 -0.000000 26 H -0.005569 0.598986 0.008311 0.000000 0.000000 -0.000000 27 H 0.000027 0.008311 0.629633 0.008532 -0.000001 -0.000000 28 H 0.000000 0.000000 0.008532 0.604347 -0.005176 -0.000189 29 H 0.000000 0.000000 -0.000001 -0.005176 0.593753 -0.005423 30 H -0.000000 -0.000000 -0.000000 -0.000189 -0.005423 0.590657 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001558 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001558 31 32 33 1 C 0.387648 0.361504 0.361504 2 O -0.033892 -0.035380 -0.035380 3 C 0.003388 -0.005664 -0.005664 4 C 0.000077 0.006084 0.006084 5 C -0.000002 -0.000087 -0.000087 6 C 0.000000 -0.000010 -0.000010 7 C 0.000004 0.000000 0.000000 8 C 0.000119 -0.000513 -0.000513 9 O -0.000001 -0.000006 -0.000006 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 16 C 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 21 C 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000004 0.000004 30 H -0.000092 0.001558 0.001558 31 H 0.534010 -0.031708 -0.031708 32 H -0.031708 0.605769 -0.050891 33 H -0.031708 -0.050891 0.605769 Mulliken charges: 1 1 C -0.214465 2 O -0.493666 3 C 0.353313 4 C -0.203063 5 C -0.146530 6 C -0.200791 7 C 0.093279 8 C 0.254532 9 O -0.642030 10 H 0.440140 11 C 0.102671 12 N -0.609801 13 C 0.301459 14 C -0.154443 15 C -0.193417 16 C 0.184493 17 C -0.189790 18 C -0.156234 19 H 0.140669 20 H 0.127141 21 C -0.531959 22 H 0.157275 23 H 0.163923 24 H 0.163923 25 H 0.125333 26 H 0.132785 27 H 0.137727 28 H 0.124618 29 H 0.127250 30 H 0.134820 31 H 0.172157 32 H 0.149340 33 H 0.149340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256372 2 O -0.493666 3 C 0.353313 4 C -0.068242 5 C -0.019280 6 C -0.076173 7 C 0.093279 8 C 0.254532 9 O -0.201889 11 C 0.240398 12 N -0.609801 13 C 0.301459 14 C -0.021658 15 C -0.068084 16 C 0.184493 17 C -0.062649 18 C -0.015565 21 C -0.046837 APT charges: 1 1 C 0.625685 2 O -0.921600 3 C 0.590818 4 C -0.075701 5 C -0.190253 6 C 0.095220 7 C -0.426309 8 C 0.318931 9 O -0.630651 10 H 0.394699 11 C 0.695637 12 N -0.589887 13 C 0.309115 14 C -0.077330 15 C -0.089332 16 C 0.085256 17 C -0.024976 18 C -0.070208 19 H 0.040219 20 H 0.004672 21 C 0.093381 22 H -0.020106 23 H -0.048856 24 H -0.048856 25 H 0.000379 26 H 0.035497 27 H -0.006183 28 H 0.028784 29 H 0.006757 30 H 0.034931 31 H -0.015068 32 H -0.062332 33 H -0.062332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.485952 2 O -0.921600 3 C 0.590818 4 C -0.040770 5 C -0.183496 6 C 0.124004 7 C -0.426309 8 C 0.318931 9 O -0.235952 11 C 0.689454 12 N -0.589887 13 C 0.309115 14 C -0.041833 15 C -0.088953 16 C 0.085256 17 C -0.020305 18 C -0.029988 21 C -0.024436 Electronic spatial extent (au): = 7300.1266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9406 Y= 0.1141 Z= -0.0000 Tot= 1.9440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5301 YY= -75.0697 ZZ= -108.9851 XY= -1.5424 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3351 YY= 19.1252 ZZ= -14.7901 XY= -1.5424 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6316 YYY= -71.8039 ZZZ= -0.0000 XYY= 28.2549 XXY= -1.8587 XXZ= 0.0000 XZZ= 8.7377 YZZ= -8.9875 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.2186 YYYY= -7338.6063 ZZZZ= -121.1094 XXXY= 255.5553 XXXZ= 0.0000 YYYX= 58.0910 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1471.8975 XXZZ= -225.3834 YYZZ= -1514.7218 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 74.5592 N-N= 1.184839049886D+03 E-N=-4.196161778156D+03 KE= 7.784081211878D+02 Symmetry A' KE= 7.496669843205D+02 Symmetry A" KE= 2.874113686728D+01 Exact polarizability: 180.199 -1.787 357.263 0.000 -0.000 68.982 Approx polarizability: 329.020 16.683 472.333 0.000 -0.000 105.768 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -42.2371 -23.1463 -0.4270 -0.0003 0.0008 0.0010 Low frequencies --- 1.4468 2.8252 38.5869 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.2585909 20.7393381 71.7757886 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 -- -42.2333 -23.1449 38.5867 Red. masses -- 3.6941 1.0367 4.3386 Frc consts -- 0.0039 0.0003 0.0038 IR Inten -- 0.4202 0.0814 2.0450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.23 2 8 0.00 0.00 0.08 -0.00 0.00 -0.01 0.00 0.00 0.03 3 6 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.02 4 6 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.11 5 6 0.00 -0.00 -0.11 -0.00 -0.00 0.01 -0.00 -0.00 0.09 6 6 -0.00 -0.00 -0.12 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 7 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 8 6 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.10 9 8 -0.00 0.00 0.10 -0.00 0.00 -0.01 -0.00 0.00 -0.19 10 1 -0.00 0.00 0.10 -0.00 0.00 -0.01 -0.00 0.00 -0.22 11 6 -0.00 -0.00 -0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.13 12 7 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.18 13 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 14 6 -0.00 0.00 0.24 0.00 0.00 0.00 -0.00 0.00 -0.04 15 6 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 0.07 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.11 17 6 0.00 -0.00 -0.20 0.00 -0.00 0.02 0.00 -0.00 0.01 18 6 -0.00 -0.00 -0.18 -0.00 -0.00 0.01 -0.00 -0.00 -0.11 19 1 -0.00 -0.00 -0.33 -0.00 -0.00 0.02 -0.00 -0.00 -0.17 20 1 0.00 -0.00 -0.36 0.00 -0.00 0.03 0.00 -0.00 0.03 21 6 0.00 -0.00 -0.04 0.00 -0.00 -0.03 0.00 -0.00 0.25 22 1 0.00 -0.00 0.02 0.00 0.00 0.52 0.00 -0.00 0.36 23 1 0.06 -0.02 -0.08 0.50 -0.02 -0.34 0.06 0.08 0.25 24 1 -0.06 0.02 -0.08 -0.50 0.02 -0.34 -0.06 -0.08 0.25 25 1 0.00 0.00 0.40 -0.00 -0.00 0.02 0.00 0.00 0.14 26 1 -0.00 0.00 0.46 -0.00 0.00 0.00 -0.00 0.00 -0.06 27 1 -0.00 -0.00 -0.21 -0.00 0.00 0.02 -0.00 -0.00 -0.07 28 1 -0.00 -0.00 -0.18 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 29 1 0.00 -0.00 -0.16 -0.00 -0.00 0.02 0.00 -0.00 0.16 30 1 0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.19 31 1 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.25 32 1 -0.04 -0.02 0.03 0.01 0.00 -0.01 -0.00 0.13 0.30 33 1 0.04 0.02 0.03 -0.01 -0.00 -0.01 0.00 -0.13 0.30 4 5 6 A' A" A" Frequencies -- 64.3827 77.9202 116.3297 Red. masses -- 4.7339 3.6072 4.2218 Frc consts -- 0.0116 0.0129 0.0337 IR Inten -- 0.5975 2.8075 1.1666 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.16 0.00 -0.00 -0.00 0.27 0.00 0.00 0.11 2 8 0.05 0.14 -0.00 -0.00 -0.00 -0.14 -0.00 0.00 -0.13 3 6 0.02 0.05 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.07 4 6 0.07 -0.02 -0.00 -0.00 0.00 -0.10 -0.00 -0.00 -0.19 5 6 0.03 -0.10 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.09 6 6 -0.05 -0.10 0.00 0.00 0.00 0.01 -0.00 -0.00 0.10 7 6 -0.10 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.16 8 6 -0.07 0.04 -0.00 0.00 -0.00 -0.10 -0.00 -0.00 0.09 9 8 -0.11 0.09 -0.00 0.00 -0.00 -0.14 0.00 -0.00 0.17 10 1 -0.17 0.08 -0.00 0.00 -0.00 -0.07 0.00 -0.00 0.11 11 6 -0.16 -0.04 0.00 0.00 0.00 0.08 -0.00 -0.00 0.18 12 7 -0.16 -0.03 0.00 0.00 0.00 0.09 -0.00 0.00 -0.02 13 6 -0.09 -0.03 0.00 0.00 0.00 0.11 -0.00 0.00 -0.10 14 6 -0.05 0.05 0.00 0.00 -0.00 0.10 -0.00 0.00 -0.11 15 6 0.06 0.05 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.06 16 6 0.11 -0.03 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.02 17 6 0.06 -0.12 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.11 18 6 -0.04 -0.12 0.00 0.00 0.00 0.10 -0.00 -0.00 -0.16 19 1 -0.08 -0.18 0.00 0.00 0.00 0.13 -0.00 -0.00 -0.20 20 1 0.10 -0.18 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.12 21 6 0.23 -0.03 -0.00 -0.00 0.00 -0.15 0.00 0.00 0.17 22 1 0.26 -0.11 -0.00 -0.00 0.00 -0.26 0.00 -0.00 0.32 23 1 0.26 0.01 -0.00 -0.06 -0.08 -0.15 0.08 0.12 0.18 24 1 0.26 0.01 0.00 0.06 0.08 -0.15 -0.08 -0.12 0.18 25 1 0.09 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 26 1 -0.08 0.11 0.00 0.00 -0.00 0.12 -0.00 0.00 -0.13 27 1 -0.17 -0.05 0.00 0.00 0.00 0.13 -0.00 0.00 0.31 28 1 -0.08 -0.17 0.00 0.00 0.00 0.07 -0.00 -0.00 0.17 29 1 0.07 -0.15 0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.16 30 1 0.13 -0.02 -0.00 -0.00 0.00 -0.12 -0.00 -0.00 -0.35 31 1 0.17 0.24 0.00 -0.00 -0.00 0.38 0.00 0.00 0.23 32 1 0.20 0.13 -0.00 -0.06 0.26 0.38 -0.09 0.15 0.14 33 1 0.20 0.13 0.00 0.06 -0.26 0.38 0.09 -0.15 0.14 7 8 9 A" A' A" Frequencies -- 153.8196 178.1622 209.5757 Red. masses -- 3.8947 5.1201 4.4619 Frc consts -- 0.0543 0.0958 0.1155 IR Inten -- 0.0600 0.2286 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.10 0.20 -0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.28 -0.05 0.17 0.00 0.00 -0.00 0.02 3 6 0.00 -0.00 0.04 -0.08 0.06 0.00 0.00 0.00 0.01 4 6 0.00 -0.00 -0.11 -0.07 0.05 -0.00 0.00 0.00 0.06 5 6 0.00 -0.00 -0.14 -0.08 0.06 -0.00 0.00 0.00 -0.01 6 6 0.00 -0.00 0.04 -0.08 0.06 0.00 0.00 0.00 -0.06 7 6 0.00 -0.00 0.08 -0.07 0.04 0.00 0.00 0.00 -0.02 8 6 0.00 -0.00 -0.05 -0.08 0.05 -0.00 0.00 0.00 -0.05 9 8 0.00 -0.00 -0.22 -0.07 0.02 -0.00 0.00 0.00 -0.13 10 1 0.00 -0.00 -0.24 -0.06 0.03 -0.00 -0.00 0.00 0.09 11 6 -0.00 -0.00 0.21 0.03 0.03 0.00 -0.00 -0.00 -0.01 12 7 -0.00 0.00 -0.04 0.12 -0.07 0.00 -0.00 -0.00 0.35 13 6 -0.00 0.00 0.00 0.17 -0.08 -0.00 -0.00 -0.00 0.13 14 6 -0.00 0.00 0.00 0.13 -0.16 -0.00 -0.00 -0.00 -0.02 15 6 -0.00 0.00 0.01 0.04 -0.18 -0.00 -0.00 -0.00 -0.18 16 6 -0.00 0.00 0.00 0.00 -0.12 -0.00 0.00 -0.00 -0.15 17 6 -0.00 0.00 -0.02 0.05 -0.04 -0.00 -0.00 -0.00 -0.18 18 6 -0.00 0.00 -0.03 0.14 -0.04 -0.00 -0.00 -0.00 -0.01 19 1 -0.00 -0.00 -0.05 0.17 0.01 -0.00 -0.00 -0.00 0.04 20 1 -0.00 -0.00 -0.04 0.01 0.03 -0.00 0.00 -0.00 -0.21 21 6 0.00 0.00 -0.00 -0.17 -0.13 0.00 0.00 -0.00 0.19 22 1 0.00 -0.00 -0.01 -0.22 0.00 -0.00 0.00 -0.00 0.43 23 1 -0.00 -0.00 -0.01 -0.22 -0.20 0.00 0.10 0.24 0.24 24 1 0.00 0.00 -0.01 -0.22 -0.20 -0.00 -0.10 -0.24 0.24 25 1 -0.00 0.00 0.01 0.02 -0.23 -0.00 0.00 0.00 -0.21 26 1 -0.00 0.00 -0.03 0.16 -0.21 0.00 -0.00 -0.00 0.06 27 1 -0.00 -0.00 0.51 0.07 0.12 0.00 -0.00 -0.00 -0.36 28 1 0.00 -0.00 0.10 -0.08 0.06 0.00 0.00 0.00 -0.09 29 1 0.00 -0.00 -0.25 -0.07 0.05 -0.00 0.00 -0.00 -0.00 30 1 0.00 -0.00 -0.17 -0.06 0.05 -0.00 0.00 0.00 0.14 31 1 -0.00 -0.00 0.19 0.12 0.32 0.00 -0.00 -0.00 -0.08 32 1 -0.21 -0.23 -0.25 0.16 0.15 -0.00 0.07 -0.01 0.02 33 1 0.21 0.23 -0.25 0.16 0.15 0.00 -0.07 0.01 0.02 10 11 12 A' A" A' Frequencies -- 227.9210 240.8831 281.3290 Red. masses -- 4.6171 1.4148 3.9911 Frc consts -- 0.1413 0.0484 0.1861 IR Inten -- 2.8128 0.2922 3.