Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556548/Gau-20998.inp" -scrdir="/scratch/webmo-13362/556548/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20999. 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 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ----------------------------- C16H13O2N 3,5-diarylisoxazole ----------------------------- 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 O 13 B13 12 A12 11 D11 0 N 11 B14 12 A13 13 D12 0 C 13 B15 12 A14 11 D13 0 C 16 B16 13 A15 12 D14 0 C 17 B17 16 A16 13 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 21 D23 0 H 12 B26 11 A25 15 D24 0 H 5 B27 4 A26 3 D25 0 H 4 B28 3 A27 8 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.54 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 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 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 108. A12 108. A13 108. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 109.47122 A29 109.47122 A30 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 180. D9 -178.39276 D10 180. D11 0. D12 0. D13 -180. D14 -124.76769 D15 -180. D16 0. D17 0. D18 0. D19 -180. D20 -180. D21 -180. D22 -180. D23 -180. D24 180. D25 -180. D26 180. D27 180. D28 -60. D29 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,30) 1.09 estimate D2E/DX2 ! ! R3 R(1,31) 1.09 estimate D2E/DX2 ! ! R4 R(1,32) 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(4,29) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,28) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,15) 1.4245 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,27) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,16) 1.54 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(16,17) 1.4245 estimate D2E/DX2 ! ! R25 R(16,21) 1.4245 estimate D2E/DX2 ! ! R26 R(17,18) 1.4245 estimate D2E/DX2 ! ! R27 R(17,26) 1.09 estimate D2E/DX2 ! ! R28 R(18,19) 1.4245 estimate D2E/DX2 ! ! R29 R(18,25) 1.09 estimate D2E/DX2 ! ! R30 R(19,20) 1.4245 estimate D2E/DX2 ! ! R31 R(19,24) 1.09 estimate D2E/DX2 ! ! R32 R(20,21) 1.4245 estimate D2E/DX2 ! ! R33 R(20,23) 1.09 estimate D2E/DX2 ! ! R34 R(21,22) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,30) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,31) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,32) 109.4712 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.4712 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.4712 estimate D2E/DX2 ! ! A6 A(31,1,32) 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(3,4,29) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,28) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,28) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 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(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,15) 132.0 estimate D2E/DX2 ! ! A28 A(12,11,15) 108.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 108.0 estimate D2E/DX2 ! ! A30 A(11,12,27) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,27) 132.0 estimate D2E/DX2 ! ! A32 A(12,13,14) 108.0 estimate D2E/DX2 ! ! A33 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A34 A(14,13,16) 132.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 108.0 estimate D2E/DX2 ! ! A36 A(11,15,14) 108.0 estimate D2E/DX2 ! ! A37 A(13,16,17) 120.0 estimate D2E/DX2 ! ! A38 A(13,16,21) 120.0 estimate D2E/DX2 ! ! A39 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A40 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A41 A(16,17,26) 120.0 estimate D2E/DX2 ! ! A42 A(18,17,26) 120.0 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A44 A(17,18,25) 120.0 estimate D2E/DX2 ! ! A45 A(19,18,25) 120.0 estimate D2E/DX2 ! ! A46 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A47 A(18,19,24) 120.0 estimate D2E/DX2 ! ! A48 A(20,19,24) 120.0 estimate D2E/DX2 ! ! A49 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A50 A(19,20,23) 120.0 estimate D2E/DX2 ! ! A51 A(21,20,23) 120.0 estimate D2E/DX2 ! ! A52 A(16,21,20) 120.0 estimate D2E/DX2 ! ! A53 A(16,21,22) 120.0 estimate D2E/DX2 ! ! A54 A(20,21,22) 120.0 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 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(2,3,4,29) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,28) -180.0 