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.05 -0.00 -0.00 -0.00 -0.00 0.13 0.06 -0.00 2 8 -0.04 -0.00 0.00 0.00 -0.00 0.02 -0.04 0.03 -0.00 3 6 -0.09 -0.14 -0.00 0.00 0.00 -0.04 -0.05 -0.01 0.00 4 6 -0.08 -0.14 -0.00 0.00 0.00 -0.07 -0.10 0.06 0.00 5 6 -0.07 -0.08 0.00 0.00 0.00 0.07 -0.07 0.15 -0.00 6 6 -0.05 -0.06 0.00 0.00 0.00 0.10 0.03 0.15 -0.00 7 6 -0.04 -0.05 -0.00 0.00 0.00 -0.01 0.09 0.05 -0.00 8 6 -0.09 -0.13 -0.00 0.00 0.00 -0.01 0.05 -0.01 -0.00 9 8 -0.05 -0.20 -0.00 0.00 0.00 0.01 0.13 -0.12 0.00 10 1 0.04 -0.19 0.00 0.00 0.00 0.07 0.22 -0.11 -0.00 11 6 0.03 0.00 -0.00 0.00 -0.00 -0.11 0.07 0.01 0.00 12 7 0.03 0.02 0.00 0.00 -0.00 0.03 0.04 0.01 -0.00 13 6 0.04 0.06 0.00 -0.00 -0.00 -0.00 -0.10 -0.02 0.00 14 6 0.05 0.09 0.00 -0.00 -0.00 0.00 -0.12 -0.04 0.00 15 6 0.03 0.10 -0.00 -0.00 -0.00 -0.01 -0.11 -0.03 -0.00 16 6 0.01 0.13 -0.00 -0.00 -0.00 -0.01 -0.07 -0.07 -0.00 17 6 0.00 0.12 -0.00 -0.00 -0.00 0.01 -0.09 -0.08 -0.00 18 6 0.02 0.11 0.00 -0.00 -0.00 0.01 -0.10 -0.05 0.00 19 1 0.04 0.14 0.00 -0.00 -0.00 0.02 -0.12 -0.09 -0.00 20 1 0.01 0.12 -0.00 -0.00 -0.00 0.02 -0.09 -0.08 -0.00 21 6 -0.03 0.14 0.00 0.00 -0.00 0.00 0.18 -0.08 0.00 22 1 -0.04 0.17 0.00 0.00 -0.00 0.01 0.27 -0.30 0.00 23 1 -0.04 0.13 -0.00 0.00 0.01 0.00 0.27 0.04 -0.00 24 1 -0.04 0.13 0.00 -0.00 -0.01 0.00 0.27 0.04 0.00 25 1 0.01 0.07 -0.00 -0.00 -0.00 0.00 -0.10 -0.02 -0.00 26 1 0.04 0.09 0.00 -0.00 -0.00 0.03 -0.12 -0.05 -0.00 27 1 0.04 0.01 -0.00 0.00 -0.00 -0.31 0.07 -0.00 0.00 28 1 -0.05 -0.07 0.00 0.00 0.00 0.18 0.07 0.24 -0.00 29 1 -0.09 -0.04 0.00 0.00 0.00 0.13 -0.12 0.21 -0.00 30 1 -0.09 -0.15 -0.00 0.00 0.00 -0.15 -0.16 0.05 0.00 31 1 0.31 0.30 0.00 -0.00 -0.00 0.52 0.16 0.21 0.00 32 1 0.38 -0.06 0.00 -0.43 -0.08 -0.26 0.20 0.00 0.00 33 1 0.38 -0.06 -0.00 0.43 0.08 -0.26 0.20 0.00 -0.00 13 14 15 A" A" A' Frequencies -- 294.3460 333.7208 353.6123 Red. masses -- 1.9449 4.1359 3.1027 Frc consts -- 0.0993 0.2714 0.2286 IR Inten -- 1.5142 0.3782 0.0596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.11 0.07 0.00 2 8 0.00 -0.00 -0.08 -0.00 0.00 -0.15 0.01 0.08 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.19 -0.00 0.01 0.00 4 6 0.00 -0.00 0.15 0.00 -0.00 0.12 0.05 -0.05 0.00 5 6 0.00 -0.00 0.03 0.00 -0.00 -0.14 0.03 -0.08 -0.00 6 6 -0.00 -0.00 -0.15 0.00 -0.00 -0.06 -0.02 -0.08 0.00 7 6 -0.00 -0.00 -0.07 0.00 -0.00 0.22 -0.04 -0.03 -0.00 8 6 -0.00 0.00 -0.04 -0.00 0.00 0.22 -0.05 -0.00 0.00 9 8 -0.00 0.00 0.05 0.00 -0.00 -0.16 -0.06 -0.01 0.00 10 1 -0.00 0.00 -0.04 0.00 -0.00 -0.06 -0.04 0.00 -0.00 11 6 -0.00 -0.00 0.14 0.00 -0.00 -0.06 0.06 -0.01 -0.00 12 7 -0.00 -0.00 -0.03 0.00 -0.00 0.09 0.11 -0.03 -0.00 13 6 0.00 0.00 0.03 0.00 0.00 -0.09 0.09 -0.02 0.00 14 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.05 -0.07 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.10 -0.05 -0.00 16 6 0.00 0.00 -0.02 0.00 0.00 0.10 -0.15 0.03 -0.00 17 6 0.00 0.00 -0.03 -0.00 0.00 0.05 -0.13 0.07 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.08 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.06 0.09 0.20 0.00 20 1 0.00 0.00 -0.05 0.00 -0.00 0.08 -0.17 0.15 0.00 21 6 -0.00 0.00 0.01 -0.00 0.00 -0.04 0.18 0.05 0.00 22 1 -0.00 0.00 0.03 -0.00 0.00 -0.13 0.32 -0.27 0.00 23 1 0.01 0.02 0.02 -0.03 -0.12 -0.08 0.31 0.22 -0.00 24 1 -0.01 -0.02 0.02 0.03 0.12 -0.08 0.31 0.22 0.00 25 1 0.00 -0.00 -0.03 -0.00 -0.00 0.10 -0.17 -0.17 -0.00 26 1 0.00 0.00 -0.03 0.00 0.00 -0.08 0.09 -0.14 0.00 27 1 -0.00 0.00 0.42 0.00 0.00 -0.45 0.09 0.06 0.00 28 1 -0.00 -0.00 -0.26 0.00 -0.00 -0.28 -0.04 -0.13 0.00 29 1 0.00 -0.00 0.04 0.00 -0.00 -0.40 0.05 -0.11 -0.00 30 1 0.00 -0.00 0.26 0.00 -0.00 -0.00 0.08 -0.04 -0.00 31 1 -0.00 -0.00 0.46 -0.00 -0.00 0.28 -0.13 -0.05 -0.00 32 1 -0.38 -0.03 -0.21 -0.22 0.06 -0.09 -0.17 0.11 -0.00 33 1 0.38 0.03 -0.21 0.22 -0.06 -0.09 -0.17 0.11 0.00 16 17 18 A' A" A" Frequencies -- 371.5361 372.8354 419.7480 Red. masses -- 4.5369 4.5166 3.1014 Frc consts -- 0.3690 0.3699 0.3219 IR Inten -- 0.3669 2.5053 0.0985 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.21 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.02 -0.20 0.00 -0.00 0.00 0.07 0.00 0.00 -0.01 3 6 0.05 -0.04 -0.00 -0.00 0.00 -0.13 -0.00 0.00 0.03 4 6 -0.03 0.07 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 5 6 -0.05 0.07 0.00 0.00 -0.00 0.06 0.00 -0.00 -0.01 6 6 -0.07 0.07 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.01 7 6 -0.03 0.01 -0.00 0.00 -0.00 -0.08 -0.00 0.00 0.00 8 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.15 -0.00 0.00 0.03 9 8 -0.18 0.24 0.00 0.00 -0.00 0.04 0.00 -0.00 -0.01 10 1 -0.35 0.22 0.00 0.00 -0.00 0.19 0.00 -0.00 -0.04 11 6 0.01 0.01 0.00 -0.00 -0.00 0.09 -0.00 0.00 -0.03 12 7 0.02 0.01 0.00 -0.00 -0.00 0.25 -0.00 -0.00 -0.05 13 6 0.06 0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.00 0.02 14 6 0.04 -0.04 -0.00 -0.00 0.00 -0.25 0.00 -0.00 -0.17 15 6 -0.05 -0.04 0.00 0.00 0.00 0.14 0.00 -0.00 0.20 16 6 -0.07 -0.01 0.00 0.00 0.00 0.25 0.00 -0.00 -0.06 17 6 -0.05 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.22 18 6 0.04 0.03 -0.00 -0.00 -0.00 -0.14 0.00 -0.00 0.25 19 1 0.07 0.08 -0.00 -0.00 -0.00 -0.20 0.00 -0.00 0.50 20 1 -0.08 0.08 -0.00 0.00 -0.00 -0.11 0.00 0.00 -0.45 21 6 0.07 -0.01 -0.00 -0.00 0.00 -0.06 -0.00 0.00 0.01 22 1 0.13 -0.15 -0.00 -0.00 0.00 -0.26 -0.00 0.00 0.06 23 1 0.13 0.07 -0.00 -0.04 -0.28 -0.16 0.01 0.08 0.04 24 1 0.13 0.07 0.00 0.04 0.28 -0.16 -0.01 -0.08 0.04 25 1 -0.08 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 0.42 26 1 0.07 -0.10 -0.00 -0.00 0.00 -0.48 0.00 -0.00 -0.40 27 1 0.02 0.03 -0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.03 28 1 -0.06 0.08 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.01 29 1 -0.03 0.06 0.00 0.00 -0.00 0.19 0.00 -0.00 -0.03 30 1 -0.07 0.06 0.00 0.00 -0.00 0.17 0.00 -0.00 -0.05 31 1 0.24 -0.02 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.00 32 1 0.30 -0.28 0.00 0.04 -0.04 0.00 -0.00 0.01 0.00 33 1 0.30 -0.28 -0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 19 20 21 A' A' A" Frequencies -- 492.4956 495.4569 514.4182 Red. masses -- 6.8381 5.8372 2.9534 Frc consts -- 0.9772 0.8442 0.4605 IR Inten -- 1.4132 4.7864 3.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 -0.04 0.07 0.00 -0.00 0.00 -0.00 2 8 -0.15 -0.01 0.00 0.01 0.06 0.00 -0.00 0.00 -0.04 3 6 -0.07 0.09 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 0.17 4 6 -0.11 0.09 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.09 5 6 -0.15 -0.05 0.00 -0.07 -0.01 -0.00 -0.00 -0.00 0.06 6 6 0.02 -0.05 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 7 6 0.08 -0.13 -0.00 0.06 -0.12 0.00 0.00 -0.00 -0.15 8 6 0.19 0.09 0.00 0.02 -0.05 -0.00 0.00 0.00 0.12 9 8 0.22 0.14 -0.00 -0.15 0.15 0.00 -0.00 0.00 -0.03 10 1 0.07 0.11 -0.00 -0.24 0.15 -0.00 -0.00 0.00 -0.12 11 6 -0.13 -0.20 -0.00 0.32 -0.14 0.00 0.00 0.00 -0.03 12 7 -0.12 -0.20 -0.00 0.27 -0.08 -0.00 0.00 0.00 -0.04 13 6 0.06 -0.17 0.00 -0.14 -0.08 -0.00 -0.00 0.00 0.22 14 6 0.15 -0.05 0.00 -0.13 0.01 -0.00 -0.00 0.00 -0.01 15 6 0.07 -0.02 -0.00 0.09 0.05 0.00 -0.00 0.00 -0.07 16 6 -0.03 0.16 0.00 0.09 0.07 -0.00 0.00 -0.00 0.18 17 6 -0.09 0.02 -0.00 0.02 -0.05 -0.00 0.00 -0.00 -0.07 18 6 -0.00 -0.03 0.00 -0.19 -0.05 0.00 -0.00 0.00 -0.03 19 1 0.09 0.13 -0.00 -0.24 -0.13 0.00 -0.00 -0.00 -0.33 20 1 -0.05 -0.05 -0.00 0.12 -0.22 0.00 0.00 0.00 -0.37 21 6 -0.00 0.24 0.00 -0.03 0.11 -0.00 0.00 -0.00 0.01 22 1 0.02 0.20 -0.00 -0.09 0.24 -0.00 -0.00 -0.00 -0.07 23 1 0.02 0.27 -0.00 -0.09 0.03 0.00 0.01 -0.16 -0.07 24 1 0.02 0.27 0.00 -0.09 0.03 -0.00 -0.01 0.16 -0.07 25 1 -0.02 -0.18 -0.00 0.13 0.12 0.00 -0.00 0.00 -0.41 26 1 0.13 -0.02 -0.00 -0.23 0.18 -0.00 -0.00 0.00 -0.35 27 1 -0.15 -0.27 -0.00 0.36 -0.03 0.00 0.00 -0.00 0.20 28 1 0.10 0.11 -0.00 0.02 0.08 0.00 0.00 -0.00 0.05 29 1 -0.15 -0.04 0.00 -0.07 -0.00 0.00 -0.00 -0.00 0.08 30 1 0.02 0.10 -0.00 -0.07 -0.01 0.00 0.00 -0.00 -0.38 31 1 0.05 0.22 -0.00 -0.05 0.01 -0.00 -0.00 0.00 -0.01 32 1 0.11 -0.04 0.00 -0.07 0.10 -0.00 -0.00 0.03 0.01 33 1 0.11 -0.04 -0.00 -0.07 0.10 0.00 0.00 -0.03 0.01 22 23 24 A' A" A' Frequencies -- 520.2371 558.0159 587.2586 Red. masses -- 7.1331 3.4571 4.1772 Frc consts -- 1.1374 0.6343 0.8488 IR Inten -- 7.4641 2.6508 5.5980 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.00 -0.00 0.00 0.05 -0.10 -0.00 2 8 0.30 0.03 -0.00 0.00 -0.00 -0.00 -0.11 -0.09 -0.00 3 6 0.19 -0.01 0.00 0.00 0.00 0.10 -0.01 0.16 0.00 4 6 0.06 0.20 -0.00 0.00 0.00 -0.18 0.10 0.11 0.00 5 6 0.02 0.22 0.00 0.00 0.00 0.22 0.04 -0.10 -0.00 6 6 -0.20 0.17 0.00 -0.00 0.00 -0.17 -0.14 -0.10 0.00 7 6 -0.12 -0.00 -0.00 -0.00 0.00 -0.11 -0.17 0.08 -0.00 8 6 -0.09 -0.08 0.00 -0.00 -0.00 0.15 -0.06 0.16 -0.00 9 8 -0.06 -0.22 -0.00 -0.00 -0.00 -0.06 0.12 -0.06 0.00 10 1 0.07 -0.19 -0.00 0.00 -0.00 -0.08 0.32 -0.02 0.00 11 6 -0.09 -0.06 -0.00 -0.00 0.00 0.09 0.03 0.12 0.00 12 7 -0.03 -0.15 -0.00 0.00 -0.00 0.08 0.16 -0.03 0.00 13 6 0.00 -0.15 0.00 -0.00 -0.00 -0.15 -0.05 -0.04 -0.00 14 6 0.07 -0.04 0.00 -0.00 -0.00 -0.02 -0.06 -0.03 -0.00 15 6 0.07 -0.02 -0.00 0.00 -0.00 0.06 0.04 -0.02 0.00 16 6 -0.00 0.11 0.00 -0.00 0.00 -0.12 0.03 0.02 -0.00 17 6 -0.07 -0.03 -0.00 -0.00 0.00 0.07 0.00 -0.02 0.00 18 6 -0.06 -0.06 -0.00 -0.00 0.00 -0.03 -0.09 -0.01 -0.00 19 1 -0.01 0.02 -0.00 -0.00 0.00 0.19 -0.11 -0.04 0.00 20 1 -0.01 -0.12 -0.00 0.00 0.00 0.32 0.04 -0.09 0.00 21 6 -0.01 0.19 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.00 22 1 -0.01 0.19 -0.00 0.00 -0.00 0.03 -0.01 0.06 0.00 23 1 -0.01 0.19 -0.00 -0.01 0.10 0.04 -0.01 0.02 0.00 24 1 -0.01 0.19 0.00 0.01 -0.10 0.04 -0.01 0.02 -0.00 25 1 0.01 -0.11 -0.00 0.00 -0.00 0.32 0.05 0.00 0.00 26 1 0.02 0.04 -0.00 -0.00 0.00 0.22 -0.11 0.06 0.00 27 1 -0.07 0.01 0.00 -0.00 0.00 0.13 0.11 0.34 0.00 28 1 -0.20 0.16 0.00 -0.00 0.00 -0.23 -0.21 -0.25 0.00 29 1 0.12 0.08 -0.00 0.00 -0.00 0.38 0.15 -0.25 -0.00 30 1 -0.15 0.18 -0.00 -0.00 0.00 -0.49 0.30 0.12 -0.00 31 1 -0.04 -0.35 0.00 -0.00 -0.00 -0.04 0.08 0.12 0.00 32 1 -0.13 0.07 -0.00 0.02 0.01 0.02 0.16 -0.19 0.00 33 1 -0.13 0.07 0.00 -0.02 -0.01 0.02 0.16 -0.19 -0.00 25 26 27 A" A' A' Frequencies -- 587.5141 624.2888 657.6011 Red. masses -- 4.6041 6.4222 6.8100 Frc consts -- 0.9363 1.4747 1.7351 IR Inten -- 2.7455 3.6202 0.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 2 8 -0.00 -0.00 0.08 -0.15 -0.03 -0.00 0.03 0.01 -0.00 3 6 -0.00 0.00 -0.29 -0.09 -0.05 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 -0.07 0.08 -0.19 0.00 -0.02 -0.01 0.00 5 6 0.00 -0.00 0.19 0.27 0.11 -0.00 -0.02 0.01 -0.00 6 6 -0.00 -0.00 -0.21 0.28 0.10 0.00 0.02 0.01 -0.00 7 6 -0.00 0.00 0.30 0.06 0.21 -0.00 0.01 -0.00 0.00 8 6 -0.00 0.00 0.12 -0.09 0.01 -0.00 0.01 -0.01 -0.00 9 8 0.00 -0.00 -0.04 -0.14 -0.01 0.00 0.01 0.00 0.00 10 1 0.00 -0.00 -0.01 -0.15 -0.01 0.00 -0.02 -0.01 0.00 11 6 0.00 0.00 -0.03 -0.09 0.13 0.00 -0.07 -0.01 -0.00 12 7 0.00 -0.00 -0.10 0.01 -0.04 0.00 -0.09 0.02 -0.00 13 6 -0.00 -0.00 0.09 -0.01 -0.13 -0.00 -0.10 0.01 0.00 14 6 -0.00 -0.00 0.03 0.04 -0.10 0.00 -0.17 -0.29 -0.00 15 6 0.00 -0.00 -0.05 0.08 -0.09 -0.00 0.21 -0.30 -0.00 16 6 0.00 0.00 0.09 0.00 0.08 -0.00 0.10 0.00 0.00 17 6 -0.00 -0.00 -0.06 -0.07 -0.10 -0.00 0.20 0.30 -0.00 18 6 -0.00 -0.00 0.04 -0.07 -0.12 0.00 -0.17 0.28 -0.00 19 1 -0.00 -0.00 -0.11 -0.06 -0.09 0.00 -0.22 0.20 -0.00 20 1 0.00 -0.00 -0.26 0.00 -0.23 -0.00 0.24 0.23 0.00 21 6 0.00 0.00 0.01 -0.01 0.20 0.00 0.05 0.00 0.00 22 1 -0.00 0.00 -0.02 -0.01 0.20 -0.00 0.10 -0.09 0.00 23 1 0.01 -0.08 -0.03 -0.01 0.20 -0.00 0.11 0.06 -0.00 24 1 -0.01 0.08 -0.03 -0.01 0.20 0.00 0.11 0.06 0.00 25 1 0.00 -0.00 -0.25 0.02 -0.19 0.00 0.25 -0.22 -0.00 26 1 -0.00 0.00 -0.13 -0.00 -0.02 0.00 -0.22 -0.19 0.00 27 1 0.00 0.00 -0.17 -0.07 0.17 0.00 -0.10 -0.09 0.00 28 1 -0.00 -0.00 -0.61 0.21 -0.06 0.00 0.03 0.03 0.00 29 1 0.00 -0.00 0.30 0.13 0.31 -0.00 -0.03 0.03 0.00 30 1 0.00 0.00 0.10 0.02 -0.19 0.00 -0.05 -0.02 0.00 31 1 0.00 0.00 -0.04 0.01 0.17 0.00 -0.01 -0.03 0.00 32 1 0.04 -0.04 0.01 0.06 -0.06 0.00 -0.02 0.02 -0.00 33 1 -0.04 0.04 0.01 0.06 -0.06 -0.00 -0.02 0.02 0.00 28 29 30 A" A" A' Frequencies -- 717.9296 726.8414 737.9404 Red. masses -- 3.8271 3.0028 5.3316 Frc consts -- 1.1622 0.9347 1.7106 IR Inten -- 3.9402 12.8351 18.7702 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 0.03 -0.04 0.00 2 8 0.00 0.00 0.02 0.00 0.00 0.01 0.23 0.05 -0.00 3 6 0.00 -0.00 -0.19 0.00 -0.00 -0.10 -0.01 -0.10 0.00 4 6 -0.00 -0.00 0.05 -0.00 -0.00 0.02 -0.15 -0.19 -0.00 5 6 -0.00 -0.00 -0.12 -0.00 -0.00 -0.10 -0.21 -0.13 0.00 6 6 0.00 -0.00 0.05 -0.00 -0.00 0.02 -0.02 -0.05 -0.00 7 6 -0.00 0.00 -0.12 -0.00 0.00 -0.13 -0.04 0.12 0.00 8 6 0.00 0.00 0.29 0.00 0.00 0.20 0.04 0.05 -0.00 9 8 0.00 0.00 -0.05 0.00 0.00 -0.03 0.12 0.10 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.08 0.09 0.00 11 6 -0.00 0.00 -0.02 -0.00 0.00 0.05 -0.04 0.23 -0.00 12 7 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.10 0.00 13 6 0.00 -0.00 0.17 -0.00 -0.00 -0.18 -0.00 0.01 -0.00 14 6 -0.00 -0.00 -0.09 0.00 0.00 0.08 -0.02 -0.08 0.00 15 6 -0.00 -0.00 0.12 0.00 0.00 -0.12 0.02 -0.08 0.00 16 6 0.00 -0.00 -0.16 0.00 0.00 0.16 -0.00 0.01 -0.00 17 6 0.00 -0.00 0.12 -0.00 0.00 -0.12 -0.03 -0.11 0.00 18 6 -0.00 -0.00 -0.10 -0.00 0.00 0.09 0.00 -0.10 -0.00 19 1 -0.00 -0.00 -0.36 -0.00 0.00 0.42 -0.03 -0.16 0.00 20 1 0.00 -0.00 0.16 -0.00 -0.00 -0.10 0.01 -0.17 0.00 21 6 -0.00 0.00 -0.03 0.00 -0.00 0.03 -0.01 0.14 -0.00 22 1 -0.00 -0.00 0.08 0.00 0.00 -0.08 -0.01 0.14 -0.00 23 1 -0.01 0.19 0.06 0.01 -0.20 -0.06 -0.00 0.15 -0.00 24 1 0.01 -0.19 0.06 -0.01 0.20 -0.06 -0.00 0.15 0.00 25 1 0.00 0.00 0.14 -0.00 -0.00 -0.08 -0.01 -0.13 0.00 26 1 -0.00 -0.00 -0.36 0.00 0.00 0.41 -0.01 -0.07 -0.00 27 1 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.35 -0.00 28 1 0.00 0.00 0.26 -0.00 0.00 0.35 -0.03 -0.04 -0.00 29 1 -0.00 -0.00 0.33 -0.00 0.00 0.38 -0.32 0.00 -0.00 30 1 -0.00 -0.00 0.40 -0.00 -0.00 0.32 -0.21 -0.21 -0.00 31 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.35 -0.00 32 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.12 0.09 -0.01 33 1 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.12 0.09 0.01 31 32 33 A" A' A" Frequencies -- 772.5311 792.0628 825.0580 Red. masses -- 1.5347 4.7630 1.1446 Frc consts -- 0.5396 1.7606 0.4591 IR Inten -- 28.1437 6.7685 31.4331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 -0.02 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.11 0.02 0.05 0.00 0.00 -0.00 0.01 4 6 -0.00 -0.00 -0.08 0.04 0.13 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.06 -0.00 -0.02 -0.00 0.00 0.00 0.01 6 6 -0.00 0.00 -0.11 -0.03 -0.03 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.09 0.04 -0.08 0.00 -0.00 -0.00 -0.02 8 6 0.00 0.00 -0.06 -0.01 -0.04 0.00 0.00 -0.00 0.01 9 8 0.00 0.00 0.01 -0.05 -0.05 0.00 0.00 0.00 -0.05 10 1 0.00 0.00 0.02 -0.00 -0.05 -0.00 0.00 0.00 0.92 11 6 -0.00 0.00 0.00 0.11 -0.04 -0.00 0.00 -0.00 0.03 12 7 0.00 -0.00 -0.02 -0.08 0.19 0.00 -0.00 0.00 -0.02 13 6 0.00 -0.00 0.02 -0.01 0.14 -0.00 -0.00 0.00 -0.06 14 6 0.00 0.00 0.00 -0.14 -0.13 0.00 -0.00 -0.00 0.05 15 6 -0.00 0.00 0.01 -0.11 -0.11 -0.00 0.00 -0.00 0.02 16 6 -0.00 -0.00 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.01 17 6 -0.00 -0.00 0.01 0.13 -0.09 -0.00 0.00 0.00 0.01 18 6 -0.00 -0.00 0.00 0.20 -0.12 -0.00 0.00 -0.00 0.03 19 1 0.00 0.00 -0.07 0.08 -0.34 0.00 0.00 -0.00 -0.11 20 1 -0.00 -0.00 -0.03 0.10 -0.04 0.00 0.00 0.00 -0.14 21 6 0.00 -0.00 -0.00 -0.02 0.26 -0.00 -0.00 0.00 -0.01 22 1 0.00 -0.00 0.01 -0.00 0.24 0.00 -0.00 -0.00 0.03 23 1 -0.00 0.02 0.01 0.02 0.30 -0.00 -0.00 0.05 0.02 24 1 0.00 -0.02 0.01 0.02 0.30 0.00 0.00 -0.05 0.02 25 1 0.00 0.00 -0.03 -0.11 -0.09 -0.00 0.00 0.00 -0.21 26 1 0.00 0.00 -0.07 -0.01 -0.36 0.00 -0.00 -0.00 -0.22 27 1 -0.00 0.00 -0.11 0.03 -0.24 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.57 -0.01 0.01 0.00 -0.00 -0.00 -0.03 29 1 0.00 0.00 0.68 0.09 -0.14 0.00 0.00 -0.00 -0.04 30 1 -0.00 -0.00 0.38 0.13 0.14 0.00 -0.00 -0.00 0.01 31 1 -0.00 -0.00 0.03 0.00 0.11 0.00 -0.00 0.00 0.00 32 1 -0.01 0.00 -0.01 0.04 -0.02 0.00 -0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.04 -0.02 -0.00 0.00 -0.00 0.00 34 35 36 A" A" A' Frequencies -- 830.8767 850.5805 855.6361 Red. masses -- 1.3565 1.3507 6.0742 Frc consts -- 0.5518 0.5758 2.6201 IR Inten -- 40.9925 52.7798 5.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.08 -0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.02 -0.00 3 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.15 0.00 4 6 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.05 0.27 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.22 -0.17 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.31 -0.13 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.12 0.05 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.00 9 8 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.19 -0.14 -0.00 10 1 -0.00 -0.00 0.37 0.00 0.00 0.30 -0.03 -0.11 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.06 0.00 12 7 -0.00 0.00 -0.04 0.00 -0.00 -0.03 -0.02 0.08 -0.00 13 6 -0.00 0.00 0.08 -0.00 -0.00 0.10 -0.00 -0.01 0.00 14 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.00 0.10 0.01 0.00 15 6 0.00 -0.00 -0.08 -0.00 0.00 0.00 0.11 -0.03 0.00 16 6 0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 0.03 -0.00 17 6 -0.00 -0.00 0.02 0.00 0.00 -0.09 -0.10 -0.03 -0.00 18 6 0.00 -0.00 0.02 0.00 -0.00 -0.10 -0.09 0.01 -0.00 19 1 0.00 -0.00 -0.24 0.00 -0.00 0.58 -0.07 0.06 0.00 20 1 -0.00 -0.00 -0.10 0.00 0.00 0.69 -0.06 -0.11 0.00 21 6 0.00 0.00 0.01 -0.00 0.00 0.02 0.00 -0.05 0.00 22 1 -0.00 0.00 -0.04 0.00 -0.00 -0.07 0.00 -0.06 -0.00 23 1 -0.00 -0.07 -0.02 0.01 -0.12 -0.04 -0.00 -0.06 -0.00 24 1 0.00 0.07 -0.02 -0.01 0.12 -0.04 -0.00 -0.06 0.00 25 1 -0.00 -0.00 0.56 -0.00 0.00 0.07 0.06 -0.11 -0.00 26 1 0.00 -0.00 0.65 -0.00 0.00 -0.08 0.08 0.06 -0.00 27 1 0.00 0.00 0.03 0.00 -0.00 0.08 -0.02 -0.02 -0.00 28 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.43 0.12 0.00 29 1 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.27 -0.10 0.00 30 1 0.00 0.00 0.03 -0.00 -0.00 0.09 0.30 0.30 0.00 31 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.10 -0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 0.00 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.07 -0.00 37 38 39 A" A' A" Frequencies -- 878.5537 884.1074 936.7741 Red. masses -- 1.3796 6.3274 1.2349 Frc consts -- 0.6274 2.9140 0.6385 IR Inten -- 0.2567 13.8679 0.2296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.07 0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 -0.02 -0.07 -0.03 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.06 0.04 -0.06 0.00 -0.00 0.00 0.01 4 6 -0.00 0.00 -0.14 0.05 -0.01 -0.00 0.00 -0.00 0.05 5 6 -0.00 -0.00 0.01 0.06 0.02 0.00 0.00 0.00 -0.11 6 6 0.00 -0.00 0.10 -0.20 0.02 0.00 -0.00 0.00 0.07 7 6 -0.00 0.00 -0.02 0.01 -0.08 -0.00 -0.00 -0.00 0.02 8 6 -0.00 0.00 -0.00 0.04 -0.08 0.00 0.00 0.00 -0.03 9 8 -0.00 -0.00 0.00 0.05 0.03 0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.08 0.02 0.01 -0.00 -0.00 -0.00 0.04 11 6 -0.00 -0.00 -0.01 0.14 0.02 -0.00 -0.00 -0.00 -0.02 12 7 0.00 -0.00 0.02 -0.13 0.31 0.00 0.00 0.00 0.01 13 6 -0.00 -0.00 -0.02 -0.02 0.07 -0.00 -0.00 0.00 -0.01 14 6 -0.00 0.00 0.00 0.24 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.26 -0.11 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.01 0.05 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 -0.24 -0.11 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.01 -0.17 -0.01 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 -0.03 -0.15 0.06 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.06 -0.15 -0.28 -0.00 -0.00 0.00 -0.02 21 6 -0.00 -0.00 -0.00 -0.01 -0.06 -0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 0.01 0.02 -0.12 0.00 0.00 -0.00 0.00 23 1 -0.00 0.01 0.00 0.01 -0.06 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.01 -0.06 0.00 0.00 -0.00 0.00 25 1 -0.00 0.00 -0.01 0.15 -0.34 -0.00 0.00 0.00 0.02 26 1 -0.00 0.00 0.00 0.25 0.02 0.00 0.00 -0.00 -0.01 27 1 0.00 0.00 0.10 0.06 -0.19 0.00 -0.00 -0.00 0.10 28 1 0.00 0.00 -0.59 -0.23 -0.04 -0.00 -0.00 -0.00 -0.53 29 1 -0.00 0.00 0.00 0.20 -0.18 -0.00 0.00 -0.00 0.72 30 1 0.00 0.00 0.77 -0.02 -0.02 0.00 0.00 -0.00 -0.41 31 1 0.00 -0.00 0.03 -0.02 0.15 -0.00 -0.00 -0.00 -0.01 32 1 -0.01 -0.01 -0.01 0.01 0.04 0.00 -0.00 0.01 0.00 33 1 0.01 0.01 -0.01 0.01 0.04 -0.00 0.00 -0.01 0.00 40 41 42 A" A" A" Frequencies -- 951.7343 966.1302 989.8799 Red. masses -- 1.3188 1.3068 1.5773 Frc consts -- 0.7038 0.7187 0.9106 IR Inten -- 0.0054 2.0002 4.