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(29,4,5,28) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(28,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(28,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -178.3928 estimate D2E/DX2 ! ! D27 D(5,6,11,15) 1.6072 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 1.6072 estimate D2E/DX2 ! ! D29 D(7,6,11,15) -178.3928 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D35 D(6,11,12,27) 0.0 estimate D2E/DX2 ! ! D36 D(15,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(15,11,12,27) 180.0 estimate D2E/DX2 ! ! D38 D(6,11,15,14) 180.0 estimate D2E/DX2 ! ! D39 D(12,11,15,14) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D41 D(11,12,13,16) -180.0 estimate D2E/DX2 ! ! D42 D(27,12,13,14) 180.0 estimate D2E/DX2 ! ! D43 D(27,12,13,16) 0.0 estimate D2E/DX2 ! ! D44 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D45 D(16,13,14,15) 180.0 estimate D2E/DX2 ! ! D46 D(12,13,16,17) -124.7677 estimate D2E/DX2 ! ! D47 D(12,13,16,21) 55.2323 estimate D2E/DX2 ! ! D48 D(14,13,16,17) 55.2323 estimate D2E/DX2 ! ! D49 D(14,13,16,21) -124.7677 estimate D2E/DX2 ! ! D50 D(13,14,15,11) 0.0 estimate D2E/DX2 ! ! D51 D(13,16,17,18) -180.0 estimate D2E/DX2 ! ! D52 D(13,16,17,26) 0.0 estimate D2E/DX2 ! ! D53 D(21,16,17,18) 0.0 estimate D2E/DX2 ! ! D54 D(21,16,17,26) 180.0 estimate D2E/DX2 ! ! D55 D(13,16,21,20) 180.0 estimate D2E/DX2 ! ! D56 D(13,16,21,22) 0.0 estimate D2E/DX2 ! ! D57 D(17,16,21,20) 0.0 estimate D2E/DX2 ! ! D58 D(17,16,21,22) 180.0 estimate D2E/DX2 ! ! D59 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D60 D(16,17,18,25) -180.0 estimate D2E/DX2 ! ! D61 D(26,17,18,19) -180.0 estimate D2E/DX2 ! ! D62 D(26,17,18,25) 0.0 estimate D2E/DX2 ! ! D63 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D64 D(17,18,19,24) 180.0 estimate D2E/DX2 ! ! D65 D(25,18,19,20) 180.0 estimate D2E/DX2 ! ! D66 D(25,18,19,24) 0.0 estimate D2E/DX2 ! ! D67 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D68 D(18,19,20,23) 180.0 estimate D2E/DX2 ! ! D69 D(24,19,20,21) 180.0 estimate D2E/DX2 ! ! D70 D(24,19,20,23) 0.0 estimate D2E/DX2 ! ! D71 D(19,20,21,16) 0.0 estimate D2E/DX2 ! ! D72 D(19,20,21,22) -180.0 estimate D2E/DX2 ! ! D73 D(23,20,21,16) -180.0 estimate D2E/DX2 ! ! D74 D(23,20,21,22) 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= 172 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 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 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 0.000000 4.444500 12 6 0 5.100266 -0.034601 5.868580 13 6 0 6.454988 -0.026294 6.308875 14 8 0 7.292009 0.013441 5.156913 15 7 0 6.454595 0.029692 4.004666 16 6 0 6.775397 -0.058394 7.814833 17 6 0 7.597400 0.952975 8.389850 18 6 0 7.893778 0.923283 9.782861 19 6 0 7.368154 -0.117777 10.600854 20 6 0 6.546151 -1.129146 10.025836 21 6 0 6.249773 -1.099454 8.632826 22 1 0 5.620792 -1.873334 8.192833 23 1 0 6.143954 -1.925745 10.651749 24 1 0 7.594937 -0.140497 11.666759 25 1 0 8.522759 1.697163 10.222853 26 1 0 7.999598 1.749574 7.763938 27 1 0 4.156484 -0.061078 6.413258 28 1 0 4.710312 -0.000000 1.705000 29 1 0 2.532691 -0.000000 0.447750 30 1 0 -1.027662 0.000000 -0.363333 31 1 0 0.513831 0.889981 -0.363333 32 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 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 C 7.775226 6.715534 5.248300 5.034851 3.856769 13 C 9.026044 8.049400 6.561934 6.176467 4.868672 14 O 8.931256 8.157610 6.660783 5.979100 4.569534 15 N 7.596054 6.923585 5.446054 4.633345 3.210362 16 C 10.343163 9.262102 7.807771 7.576657 6.326545 17 C 11.358619 10.300422 8.847332 8.573839 7.299514 18 C 12.604307 11.479110 10.054205 9.878034 8.638990 19 C 12.910525 11.710214 10.323991 10.273043 9.095255 20 C 12.026822 10.808189 9.448322 9.456767 8.334622 21 C 10.714203 9.547024 8.152241 8.084899 6.936619 22 H 10.110648 8.938495 7.583153 7.572046 6.501202 23 H 12.446542 11.189779 9.887926 9.990730 8.941527 24 H 13.921784 12.691170 11.328435 11.324438 10.166278 25 H 13.417321 12.312837 10.891689 10.686079 9.437703 26 H 11.284206 10.309776 8.852232 8.468382 7.168330 27 H 7.642642 6.435852 5.049896 5.139165 4.181944 28 H 5.009398 4.714771 3.454536 2.184034 1.090000 29 H 2.571965 2.742582 2.184034 1.090000 2.184034 30 H 1.090000 2.127933 3.499006 4.036116 5.460037 31 H 