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 6 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 7 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.06 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.07 11 6 0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.19 12 7 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.08 13 6 -0.00 0.00 -0.02 0.00 -0.00 0.03 0.00 -0.00 -0.04 14 6 0.00 0.00 0.10 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 15 6 -0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 17 6 0.00 0.00 0.03 -0.00 -0.00 0.11 -0.00 -0.00 -0.01 18 6 -0.00 0.00 -0.01 0.00 -0.00 -0.12 0.00 -0.00 0.02 19 1 -0.00 -0.00 0.03 0.00 0.00 0.70 0.00 -0.00 -0.11 20 1 0.00 -0.00 -0.14 -0.00 0.00 -0.65 -0.00 0.00 0.05 21 6 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.03 0.00 -0.00 0.05 0.00 -0.00 0.00 23 1 0.00 -0.06 -0.02 -0.01 0.09 0.03 -0.00 0.01 0.00 24 1 -0.00 0.06 -0.02 0.01 -0.09 0.03 0.00 -0.01 0.00 25 1 -0.00 -0.00 0.76 0.00 0.00 -0.07 0.00 0.00 -0.10 26 1 0.00 -0.00 -0.59 -0.00 0.00 0.14 -0.00 0.00 0.11 27 1 0.00 -0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.94 28 1 -0.00 -0.00 0.04 -0.00 -0.00 0.03 0.00 0.00 0.15 29 1 0.00 0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.05 30 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 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 43 44 45 A' A' A' Frequencies -- 1004.5627 1018.6231 1035.2889 Red. masses -- 4.8011 1.4375 2.7236 Frc consts -- 2.8546 0.8788 1.7200 IR Inten -- 39.6689 4.7801 2.4418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.26 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 2 8 -0.06 -0.18 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 3 6 0.15 -0.15 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 4 6 0.01 0.17 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 5 6 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 8 6 0.15 -0.21 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 9 8 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.30 -0.05 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 11 6 -0.16 0.20 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.00 12 7 0.08 -0.05 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 6 0.03 -0.02 0.00 0.03 0.00 -0.00 -0.02 -0.01 -0.00 14 6 -0.05 -0.01 0.00 0.01 -0.03 -0.00 0.21 0.03 -0.00 15 6 -0.03 0.00 -0.00 -0.09 -0.01 0.00 -0.17 0.02 0.00 16 6 0.02 -0.00 0.00 0.05 0.00 -0.00 -0.01 -0.04 0.00 17 6 -0.01 0.00 -0.00 -0.03 0.00 0.00 0.20 0.03 -0.00 18 6 -0.00 0.00 0.00 -0.05 0.03 0.00 -0.19 0.02 0.00 19 1 0.02 0.03 -0.00 -0.01 0.11 0.00 -0.39 -0.34 -0.00 20 1 -0.01 -0.00 0.00 -0.02 -0.03 0.00 0.35 -0.22 0.00 21 6 0.03 0.01 -0.00 0.14 0.01 0.00 -0.04 0.02 -0.00 22 1 -0.03 0.16 -0.00 -0.15 0.69 -0.00 0.03 -0.15 0.00 23 1 -0.05 -0.08 0.01 -0.23 -0.36 0.06 0.07 0.13 -0.01 24 1 -0.05 -0.08 -0.01 -0.23 -0.36 -0.06 0.07 0.13 0.01 25 1 -0.01 0.04 0.00 -0.13 -0.07 -0.00 -0.31 -0.23 -0.00 26 1 -0.10 0.08 -0.00 0.10 -0.19 0.00 0.36 -0.23 0.00 27 1 -0.06 0.45 -0.00 -0.01 -0.06 0.00 0.00 0.02 0.00 28 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 29 1 0.14 -0.30 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 30 1 -0.08 0.16 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 31 1 -0.05 0.30 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 32 1 -0.01 0.19 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 33 1 -0.01 0.19 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 46 47 48 A" A' A' Frequencies -- 1074.6157 1117.0277 1141.4165 Red. masses -- 1.5121 2.1917 3.0628 Frc consts -- 1.0288 1.6112 2.3510 IR Inten -- 4.6800 19.4646 27.4667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 0.07 -0.00 -0.01 -0.20 -0.00 2 8 -0.00 0.00 -0.00 0.00 -0.08 0.00 -0.06 0.22 0.00 3 6 -0.00 0.00 0.00 0.05 0.03 0.00 -0.05 -0.01 0.00 4 6 -0.00 0.00 -0.00 0.14 -0.14 0.00 0.04 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.13 -0.06 0.00 0.01 -0.06 0.00 6 6 0.00 -0.00 0.00 -0.07 0.12 0.00 -0.08 0.08 -0.00 7 6 -0.00 0.00 -0.00 0.04 0.04 -0.00 0.09 -0.04 -0.00 8 6 -0.00 0.00 -0.00 -0.01 0.05 0.00 0.09 -0.14 0.00 9 8 0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 10 1 0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.26 -0.06 0.00 11 6 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.07 0.10 -0.00 12 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.02 -0.02 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.01 -0.01 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 15 6 0.00 -0.00 -0.04 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 16 6 -0.00 -0.00 0.14 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.04 0.01 0.01 -0.00 0.01 0.01 -0.00 18 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 19 1 0.00 0.00 -0.00 0.03 0.04 0.00 -0.03 -0.05 -0.00 20 1 -0.00 0.00 0.18 0.00 0.02 0.00 0.00 0.02 0.00 21 6 0.00 0.00 -0.15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 0.31 0.00 -0.01 0.00 -0.00 0.00 0.00 23 1 -0.09 0.60 0.18 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.09 -0.60 0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 1 0.00 0.00 0.13 -0.00 0.02 0.00 -0.03 -0.04 0.00 26 1 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.07 0.11 0.00 27 1 0.00 -0.00 -0.01 -0.01 -0.07 0.00 -0.03 0.22 -0.00 28 1 -0.00 -0.00 -0.00 0.13 0.58 -0.00 0.08 0.44 0.00 29 1 0.00 -0.00 0.00 -0.21 0.02 -0.00 0.33 -0.50 -0.00 30 1 -0.00 -0.00 0.00 0.67 -0.10 -0.00 0.20 0.02 0.00 31 1 0.00 -0.00 -0.00 -0.02 0.14 0.00 0.02 0.05 0.00 32 1 -0.00 -0.00 0.00 0.04 0.00 0.01 0.07 -0.19 0.03 33 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 -0.19 -0.03 49 50 51 A' A" A' Frequencies -- 1153.4797 1185.4348 1202.0752 Red. masses -- 1.2995 1.2721 1.5061 Frc consts -- 1.0187 1.0532 1.2822 IR Inten -- 8.8845 0.8502 1.8718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.14 -0.07 -0.04 0.00 2 8 -0.00 0.01 0.00 0.00 0.00 0.06 0.01 0.04 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.01 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.00 6 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 7 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.07 -0.00 8 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.05 0.00 9 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 1 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.02 0.00 11 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.00 12 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 0.00 13 6 0.04 0.01 -0.00 -0.00 0.00 0.00 0.01 0.11 0.00 14 6 -0.03 -0.06 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 15 6 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.00 16 6 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 17 6 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 18 6 -0.04 0.07 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 19 1 0.20 0.50 -0.00 -0.00 -0.00 0.00 -0.15 -0.22 0.00 20 1 0.22 -0.49 0.00 -0.00 0.00 -0.00 -0.08 0.06 0.00 21 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 22 1 0.02 -0.12 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 23 1 0.05 0.08 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 24 1 0.05 0.08 0.02 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.16 0.41 0.00 0.00 -0.00 0.00 0.10 0.12 0.00 26 1 0.15 -0.37 0.00 0.00 0.00 0.00 0.12 -0.19 0.00 27 1 -0.04 -0.07 0.00 -0.00 0.00 -0.00 -0.02 0.10 0.00 28 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.23 -0.00 29 1 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.39 0.55 -0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.02 0.27 0.01 -0.00 31 1 0.00 0.00 0.00 -0.00 0.00 0.27 -0.02 0.33 -0.00 32 1 0.00 -0.01 0.00 -0.05 0.65 0.18 0.15 -0.14 0.04 33 1 0.00 -0.01 -0.00 0.05 -0.65 0.18 0.15 -0.14 -0.04 52 53 54 A' A' A' Frequencies -- 1210.1529 1226.3246 1233.3697 Red. masses -- 1.3201 1.3268 2.0211 Frc consts -- 1.1390 1.1756 1.8114 IR Inten -- 13.8487 7.3921 90.2675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.11 0.00 0.00 0.04 0.02 -0.00 2 8 0.00 0.03 -0.00 0.06 -0.01 -0.00 -0.01 -0.03 0.00 3 6 0.02 -0.01 -0.00 0.05 0.01 0.00 -0.01 0.05 -0.00 4 6 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.00 -0.02 0.00 5 6 -0.02 0.02 -0.00 0.01 -0.03 -0.00 0.04 0.01 -0.00 6 6 -0.01 -0.02 -0.00 0.03 0.00 -0.00 0.04 0.01 0.00 7 6 0.01 0.01 0.00 -0.03 -0.00 0.00 -0.07 -0.14 -0.00 8 6 0.02 -0.03 -0.00 -0.05 0.03 -0.00 -0.03 0.02 -0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 10 1 -0.03 -0.01 0.00 0.11 0.02 -0.00 0.04 0.01 0.00 11 6 0.03 0.01 -0.00 0.02 -0.01 -0.00 -0.05 -0.01 -0.00 12 7 -0.03 0.05 0.00 -0.01 0.00 0.00 0.04 -0.05 -0.00 13 6 -0.00 -0.10 0.00 -0.01 -0.00 0.00 -0.00 0.17 0.00 14 6 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.01 0.07 -0.00 15 6 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.02 -0.08 0.00 16 6 0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.00 17 6 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.00 18 6 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.06 -0.00 19 1 0.23 0.38 -0.00 0.02 0.03 0.00 0.05 0.17 0.00 20 1 0.20 -0.26 0.00 0.00 -0.00 0.00 0.16 -0.38 0.00 21 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 22 1 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 23 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 24 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 25 1 -0.23 -0.35 -0.00 -0.01 -0.01 0.00 -0.18 -0.45 -0.00 26 1 -0.23 0.40 0.00 0.00 -0.00 0.00 -0.11 0.27 0.00 27 1 0.04 0.04 0.00 0.02 -0.00 -0.00 0.02 0.22 0.00 28 1 -0.13 -0.28 -0.00 0.15 0.26 -0.00 0.25 0.44 -0.00 29 1 -0.19 0.25 0.00 0.15 -0.21 0.00 -0.01 0.08 0.00 30 1 0.13 0.02 -0.00 -0.46 -0.06 -0.00 -0.06 -0.02 0.00 31 1 -0.01 0.19 -0.00 -0.03 0.60 -0.00 0.01 -0.19 0.00 32 1 0.08 -0.08 0.02 0.25 -0.21 0.06 -0.08 0.07 -0.03 33 1 0.08 -0.08 -0.02 0.25 -0.21 -0.06 -0.08 0.07 0.03 55 56 57 A' A' A' Frequencies -- 1243.9728 1280.1247 1301.8110 Red. masses -- 2.7753 2.3653 3.9021 Frc consts -- 2.5304 2.2837 3.8963 IR Inten -- 10.5725 4.7004 436.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.04 0.02 0.00 0.05 -0.10 -0.00 2 8 0.00 -0.00 0.00 0.05 -0.02 -0.00 -0.17 0.10 0.00 3 6 -0.00 0.01 0.00 -0.06 0.00 -0.00 0.25 -0.18 0.00 4 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.18 0.01 -0.00 5 6 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.14 0.03 -0.00 6 6 0.00 0.00 0.00 -0.06 0.03 0.00 -0.02 -0.10 0.00 7 6 -0.01 -0.00 -0.00 0.11 0.16 -0.00 0.06 0.10 -0.00 8 6 0.00 -0.00 0.00 0.08 0.05 0.00 -0.07 0.11 0.00 9 8 0.00 -0.00 0.00 -0.05 -0.03 -0.00 -0.01 -0.00 0.00 10 1 -0.03 -0.01 -0.00 -0.12 -0.02 0.00 0.19 0.06 -0.00 11 6 -0.02 0.00 0.00 -0.04 -0.06 -0.00 -0.03 -0.03 0.00 12 7 0.02 -0.02 -0.00 0.06 -0.09 0.00 0.04 -0.03 -0.00 13 6 0.03 0.06 0.00 -0.01 0.15 -0.00 -0.01 0.05 -0.00 14 6 -0.08 -0.07 -0.00 -0.01 0.06 0.00 -0.01 0.02 0.00 15 6 -0.01 0.04 0.00 0.03 -0.05 -0.00 0.01 -0.01 0.00 16 6 0.02 0.33 0.00 -0.00 -0.04 0.00 -0.00 -0.01 -0.00 17 6 -0.02 0.05 -0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 18 6 0.06 -0.07 0.00 0.00 0.04 -0.00 0.01 0.02 -0.00 19 1 -0.09 -0.36 0.00 -0.05 -0.03 0.00 -0.02 -0.02 -0.00 20 1 0.27 -0.41 0.00 0.04 -0.16 -0.00 0.01 -0.04 -0.00 21 6 -0.00 -0.13 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 22 1 0.05 -0.29 -0.00 -0.00 0.03 0.00 -0.00 0.01 -0.00 23 1 -0.02 -0.20 -0.02 -0.01 0.02 0.00 -0.00 0.01 0.00 24 1 -0.02 -0.20 0.02 -0.01 0.02 -0.00 -0.00 0.01 -0.00 25 1 -0.21 -0.30 0.00 -0.10 -0.30 -0.00 -0.05 -0.14 0.00 26 1 0.09 -0.38 -0.00 -0.02 0.08 -0.00 0.00 0.00 -0.00 27 1 -0.04 -0.06 0.00 -0.17 -0.45 0.00 -0.12 -0.27 -0.00 28 1 0.02 0.03 0.00 -0.30 -0.46 -0.00 0.06 0.08 -0.00 29 1 0.01 -0.01 -0.00 0.20 -0.32 -0.00 -0.19 0.09 0.00 30 1 0.00 -0.00 0.00 0.09 -0.01 0.00 -0.63 -0.06 0.00 31 1 -0.00 -0.00 -0.00 -0.02 0.13 -0.00 0.06 0.07 0.00 32 1 0.00 -0.00 -0.00 0.09 -0.07 0.02 -0.19 0.17 0.00 33 1 0.00 -0.00 0.00 0.09 -0.07 -0.02 -0.19 0.17 -0.00 58 59 60 A' A' A' Frequencies -- 1330.0691 1343.2055 1352.9565 Red. masses -- 3.6720 4.2866 1.5823 Frc consts -- 3.8273 4.5567 1.7065 IR Inten -- 29.6430 16.8283 2.9213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.03 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.01 0.13 0.00 -0.02 -0.11 -0.00 0.00 0.03 0.00 4 6 0.01 -0.08 0.00 -0.00 0.07 -0.00 -0.00 -0.01 0.00 5 6 0.02 0.04 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 6 6 -0.09 -0.05 0.00 0.07 0.02 -0.00 -0.01 -0.00 -0.00 7 6 0.13 -0.13 0.00 -0.10 0.07 -0.00 0.01 -0.02 -0.00 8 6 0.15 0.15 -0.00 -0.18 -0.10 0.00 0.03 0.01 0.00 9 8 -0.12 -0.09 0.00 0.11 0.08 -0.00 -0.02 -0.01 0.00 10 1 0.06 -0.02 -0.00 -0.03 0.02 0.00 0.01 -0.00 -0.00 11 6 -0.05 0.06 0.00 0.03 -0.05 0.00 -0.01 0.02 0.00 12 7 -0.00 0.06 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 13 6 0.22 -0.05 0.00 0.27 0.01 -0.00 -0.03 0.01 0.00 14 6 -0.05 0.03 -0.00 -0.09 0.13 0.00 -0.04 0.07 0.00 15 6 -0.07 -0.08 -0.00 -0.09 -0.14 -0.00 -0.02 -0.01 -0.00 16 6 0.08 -0.01 0.00 0.17 -0.04 -0.00 0.17 0.00 0.00 17 6 -0.06 0.08 -0.00 -0.10 0.10 0.00 -0.01 0.01 -0.00 18 6 -0.07 -0.05 0.00 -0.10 -0.07 0.00 -0.05 -0.08 -0.00 19 1 -0.20 -0.28 0.00 -0.17 -0.20 0.00 0.22 0.40 0.00 20 1 0.10 -0.19 -0.00 0.06 -0.19 -0.00 -0.27 0.44 0.00 21 6 -0.01 0.00 0.00 -0.04 0.02 -0.00 -0.05 -0.00 -0.00 22 1 0.01 -0.05 -0.00 0.02 -0.10 0.00 0.01 -0.12 0.00 23 1 0.04 0.03 -0.02 0.09 0.08 -0.05 0.11 0.07 -0.06 24 1 0.04 0.03 0.02 0.09 0.08 0.05 0.11 0.07 0.06 25 1 0.14 0.33 0.00 0.07 0.14 0.00 -0.21 -0.38 0.00 26 1 -0.21 0.31 -0.00 -0.15 0.23 0.00 0.23 -0.42 -0.00 27 1 -0.04 0.09 0.00 -0.13 -0.49 -0.00 -0.01 0.02 0.00 28 1 -0.08 -0.03 -0.00 0.10 0.08 0.00 -0.01 0.01 0.00 29 1 -0.08 0.17 -0.00 0.07 -0.11 0.00 -0.02 0.04 -0.00 30 1 -0.50 -0.13 0.00 0.38 0.11 -0.00 -0.06 -0.02 0.00 31 1 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 32 1 -0.01 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.00 -0.00 33 1 -0.01 -0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 61 62 63 A' A' A' Frequencies -- 1392.8043 1416.2601 1443.1964 Red. masses -- 3.8715 1.6994 1.2466 Frc consts -- 4.4250 2.0083 1.5298 IR Inten -- 17.4930 27.7902 2.4877 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 2 8 -0.08 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.18 0.24 0.00 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 4 6 -0.07 -0.06 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 5 6 0.04 -0.20 -0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 6 6 0.03 0.16 0.00 0.02 0.03 0.00 0.00 -0.00 0.00 7 6 -0.16 0.12 -0.00 -0.00 0.07 -0.00 -0.00 0.00 0.00 8 6 0.11 -0.16 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 9 8 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 10 1 -0.42 -0.13 -0.00 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 11 6 0.04 -0.04 0.00 0.09 -0.08 0.00 0.00 -0.00 -0.00 12 7 0.00 0.01 -0.00 -0.12 -0.06 0.00 -0.00 -0.00 0.00 13 6 0.01 -0.00 -0.00 0.01 0.05 -0.00 0.00 0.00 0.00 14 6 -0.00 0.01 0.00 -0.00 0.05 0.00 -0.01 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.01 -0.06 -0.00 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.00 0.02 0.00 17 6 -0.00 0.00 -0.00 -0.03 0.05 -0.00 -0.00 0.01 -0.00 18 6 0.00 0.01 -0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 19 1 -0.02 -0.03 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 20 1 0.02 -0.04 0.00 0.09 -0.15 0.00 0.02 -0.03 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.14 0.00 22 1 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.23 0.48 -0.00 23 1 -0.01 0.01 0.01 -0.00 -0.02 -0.01 0.03 0.53 0.26 24 1 -0.01 0.01 -0.01 -0.00 -0.02 0.01 0.03 0.53 -0.26 25 1 0.01 -0.00 0.00 0.07 0.08 0.00 0.00 -0.01 -0.00 26 1 -0.02 0.05 -0.00 0.09 -0.11 -0.00 0.01 -0.03 0.00 27 1 -0.07 -0.35 -0.00 0.41 0.80 -0.00 0.01 0.02 0.00 28 1 -0.08 -0.05 -0.00 -0.08 -0.18 -0.00 0.00 0.00 -0.00 29 1 -0.27 0.20 -0.00 0.05 -0.13 0.00 0.00 -0.00 0.00 30 1 -0.48 -0.11 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 31 1 0.04 -0.07 0.00 0.01 0.05 -0.00 -0.00 0.00 0.00 32 1 -0.13 0.08 -0.04 -0.03 0.03 0.01 0.00 0.00 0.00 33 1 -0.13 0.08 0.04 -0.03 0.03 -0.01 0.00 0.00 -0.00 64 65 66 A' A' A' Frequencies -- 1462.5976 1479.3326 1497.9337 Red. masses -- 2.6594 1.8893 1.7674 Frc consts -- 3.3519 2.4361 2.3365 IR Inten -- 5.3973 19.7813 131.2259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 -0.05 0.00 0.01 -0.10 0.00 2 8 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.01 -0.01 0.00 3 6 -0.01 -0.02 -0.00 0.10 0.06 0.00 -0.01 -0.06 0.00 4 6 0.01 0.00 0.00 -0.07 -0.06 0.00 -0.08 0.01 -0.00 5 6 -0.01 0.01 -0.00 -0.05 0.01 -0.00 0.05 0.02 0.00 6 6 0.01 -0.01 -0.00 0.07 0.13 -0.00 0.00 -0.04 -0.00 7 6 -0.03 0.04 0.00 0.05 -0.12 0.00 -0.11 0.03 -0.00 8 6 0.02 0.02 0.00 -0.09 -0.02 -0.00 0.13 0.06 0.00 9 8 0.01 -0.01 0.00 -0.02 0.03 0.00 -0.04 -0.03 0.00 10 1 -0.16 -0.03 0.00 0.54 0.11 -0.00 0.01 0.01 0.00 11 6 0.02 -0.06 -0.00 -0.02 0.05 0.00 -0.02 -0.04 -0.00 12 7 -0.06 0.01 0.00 0.00 -0.02 -0.00 0.03 0.05 -0.00 13 6 0.12 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.00 14 6 -0.02 -0.16 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 15 6 -0.03 0.15 0.00 -0.01 0.02 -0.00 -0.00 -0.01 0.00 16 6 0.13 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 17 6 -0.03 -0.16 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 18 6 -0.02 0.17 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 19 1 -0.29 -0.28 -0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 20 1 -0.29 0.26 0.00 -0.03 0.03 0.00 0.01 0.00 0.00 21 6 -0.06 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 22 1 -0.07 0.04 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 23 1 0.23 0.05 -0.14 0.03 0.01 -0.01 -0.03 -0.01 0.01 24 1 0.23 0.05 0.14 0.03 0.01 0.01 -0.03 -0.01 -0.01 25 1 -0.28 -0.28 -0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 26 1 -0.26 0.24 0.00 -0.04 0.05 0.00 0.01 -0.01 -0.00 27 1 0.13 0.24 -0.00 -0.04 0.01 -0.00 -0.03 -0.08 0.00 28 1 0.02 0.02 0.00 -0.21 -0.47 0.00 0.12 0.21 0.00 29 1 0.02 -0.03 0.00 0.17 -0.29 0.00 0.07 0.02 -0.00 30 1 0.00 0.00 -0.00 0.21 -0.04 0.00 0.32 0.05 0.00 31 1 0.00 0.02 -0.00 0.05 0.24 -0.00 0.09 0.53 -0.00 32 1 -0.00 0.01 0.01 -0.14 0.20 0.05 -0.18 0.42 0.16 33 1 -0.00 0.01 -0.01 -0.14 0.20 -0.05 -0.18 0.42 -0.16 67 68 69 A" A' A" Frequencies -- 1514.6082 1517.7325 1520.8615 Red. masses -- 1.0444 1.9961 1.0482 Frc consts -- 1.4116 2.7090 1.4284 IR Inten -- 5.5299 204.5863 5.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 -0.00 -0.06 2 8 0.00 -0.00 0.00 0.05 -0.05 0.00 0.00 -0.00 -0.01 3 6 -0.00 0.00 0.00 -0.10 0.08 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.07 0.02 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.13 0.01 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.13 -0.05 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 0.06 0.02 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.42 -0.11 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 0.03 0.05 -0.00 0.00 0.00 -0.00 12 7 -0.00 -0.00 0.00 -0.03 -0.05 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 0.72 -0.00 0.01 -0.00 -0.00 0.00 0.00 23 1 -0.37 -0.32 0.05 -0.00 0.01 0.00 -0.00 -0.00 0.00 24 1 0.37 0.32 0.05 -0.00 0.01 -0.00 0.00 0.00 0.00 25 1 -0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 0.00 0.00 0.03 0.04 -0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.03 0.05 0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.12 0.14 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.23 -0.00 0.00 -0.00 0.00 -0.03 31 1 0.00 0.00 -0.00 0.11 0.54 -0.00 0.00 0.00 0.72 32 1 -0.00 0.00 -0.00 -0.30 0.27 0.01 0.43 -0.21 0.07 33 1 0.00 -0.00 -0.00 -0.30 0.27 -0.01 -0.43 0.21 0.07 70 71 72 A' A' A' Frequencies -- 1524.1083 1534.7036 1546.5963 Red. masses -- 1.1155 1.1025 2.0073 Frc consts -- 1.5268 1.5300 2.8289 IR Inten -- 9.0080 8.2946 18.0611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.03 0.00 0.01 0.01 -0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.06 0.00 4 6 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.07 0.07 0.00 5 6 0.01 -0.01 -0.00 0.02 -0.03 -0.00 0.13 -0.15 -0.00 6 6 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.09 0.02 0.00 7 6 0.00 0.00 0.00 0.04 0.01 0.00 0.08 0.04 0.00 8 6 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.03 -0.00 9 8 -0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.03 0.00 10 1 0.05 0.01 -0.00 0.03 0.00 -0.00 0.69 0.16 -0.00 11 6 -0.00 0.01 -0.00 0.01 0.01 0.00 0.02 0.02 -0.00 12 7 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.04 -0.04 0.00 13 6 -0.05 0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 0.00 14 6 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 -0.00 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.03 0.00 16 6 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.05 -0.00 17 6 -0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.00 18 6 0.03 -0.02 0.00 0.00 0.01 0.00 0.03 0.06 0.00 19 1 0.04 -0.01 0.00 -0.01 -0.01 -0.00 -0.09 -0.17 -0.00 20 1 0.07 -0.11 0.00 0.00 -0.01 0.00 0.03 -0.13 0.00 21 6 -0.05 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 22 1 -0.20 0.41 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 23 1 0.49 -0.12 -0.35 -0.02 0.01 0.01 -0.04 0.03 0.03 24 1 0.49 -0.12 0.35 -0.02 0.01 -0.01 -0.04 0.03 -0.03 25 1 0.04 0.06 -0.00 -0.01 -0.02 -0.00 -0.07 -0.16 -0.00 26 1 0.02 0.02 -0.00 0.00 -0.01 -0.00 0.05 -0.14 0.00 27 1 -0.02 -0.04 0.00 0.01 0.02 -0.00 0.02 0.04 0.00 28 1 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 0.19 -0.00 29 1 -0.02 0.04 0.00 -0.06 0.07 -0.00 -0.24 0.36 0.00 30 1 0.00 0.01 0.00 -0.06 0.01 -0.00 0.04 0.09 -0.00 31 1 -0.00 0.00 -0.00 -0.06 -0.28 -0.00 0.01 0.07 0.00 32 1 0.01 0.01 0.01 0.40 0.36 0.39 -0.09 -0.11 -0.10 33 1 0.01 0.01 -0.01 0.40 0.36 -0.39 -0.09 -0.11 0.10 73 74 75 A' A' A' Frequencies -- 1560.2739 1623.7748 1636.1214 Red. masses -- 2.4721 5.6091 3.6212 Frc consts -- 3.5458 8.7135 5.7112 IR Inten -- 56.2516 22.5120 14.2999 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 0.00 -0.02 -0.00 2 8 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.04 -0.02 0.00 3 6 -0.00 -0.04 0.00 -0.06 0.03 0.00 -0.21 -0.02 0.00 4 6 -0.03 0.04 -0.00 0.07 -0.00 0.00 0.24 0.05 0.00 5 6 0.06 -0.08 0.00 -0.03 0.01 0.00 -0.08 -0.07 -0.00 6 6 -0.03 0.02 -0.00 0.01 0.00 -0.00 0.07 0.13 0.00 7 6 0.03 0.03 0.00 -0.01 0.01 0.00 -0.08 -0.01 -0.00 8 6 0.00 0.00 0.00 0.02 -0.06 -0.00 0.08 -0.09 0.00 9 8 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.03 0.03 -0.00 10 1 0.23 0.06 -0.00 0.15 0.04 0.00 0.56 0.18 0.00 11 6 0.00 -0.02 -0.00 -0.07 -0.04 -0.00 -0.10 -0.12 0.00 12 7 -0.01 -0.05 0.00 0.08 0.04 -0.00 0.06 0.09 0.00 13 6 -0.01 0.16 0.00 -0.31 -0.05 -0.00 0.06 -0.04 -0.00 14 6 0.11 -0.11 -0.00 0.18 -0.06 0.00 -0.04 0.07 0.00 15 6 -0.11 -0.08 -0.00 -0.18 -0.09 0.00 0.02 -0.05 -0.00 16 6 0.02 0.14 0.00 0.32 -0.01 0.00 -0.06 0.05 -0.00 17 6 0.08 -0.07 0.00 -0.21 0.08 0.00 0.06 -0.07 0.00 18 6 -0.08 -0.09 0.00 0.21 0.12 -0.00 -0.03 0.02 -0.00 19 1 0.15 0.35 -0.00 -0.03 -0.33 0.00 -0.04 0.01 -0.00 20 1 -0.15 0.35 -0.00 0.02 -0.32 0.00 -0.06 0.13 -0.00 21 6 -0.00 -0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 22 1 0.02 -0.07 -0.00 0.10 -0.28 -0.00 -0.02 0.05 0.00 23 1 -0.03 -0.02 0.02 -0.14 0.13 0.12 0.03 -0.04 -0.03 24 1 -0.03 -0.02 -0.02 -0.14 0.13 -0.12 0.03 -0.04 0.03 25 1 0.14 0.41 0.00 -0.00 0.26 -0.00 0.06 0.03 -0.00 26 1 -0.22 0.49 0.00 0.01 0.25 -0.00 0.06 -0.12 -0.00 27 1 0.00 -0.01 -0.00 -0.04 0.01 0.00 0.01 0.20 -0.00 28 1 -0.02 0.07 -0.00 -0.00 -0.02 -0.00 -0.09 -0.20 -0.00 29 1 -0.11 0.15 -0.00 -0.01 -0.03 -0.00 -0.14 -0.01 -0.00 30 1 0.01 0.04 0.00 -0.13 -0.02 0.00 -0.48 0.00 0.00 31 1 -0.00 0.01 -0.00 0.01 0.03 0.00 0.02 0.09 -0.00 32 1 -0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.02 0.10 0.05 33 1 -0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.02 0.10 -0.05 76 77 78 A' A' A' Frequencies -- 1655.0681 1682.4563 1686.4682 Red. masses -- 5.5490 3.8708 6.0491 Frc consts -- 8.9557 6.4557 10.1367 IR Inten -- 96.4188 26.1226 133.2308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 2 8 0.02 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 3 6 -0.13 -0.11 -0.00 0.01 -0.18 0.00 -0.06 0.02 0.00 4 6 0.15 0.06 -0.00 -0.02 0.08 -0.00 0.07 -0.02 -0.00 5 6 -0.04 -0.07 -0.00 0.06 -0.18 -0.00 -0.06 0.09 0.00 6 6 0.08 0.13 -0.00 0.04 0.22 -0.00 0.03 -0.07 0.00 7 6 -0.14 -0.10 0.00 0.01 -0.15 0.00 -0.13 -0.03 -0.00 8 6 0.12 0.09 -0.00 -0.06 0.25 -0.00 0.13 -0.04 -0.00 9 8 -0.03 -0.02 0.00 0.04 -0.05 0.00 -0.04 0.00 -0.00 10 1 0.03 0.00 -0.00 -0.72 -0.19 0.00 0.23 0.02 -0.00 11 6 0.14 0.17 -0.00 -0.01 0.03 -0.00 0.25 0.30 0.00 12 7 -0.09 -0.11 0.00 0.02 0.03 0.00 -0.18 -0.22 -0.00 13 6 -0.00 0.11 0.00 -0.04 -0.07 -0.00 -0.02 -0.06 -0.00 14 6 0.04 -0.19 -0.00 -0.01 0.08 -0.00 -0.03 0.15 0.00 15 6 0.05 0.21 0.00 -0.03 -0.09 0.00 -0.06 -0.18 -0.00 16 6 0.03 -0.16 -0.00 0.01 0.06 -0.00 0.01 0.13 0.00 17 6 -0.08 0.21 -0.00 0.01 -0.07 0.00 0.04 -0.18 -0.00 18 6 -0.03 -0.16 0.00 0.04 0.09 0.00 0.05 0.19 0.00 19 1 0.13 0.11 -0.00 -0.06 -0.09 -0.00 -0.15 -0.16 -0.00 20 1 0.18 -0.24 0.00 -0.06 0.05 -0.00 -0.15 0.15 -0.00 21 6 -0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 22 1 0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 23 1 -0.03 0.05 0.04 0.00 -0.01 -0.00 0.01 -0.02 -0.01 24 1 -0.03 0.05 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.01 25 1 -0.20 -0.24 -0.00 0.07 0.10 0.00 0.15 0.19 0.00 26 1 -0.20 0.22 0.00 0.09 -0.08 0.00 0.10 -0.06 -0.00 27 1 -0.07 -0.39 0.00 -0.03 -0.04 -0.00 -0.06 -0.55 -0.00 28 1 -0.08 -0.18 0.00 -0.18 -0.22 0.00 0.08 0.04 0.00 29 1 -0.10 -0.00 0.00 -0.17 0.11 0.00 0.07 -0.08 0.00 30 1 -0.24 0.03 -0.00 0.01 0.09 -0.00 -0.07 -0.03 0.00 31 1 0.00 0.06 0.00 -0.01 0.00 0.00 0.01 0.02 -0.00 32 1 -0.00 0.03 0.02 0.01 -0.04 -0.02 -0.01 0.03 0.02 33 1 -0.00 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.03 -0.02 79 80 81 A' A' A' Frequencies -- 3018.6354 3041.4667 3072.8671 Red. masses -- 1.0354 1.0378 1.0861 Frc consts -- 5.5586 5.6560 6.0422 IR Inten -- 78.1662 46.0134 69.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -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 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 10 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 0.13 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.00 12 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.40 -0.15 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 0.30 -0.21 0.52 -0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 0.30 -0.21 -0.52 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 26 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.00 27 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.93 -0.34 -0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -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 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 1 0.28 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.26 -0.27 0.56 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.26 -0.27 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A" A" A' Frequencies -- 3075.3120 3091.8866 3125.4865 Red. masses -- 1.1064 1.1008 1.1005 Frc consts -- 6.1653 6.2003 6.3342 IR Inten -- 47.1670 20.2701 17.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.09 -0.01 0.00 22 1 0.00 -0.00 0.00 0.00 0.00 -0.02 0.84 0.34 0.00 23 1 -0.00 0.00 -0.00 0.35 -0.25 0.56 0.12 -0.10 0.24 24 1 0.00 -0.00 -0.00 -0.35 0.25 0.56 0.12 -0.10 -0.24 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 -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 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.29 -0.29 0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.29 0.29 0.57 0.00 0.00 0.00 -0.00 -0.00 -0.00 85 86 87 A' A' A' Frequencies -- 3140.7755 3157.2331 3173.7658 Red. masses -- 1.0693 1.0989 1.0882 Frc consts -- 6.2148 6.4538 6.4583 IR Inten -- 405.6118 24.0262 21.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 8 0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.19 0.97 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.04 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 20 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 25 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.84 -0.45 -0.00 26 1 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.26 -0.14 -0.00 27 1 -0.13 0.03 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 28 1 -0.03 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 29 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.02 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 31 1 0.01 -0.00 -0.00 0.95 -0.12 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.01 0.06 0.07 -0.16 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.06 0.07 0.16 0.00 0.00 -0.00 88 89 90 A' A' A' Frequencies -- 3182.0302 3182.7781 3204.1073 Red. masses -- 1.0873 1.0885 1.0916 Frc consts -- 6.4862 6.4965 6.6030 IR Inten -- 7.3907 21.8844 5.4742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 5 6 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.07 0.03 -0.00 -0.00 0.00 -0.00 0.01 -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 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 0.05 0.00 -0.00 0.03 -0.00 0.01 -0.03 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.04 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.07 -0.04 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 -0.00 -0.29 0.16 -0.00 0.04 -0.02 -0.00 20 1 -0.03 -0.02 0.00 0.81 0.47 -0.00 -0.03 -0.02 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.25 -0.14 0.00 26 1 -0.01 -0.00 0.00 0.05 0.03 -0.00 0.80 0.46 -0.00 27 1 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 -0.02 0.00 28 1 0.83 -0.39 0.00 0.03 -0.01 -0.00 -0.07 0.03 -0.00 29 1 -0.31 -0.22 0.00 -0.01 -0.01 -0.00 -0.16 -0.12 -0.00 30 1 -0.01 0.06 0.00 -0.00 0.00 -0.00 -0.01 0.08 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -- 3204.9344 3208.6202 3226.1819 Red. masses -- 1.0920 1.0934 1.0922 Frc consts -- 6.6087 6.6325 6.6977 IR Inten -- 29.1380 8.0150 13.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.00 0.00 -0.00 0.00 0.01 -0.08 -0.00 5 6 -0.06 -0.04 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.00 6 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.07 0.04 -0.00 0.00 -0.00 0.00 19 1 0.02 -0.01 -0.00 0.82 -0.46 -0.00 -0.00 0.00 0.00 20 1 -0.01 -0.00 0.00 0.28 0.17 -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 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.06 -0.03 -0.00 -0.04 0.02 0.00 0.00 -0.00 0.00 26 1 0.19 0.11 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 27 1 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 1 0.33 -0.16 0.00 -0.01 0.00 0.00 0.07 -0.04 0.00 29 1 0.67 0.49 0.00 -0.01 -0.00 -0.00 0.28 0.21 0.00 30 1 0.03 -0.35 0.00 -0.00 0.01 0.00 -0.08 0.92 -0.00 31 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 32 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 33 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1357.948859 11375.403734 12710.634122 X -0.080261 0.996774 0.000000 Y 0.996774 0.080261 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06378 0.00761 0.00681 Rotational constants (GHZ): 1.32902 0.15865 0.14199 2 imaginary frequencies ignored. Zero-point vibrational energy 704266.2 (Joules/Mol) 168.32367 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.52 92.63 112.11 167.37 221.31 (Kelvin) 256.34 301.53 327.93 346.58 404.77 423.50 480.15 508.77 534.56 536.43 603.92 708.59 712.85 740.13 748.51 802.86 844.93 845.30 898.21 946.14 1032.94 1045.76 1061.73 1111.50 1139.60 1187.07 1195.45 1223.80 1231.07 1264.04 1272.03 1347.81 1369.33 1390.05 1424.22 1445.34 1465.57 1489.55 1546.13 1607.15 1642.24 1659.60 1705.58 1729.52 1741.14 1764.41 1774.54 1789.80 1841.81 1873.02 1913.67 1932.57 1946.60 2003.93 2037.68 2076.44 2104.35 2128.43 2155.19 2179.18 2183.68 2188.18 2192.85 2208.10 2225.21 2244.89 2336.25 2354.01 2381.27 2420.68 2426.45 4343.14 4375.99 4421.17 4424.69 4448.54 4496.88 4518.88 4542.55 4566.34 4578.23 4579.31 4610.00 4611.19 4616.49 4641.76 Zero-point correction= 0.268241 (Hartree/Particle) Thermal correction to Energy= 0.282718 Thermal correction to Enthalpy= 0.283662 Thermal correction to Gibbs Free Energy= 0.226446 Sum of electronic and zero-point Energies= -785.548816 Sum of electronic and thermal Energies= -785.534339 Sum of electronic and thermal Enthalpies= -785.533395 Sum of electronic and thermal Free Energies= -785.590611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 177.408 58.110 120.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.640 Vibrational 175.631 52.148 44.441 Vibration 1 0.594 1.981 5.330 Vibration 2 0.597 1.971 4.318 Vibration 3 0.599 1.964 3.943 Vibration 4 0.608 1.936 3.160 Vibration 5 0.619 1.898 2.624 Vibration 6 0.629 1.869 2.348 Vibration 7 0.642 1.826 2.047 Vibration 8 0.651 1.798 1.895 Vibration 9 0.658 1.778 1.796 Vibration 10 0.681 1.708 1.526 Vibration 11 0.689 1.684 1.449 Vibration 12 0.715 1.608 1.242 Vibration 13 0.730 1.568 1.150 Vibration 14 0.743 1.531 1.073 Vibration 15 0.744 1.528 1.068 Vibration 16 0.782 1.427 0.893 Vibration 17 0.848 1.267 0.677 Vibration 18 0.851 1.260 0.670 Vibration 19 0.869 1.218 0.623 Vibration 20 0.875 1.205 0.609 Vibration 21 0.914 1.122 0.528 Vibration 22 0.944 1.059 0.472 Vibration 23 0.945 1.058 0.472 Q Log10(Q) Ln(Q) Total Bot 0.695449-104 -104.157735 -239.832047 Total V=0 0.167641D+20 19.224379 44.265769 Vib (Bot) 0.942179-119 -119.025867 -274.067186 Vib (Bot) 1 0.536261D+01 0.729377 1.679451 Vib (Bot) 2 0.320573D+01 0.505927 1.164940 Vib (Bot) 3 0.264384D+01 0.422236 0.972234 Vib (Bot) 4 0.175818D+01 0.245063 0.564278 Vib (Bot) 5 0.131675D+01 0.119505 0.275169 Vib (Bot) 6 0.112806D+01 0.052331 0.120497 Vib (Bot) 7 0.947867D+00 -0.023253 -0.053542 Vib (Bot) 8 0.864934D+00 -0.063017 -0.145102 Vib (Bot) 9 0.813679D+00 -0.089547 -0.206189 Vib (Bot) 10 0.682925D+00 -0.165627 -0.381371 Vib (Bot) 11 0.648140D+00 -0.188331 -0.433649 Vib (Bot) 12 0.558601D+00 -0.252898 -0.582320 Vib (Bot) 13 0.520528D+00 -0.283556 -0.652911 Vib (Bot) 14 0.489502D+00 -0.310246 -0.714367 Vib (Bot) 15 0.487361D+00 -0.312149 -0.718749 Vib (Bot) 16 0.418401D+00 -0.378407 -0.871315 Vib (Bot) 17 0.335930D+00 -0.473751 -1.090851 Vib (Bot) 18 0.333055D+00 -0.477484 -1.099448 Vib (Bot) 19 0.315382D+00 -0.501163 -1.153971 Vib (Bot) 20 0.310202D+00 -0.508356 -1.170532 Vib (Bot) 21 0.279064D+00 -0.554296 -1.276313 Vib (Bot) 22 0.257591D+00 -0.589069 -1.356381 Vib (Bot) 23 0.257413D+00 -0.589370 -1.357075 Vib (V=0) 0.227116D+05 4.356248 10.030631 Vib (V=0) 1 0.588587D+01 0.769811 1.772555 Vib (V=0) 2 0.374449D+01 0.573393 1.320285 Vib (V=0) 3 0.319071D+01 0.503887 1.160243 Vib (V=0) 4 0.232789D+01 0.366963 0.844963 Vib (V=0) 5 0.190849D+01 0.280690 0.646312 Vib (V=0) 6 0.173390D+01 0.239025 0.550374 Vib (V=0) 7 0.157166D+01 0.196358 0.452131 Vib (V=0) 8 0.149905D+01 0.175818 0.404835 Vib (V=0) 9 0.145503D+01 0.162871 0.375023 Vib (V=0) 10 0.134640D+01 0.129173 0.297431 Vib (V=0) 11 0.131859D+01 0.120109 0.276561 Vib (V=0) 12 0.124969D+01 0.096802 0.222896 Vib (V=0) 13 0.122177D+01 0.086989 0.200299 Vib (V=0) 14 0.119972D+01 0.079081 0.182091 Vib (V=0) 15 0.119823D+01 0.078539 0.180843 Vib (V=0) 16 0.115197D+01 0.061440 0.141470 Vib (V=0) 17 0.110237D+01 0.042327 0.097462 Vib (V=0) 18 0.110077D+01 0.041697 0.096011 Vib (V=0) 19 0.109116D+01 0.037887 0.087238 Vib (V=0) 20 0.108841D+01 0.036792 0.084717 Vib (V=0) 21 0.107261D+01 0.030440 0.070091 Vib (V=0) 22 0.106245D+01 0.026310 0.060580 Vib (V=0) 23 0.106237D+01 0.026276 0.060503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167777 18.807003 Rotational 0.501596D+07 6.700354 15.428136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023714 0.000000000 -0.000012661 2 8 -0.000044416 0.000000000 -0.000044421 3 6 0.000014695 -0.000000000 0.000031234 4 6 0.000011165 -0.000000000 -0.000008048 5 6 0.000030677 -0.000000000 0.000018462 6 6 -0.000008170 0.000000000 -0.000001987 7 6 0.000024045 -0.000000000 -0.000000111 8 6 -0.000000037 -0.000000000 -0.000003877 9 8 0.000020391 -0.000000000 0.000026216 10 1 -0.000024024 0.000000000 -0.000005245 11 6 -0.000015928 0.000000000 -0.000014807 12 7 0.000007988 -0.000000000 -0.000010067 13 6 -0.000005800 0.000000000 -0.000017863 14 6 0.000012883 -0.000000000 0.000004682 15 6 0.000006341 -0.000000000 0.000008288 16 6 -0.000000839 0.000000000 -0.000004859 17 6 -0.000003417 0.000000000 0.000006226 18 6 -0.000015283 0.000000000 -0.000005781 19 1 0.000001666 -0.000000000 0.000003593 20 1 -0.000002345 0.000000000 -0.000002106 21 6 0.000004091 -0.000000000 0.000004438 22 1 0.000001176 -0.000000000 -0.000004320 23 1 0.000000072 0.000003991 -0.000003979 24 1 0.000000072 -0.000003991 -0.000003979 25 1 0.000002902 -0.000000000 0.000001264 26 1 -0.000001995 0.000000000 0.000005122 27 1 0.000007050 -0.000000000 -0.000001453 28 1 0.000007645 -0.000000000 0.000001713 29 1 0.000001803 -0.000000000 0.000009952 30 1 0.000000777 0.000000000 0.000007130 31 1 0.000001646 -0.000000000 -0.000000808 32 1 -0.000005559 -0.000002607 0.000009027 33 1 -0.000005559 0.000002607 0.000009027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044421 RMS 0.000011022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086112 RMS 0.000014018 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 --- -0.00703 -0.00004 0.00392 0.01127 0.01352 Eigenvalues --- 0.01433 0.01550 0.01587 0.01651 0.01803 Eigenvalues --- 0.01871 0.01936 0.02075 0.02263 0.02287 Eigenvalues --- 0.02382 0.02413 0.02448 0.02616 0.02665 Eigenvalues --- 0.02837 0.02858 0.03033 0.03052 0.04385 Eigenvalues --- 0.05966 0.06106 0.07639 0.09062 0.09152 Eigenvalues --- 0.11297 0.11388 0.11673 0.12068 0.12183 Eigenvalues --- 0.12496 0.12513 0.13004 0.13533 0.13855 Eigenvalues --- 0.14340 0.14909 0.17687 0.18077 0.18488 Eigenvalues --- 0.18756 0.19031 0.19086 0.19281 0.19512 Eigenvalues --- 0.19695 0.20615 0.20952 0.21636 0.22079 Eigenvalues --- 0.26192 0.27444 0.27869 0.30189 0.31333 Eigenvalues --- 0.32245 0.32606 0.32764 0.33194 0.33251 Eigenvalues --- 0.33734 0.33933 0.34679 0.34872 0.35079 Eigenvalues --- 0.35559 0.35874 0.35973 0.36174 0.36432 Eigenvalues --- 0.36494 0.36787 0.38128 0.39266 0.39905 Eigenvalues --- 0.41509 0.42031 0.43804 0.45796 0.46353 Eigenvalues --- 0.46786 0.49571 0.50552 0.51865 0.54566 Eigenvalues --- 0.58314 0.67445 0.81603 Eigenvalue 1 is -7.03D-03 should be greater than 0.000000 Eigenvector: D38 D39 D37 D43 D36 1 0.70690 0.65766 0.14554 0.10878 0.10026 D50 D41 D46 D51 D42 1 -0.07183 0.05877 -0.05442 -0.04763 0.04375 Eigenvalue 2 is -4.17D-05 should be greater than 0.000000 Eigenvector: D65 D64 D63 D62 D61 1 0.42288 0.42288 0.41209 0.39852 0.39852 D60 D55 D59 D58 D53 1 0.38772 0.03276 -0.03208 -0.03038 0.03025 Angle between quadratic step and forces= 23.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67633 -0.00000 0.00000 -0.00002 -0.00002 2.67632 R2 2.06266 -0.00000 0.00000 -0.00000 -0.00000 2.06266 R3 2.07637 -0.00001 0.00000 -0.00002 -0.00002 2.07635 R4 2.07637 -0.00001 0.00000 -0.00002 -0.00002 2.07635 R5 2.57478 0.00009 0.00000 0.00015 0.00015 2.57493 R6 2.62877 0.00004 0.00000 0.00006 0.00006 2.62883 R7 2.68307 -0.00000 0.00000 0.00000 0.00000 2.68308 R8 2.65940 0.00004 0.00000 0.00008 0.00008 2.65948 R9 2.04883 -0.00001 0.00000 -0.00001 -0.00001 2.04882 R10 2.60812 -0.00002 0.00000 -0.00003 -0.00003 2.60809 R11 2.05168 -0.00000 0.00000 -0.00001 -0.00001 2.05167 R12 2.67270 -0.00002 0.00000 -0.00004 -0.00004 2.67266 R13 2.05469 0.00001 0.00000 0.00002 0.00002 2.05471 R14 2.67715 0.00000 0.00000 0.00003 0.00003 2.67718 R15 2.74000 -0.00004 0.00000 -0.00006 -0.00006 2.73994 R16 2.53016 0.00001 0.00000 -0.00002 -0.00002 2.53014 R17 1.89028 -0.00001 0.00000 -0.00002 -0.00002 1.89026 R18 2.44427 -0.00001 0.00000 -0.00001 -0.00001 2.44426 R19 2.07245 0.00001 0.00000 0.00002 0.00002 2.07247 R20 2.66192 -0.00001 0.00000 -0.00004 -0.00004 2.66188 R21 2.66111 0.00002 0.00000 0.00004 0.00004 2.66115 R22 2.65017 0.00001 0.00000 0.00003 0.00003 2.65020 R23 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R24 2.05174 -0.00000 0.00000 -0.00001 -0.00001 2.05173 R25 2.65411 -0.00000 0.00000 -0.00000 -0.00000 2.65411 R26 2.05634 0.00000 0.00000 0.00001 0.00001 2.05635 R27 2.64350 0.00000 0.00000 0.00000 0.00000 2.64350 R28 2.85380 -0.00001 0.00000 -0.00001 -0.00001 2.85378 R29 2.63247 0.00000 0.00000 0.00001 0.00001 2.63248 R30 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 R31 2.05242 -0.00000 0.00000 -0.00001 -0.00001 2.05241 R32 2.06815 -0.00000 0.00000 -0.00001 -0.00001 2.06814 R33 2.07370 -0.00000 0.00000 -0.00001 -0.00001 2.07369 R34 2.07370 -0.00000 0.00000 -0.00001 -0.00001 2.07369 A1 1.84752 0.00000 0.00000 0.00001 0.00001 1.84753 A2 1.94901 -0.00001 0.00000 -0.00003 -0.00003 1.94898 A3 1.94901 -0.00001 0.00000 -0.00003 -0.00003 1.94898 A4 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A5 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A6 1.90305 0.00001 0.00000 0.00006 0.00006 1.90311 A7 2.05756 0.00008 0.00000 0.00016 0.00016 2.05773 A8 2.18810 0.00005 0.00000 0.00010 0.00010 2.18819 A9 2.00509 -0.00002 0.00000 -0.00003 -0.00003 2.00506 A10 2.09000 -0.00003 0.00000 -0.00007 -0.00007 2.08993 A11 2.10891 0.00001 0.00000 0.00004 0.00004 2.10895 A12 2.09401 -0.00000 0.00000 -0.00004 -0.00004 2.09397 A13 2.08026 -0.00001 0.00000 -0.00000 -0.00000 2.08026 A14 2.09382 -0.00000 0.00000 -0.00001 -0.00001 2.09380 A15 2.08423 0.00001 0.00000 0.00006 0.00006 2.08429 A16 2.10514 -0.00001 0.00000 -0.00005 -0.00005 2.10509 A17 2.10446 -0.00001 0.00000 -0.00002 -0.00002 2.10443 A18 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A19 2.07330 0.00001 0.00000 0.00003 0.00003 2.07333 A20 2.08778 0.00003 0.00000 0.00006 0.00006 2.08784 A21 2.08401 0.00001 0.00000 0.00002 0.00002 2.08402 A22 2.11139 -0.00004 0.00000 -0.00008 -0.00008 2.11132 A23 2.08141 0.00001 0.00000 0.00001 0.00001 2.08141 A24 2.06028 -0.00000 0.00000 -0.00001 -0.00001 2.06027 A25 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A26 1.85772 0.00004 0.00000 0.00014 0.00014 1.85786 A27 2.13740 -0.00003 0.00000 -0.00002 -0.00002 2.13737 A28 2.01453 0.00001 0.00000 0.00000 0.00000 2.01453 A29 2.13126 0.00002 0.00000 0.00002 0.00002 2.13128 A30 2.15618 0.00002 0.00000 0.00006 0.00006 2.15624 A31 2.19207 0.00001 0.00000 0.00000 0.00000 2.19207 A32 2.03065 -0.00001 0.00000 -0.00001 -0.00001 2.03064 A33 2.06046 0.00000 0.00000 0.00001 0.00001 2.06047 A34 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10214 A35 2.10821 0.00000 0.00000 0.00001 0.00001 2.10822 A36 2.07284 -0.00000 0.00000 -0.00001 -0.00001 2.07283 A37 2.12316 -0.00001 0.00000 -0.00002 -0.00002 2.12313 A38 2.07794 0.00000 0.00000 0.00001 0.00001 2.07795 A39 2.08209 0.00000 0.00000 0.00001 0.00001 2.08210 A40 2.05337 0.00001 0.00000 0.00004 0.00004 2.05341 A41 2.10811 -0.00001 0.00000 -0.00004 -0.00004 2.10806 A42 2.12171 -0.00000 0.00000 0.00001 0.00001 2.12171 A43 2.11482 -0.00000 0.00000 -0.00001 -0.00001 2.11481 A44 2.08573 0.00000 0.00000 0.00003 0.00003 2.08575 A45 2.08264 -0.00000 0.00000 -0.00002 -0.00002 2.08263 A46 2.11243 -0.00000 0.00000 -0.00001 -0.00001 2.11242 A47 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A48 2.10443 0.00000 0.00000 -0.00001 -0.00001 2.10442 A49 1.94421 -0.00000 0.00000 -0.00002 -0.00002 1.94419 A50 1.94506 -0.00000 0.00000 -0.00002 -0.00002 1.94504 A51 1.94506 -0.00000 0.00000 -0.00002 -0.00002 1.94504 A52 1.87967 0.00000 0.00000 0.00003 0.00003 1.87969 A53 1.87967 0.00000 0.00000 0.00003 0.00003 1.87969 A54 1.86652 0.00000 0.00000 0.00000 0.00000 1.86652 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06798 -0.00000 0.00000 -0.00001 -0.00001 -1.06799 D3 1.06798 0.00000 0.00000 0.00001 0.00001 1.06799 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -1.04182 0.00000 0.00000 0.00001 0.00001 -1.04181 D62 1.04182 -0.00000 0.00000 -0.00001 -0.00001 1.04181 D63 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D64 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 D65 -2.09977 -0.00000 0.00000 -0.00001 -0.00001 -2.09978 D66 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D67 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-3.111197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4163 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3625 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4198 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4073 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3802 -DE/DX = 0.0 ! ! R11 R(5,29) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4143 -DE/DX = 0.0 ! ! R13 R(6,28) 1.0873 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4167 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4499 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3389 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0003 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2935 -DE/DX = 0.0 ! ! R19 R(11,27) 1.0967 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4086 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4082 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4024 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3896 -DE/DX = 0.0 ! ! R24 R(14,26) 1.0857 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4045 -DE/DX = 0.0 ! ! R26 R(15,25) 1.0882 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3989 -DE/DX = 0.0 ! ! R28 R(16,21) 1.5102 -DE/DX = 0.0 ! ! R29 R(17,18) 1.393 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0875 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0861 -DE/DX = 0.0 ! ! R32 R(21,22) 1.0944 -DE/DX = 0.0 ! ! R33 R(21,23) 1.0974 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,31) 105.8551 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.6701 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.6701 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.2637 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.2637 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.0368 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8895 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 125.3687 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.8832 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7481 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.8316 -DE/DX = 0.0 ! ! A12 A(3,4,30) 119.978 -DE/DX = 0.0 ! ! A13 A(5,4,30) 119.1904 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9668 -DE/DX = 0.0 ! ! A15 A(4,5,29) 119.4176 -DE/DX = 0.0 ! ! A16 A(6,5,29) 120.6156 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5764 -DE/DX = 0.0 ! ! A18 A(5,6,28) 120.6323 -DE/DX = 0.0 ! ! A19 A(7,6,28) 118.7912 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6212 -DE/DX = 0.0 ! ! A21 A(6,7,11) 119.4048 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.974 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.2558 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.0453 -DE/DX = 0.0 ! ! A25 A(7,8,9) 122.6988 -DE/DX = 0.0 ! ! A26 A(8,9,10) 106.4396 -DE/DX = 0.0 ! ! A27 A(7,11,12) 122.4639 -DE/DX = 0.0 ! ! A28 A(7,11,27) 115.4239 -DE/DX = 0.0 ! ! A29 A(12,11,27) 122.1122 -DE/DX = 0.0 ! ! A30 A(11,12,13) 123.5403 -DE/DX = 0.0 ! ! A31 A(12,13,14) 125.5964 -DE/DX = 0.0 ! ! A32 A(12,13,18) 116.3479 -DE/DX = 0.0 ! ! A33 A(14,13,18) 118.0557 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.4434 -DE/DX = 0.0 ! ! A35 A(13,14,26) 120.7914 -DE/DX = 0.0 ! ! A36 A(15,14,26) 118.7652 -DE/DX = 0.0 ! ! A37 A(14,15,16) 121.648 -DE/DX = 0.0 ! ! A38 A(14,15,25) 119.057 -DE/DX = 0.0 ! ! A39 A(16,15,25) 119.295 -DE/DX = 0.0 ! ! A40 A(15,16,17) 117.6495 -DE/DX = 0.0 ! ! A41 A(15,16,21) 120.7858 -DE/DX = 0.0 ! ! A42 A(17,16,21) 121.5648 -DE/DX = 0.0 ! ! A43 A(16,17,18) 121.17 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.5034 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.3266 -DE/DX = 0.0 ! ! A46 A(13,18,17) 121.0335 -DE/DX = 0.0 ! ! A47 A(13,18,19) 118.3917 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.5748 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.3948 -DE/DX = 0.0 ! ! A50 A(16,21,23) 111.4437 -DE/DX = 0.0 ! ! A51 A(16,21,24) 111.4437 -DE/DX = 0.0 ! ! A52 A(22,21,23) 107.6969 -DE/DX = 0.0 ! ! A53 A(22,21,24) 107.6969 -DE/DX = 0.0 ! ! A54 A(23,21,24) 106.9438 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.1908 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 61.1908 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,29) 180.0 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(30,4,5,29) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,28) 180.0 -DE/DX = 0.0 ! ! D20 D(29,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(29,5,6,28) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D24 D(28,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(28,6,7,11) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 180.0 -DE/DX = 0.0 ! ! D31 D(6,7,11,27) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(8,7,11,27) 180.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 180.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(27,11,12,13) 0.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,26) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(18,13,14,26) 180.0 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) 180.0 -DE/DX = 0.0 ! ! D45 D(12,13,18,19) 0.0 -DE/DX = 0.0 ! ! D46 D(14,13,18,17) 0.0 -DE/DX = 0.0 ! ! D47 D(14,13,18,19) 180.0 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D49 D(13,14,15,25) 180.0 -DE/DX = 0.0 ! ! D50 D(26,14,15,16) 180.0 -DE/DX = 0.0 ! ! D51 D(26,14,15,25) 0.0 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D53 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D54 D(25,15,16,17) 180.0 -DE/DX = 0.0 ! ! D55 D(25,15,16,21) 0.0 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D59 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D60 D(15,16,21,22) 180.0 -DE/DX = 0.0 ! ! D61 D(15,16,21,23) -59.6922 -DE/DX = 0.0 ! ! D62 D(15,16,21,24) 59.6922 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) 0.0 -DE/DX = 0.0 ! ! D64 D(17,16,21,23) 120.3078 -DE/DX = 0.0 ! ! D65 D(17,16,21,24) -120.3078 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.0 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) 180.0 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.764822D+00 0.194398D+01 0.648443D+01 x 0.757374D+00 0.192505D+01 0.642128D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.106478D+00 0.270640D+00 0.902759D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.202148D+03 0.299552D+02 0.333297D+02 aniso 0.251840D+03 0.373188D+02 0.415228D+02 xx 0.181068D+03 0.268316D+02 0.298541D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.689817D+02 0.102220D+02 0.113736D+02 zx -0.125050D+02 -0.185305D+01 -0.206180D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.356394D+03 0.528121D+02 0.587614D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.62582965 0.00000000 0.00492897 8 -3.24914843 0.00000001 0.53497177 6 -3.97899054 0.00000001 3.00415077 6 -2.35461248 0.00000001 5.07099490 6 -3.30782119 0.00000001 7.55369704 6 -5.88409356 0.00000001 7.96003280 6 -7.58556038 0.00000001 5.89888007 6 -6.63316906 0.00000001 3.39686688 8 -8.13681098 0.00000001 1.36197818 1 -9.91284424 0.00000002 2.00918110 6 -10.28280765 0.00000002 6.38101567 7 -11.93723130 0.00000002 4.58175202 6 -14.56595215 0.00000002 5.00084242 6 -15.75491784 0.00000002 7.38157342 6 -18.37470822 0.00000002 7.56041661 6 -19.91796764 0.00000003 5.40109649 6 -18.72618626 0.00000003 3.04149072 6 -16.10138043 0.00000002 2.84077921 1 -15.19515714 0.00000002 0.99925753 1 -19.86639538 0.00000003 1.33177440 6 -22.76188920 0.00000003 5.63828258 1 -23.67376812 0.00000003 3.78201605 1 -23.43642906 -1.66635487 6.67196641 1 -23.43642905 1.66635493 6.67196641 1 -19.24868670 0.00000003 9.42178509 1 -14.64737795 0.00000002 9.10870230 1 -10.82929508 0.00000002 8.38011292 1 -6.64278522 0.00000001 9.86951420 1 -2.00062198 0.00000001 9.13503335 1 -0.32666358 0.00000000 4.77924872 1 -0.46642857 0.00000000 -2.05156312 1 0.30986715 1.69079294 0.76453786 1 0.30986714 -1.69079293 0.76453786 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.764822D+00 0.194398D+01 0.648443D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.764822D+00 0.194398D+01 0.648443D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.202148D+03 0.299552D+02 0.333297D+02 aniso 0.251840D+03 0.373188D+02 0.415228D+02 xx 0.356444D+03 0.528195D+02 0.587696D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.689817D+02 0.102220D+02 0.113736D+02 zx -0.121508D+02 -0.180056D+01 -0.200339D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.181019D+03 0.268242D+02 0.298459D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jan- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C15H15O2N E-imine o-vanilin p-toluidine conformer 1\\0,1\C,-0. 0435231016,0.000000002,0.3283127847\O,0.0409673504,0.0000000021,1.7420 435757\C,1.2811072319,0.0000000009,2.3064071034\C,2.4838536879,-0.0000 000004,1.6074624001\C,3.7146242002,-0.0000000016,2.2898716249\C,3.7377 552002,-0.0000000014,3.6698352572\C,2.5323119078,0.,4.4095956042\C,1.2 913617296,0.0000000011,3.7261920291\O,0.1142555242,0.0000000024,4.3642 223285\H,0.3225617203,0.0000000024,5.3425867096\C,2.5862513945,0.00000 00001,5.8585372737\N,1.5215099768,0.0000000013,6.5929397208\C,1.547460 7388,0.0000000015,8.0013272654\C,2.7074273026,0.0000000005,8.799766368 2\C,2.6081407278,0.0000000008,10.1857746898\C,1.3629108025,0.000000002 2,10.8353984157\C,0.2142218017,0.0000000032,10.0370401571\C,0.30241835 55,0.0000000029,8.6467925437\H,-0.5958198079,0.0000000037,8.0362417154 \H,-0.7657115688,0.0000000043,10.5085790413\C,1.2776851465,0.000000002 5,12.3431550443\H,0.2377774679,0.0000000036,12.6842468452\H,1.76966555 44,-0.8817970384,12.7727833599\H,1.7696655562,0.8817970425,12.77278335 97\H,3.5191546203,-0.0000000001,10.7808906135\H,3.69407847,-0.00000000 06,8.3466297565\H,3.5935653004,-0.0000000008,6.2921868129\H,4.68247479 77,-0.0000000023,4.2080827066\H,4.6395858448,-0.0000000026,1.721367966 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YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 23 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 23 minutes 38.1 seconds. File lengths (MBytes): RWF= 339 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 09:09:42 2024.