1.090000 2.127933 2.870214 2.912384 4.266195 32 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 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.567982 2.964702 4.389136 5.023698 2.597531 13 C 3.764230 4.368028 5.790030 6.447881 4.009680 14 O 3.824662 4.821249 6.173608 7.000003 4.770072 15 N 2.708613 3.940584 5.166204 6.103379 4.189182 16 C 5.118609 5.454880 6.865586 7.358697 4.844646 17 C 6.149770 6.525661 7.925405 8.411380 5.919931 18 C 7.429686 7.662357 9.036322 9.414646 6.938033 19 C 7.807771 7.874685 9.209909 9.482557 7.046418 20 C 7.024370 7.012997 8.315446 8.562593 6.170658 21 C 5.653425 5.749318 7.092501 7.445385 4.998631 22 H 5.231032 5.247096 6.527042 6.857447 4.519165 23 H 7.618630 7.483309 8.709977 8.865297 6.597751 24 H 8.863073 8.868179 10.175180 10.387352 7.997642 25 H 8.269509 8.533544 9.896638 10.277731 7.828587 26 H 6.140435 6.659840 8.042513 8.605977 6.178940 27 H 2.767081 2.597531 3.958475 4.389425 1.875495 28 H 2.184034 3.454536 3.939000 5.029000 4.355242 29 H 3.454536 3.939000 3.454536 4.355242 5.029000 30 H 6.267902 5.936279 4.660218 4.786889 6.839787 31 H 5.260704 5.237476 4.208648 4.671149 6.242951 32 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.304889 1.424500 0.000000 14 O 2.304889 2.304889 1.424500 0.000000 15 N 1.424500 2.304889 2.304889 1.424500 0.000000 16 C 3.764230 2.567982 1.540000 2.708613 3.824662 17 C 4.765589 3.683448 2.567982 3.380513 4.624748 18 C 6.095541 4.903351 3.878194 4.752823 6.021403 19 C 6.561934 5.248300 4.389000 5.446054 6.660783 20 C 5.875166 4.535570 3.878194 5.056503 6.132355 21 C 4.480267 3.177473 2.567982 3.795624 4.768310 22 H 4.222627 3.008993 2.767081 3.945846 4.675198 23 H 6.582418 5.248277 4.750285 5.938998 6.935701 24 H 7.642340 6.312961 5.479000 6.518708 7.748355 25 H 6.927110 5.802772 4.750285 5.478450 6.761924 26 H 4.742068 3.896381 2.767081 3.211139 4.413293 27 H 2.184034 1.090000 2.301136 3.378679 3.330296 28 H 2.767081 4.181944 4.923439 4.310574 2.886498 29 H 4.750285 5.998252 7.052510 6.695335 5.294702 30 H 7.788696 8.740105 10.025423 9.984500 8.663976 31 H 6.703767 7.792752 8.980828 8.785508 7.423759 32 H 6.703767 7.784845 8.975615 8.788231 7.430875 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 C 1.424500 2.467306 2.849000 2.467306 1.424500 22 H 2.184034 3.454536 3.939000 3.454536 2.184034 23 H 3.454536 3.939000 3.454536 2.184034 1.090000 24 H 3.939000 3.454536 2.184034 1.090000 2.184034 25 H 3.454536 2.184034 1.090000 2.184034 3.454536 26 H 2.184034 1.090000 2.184034 3.454536 3.939000 27 H 2.970374 4.095744 5.127432 5.277689 4.461166 28 H 6.449654 7.343750 8.731480 9.285161 8.595440 29 H 8.501639 9.467650 10.804536 11.246381 10.446175 30 H 11.303696 12.325505 13.542149 13.810032 12.906295 31 H 10.343550 11.260512 12.546314 12.969608 12.181979 32 H 10.333496 11.410156 12.676625 12.953434 12.015862 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 2.184034 2.514500 0.000000 24 H 3.454536 4.355242 2.514500 0.000000 25 H 3.939000 5.029000 4.355242 2.514500 0.000000 26 H 3.454536 4.355242 5.029000 4.355242 2.514500 27 H 3.222819 2.931784 5.039030 6.279215 6.055475 28 H 7.181470 6.813981 9.263268 10.371954 9.485196 29 H 9.056542 8.545880 10.994148 12.309030 11.589388 30 H 11.623284 10.996331 13.284299 14.801759 14.358212 31 H 10.853099 10.340452 12.686947 13.997395 13.298941 32 H 10.671260 10.012793 12.413828 13.979517 13.524185 26 27 28 29 30 26 H 0.000000 27 H 4.457838 0.000000 28 H 7.112745 4.741113 0.000000 29 H 9.299176 6.182857 2.514500 0.000000 30 H 12.272121 8.532367 6.099373 3.651571 0.000000 31 H 11.082786 7.752137 4.762407 2.350685 1.779963 32 H 11.360303 7.738100 4.762407 2.350685 1.779963 31 32 31 H 0.000000 32 H 1.779963 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.888930 -0.272361 0.053847 2 8 0 -5.721355 -1.200155 0.214991 3 6 0 -4.322055 -0.666744 0.128778 4 6 0 -4.101994 0.720913 -0.106130 5 6 0 -2.773125 1.227475 -0.188004 6 6 0 -1.664318 0.346380 -0.034970 7 6 0 -1.884380 -1.041277 0.199938 8 6 0 -3.213248 -1.547839 0.281812 9 1 0 -3.381635 -2.609647 0.461559 10 1 0 -1.035942 -1.715473 0.317036 11 6 0 -0.227704 0.894015 -0.123482 12 6 0 0.881035 0.007575 -0.004638 13 6 0 2.074198 0.776687 -0.123082 14 8 0 1.702875 2.138464 -0.315129 15 7 0 0.280222 2.210977 -0.315377 16 6 0 3.447655 0.085823 -0.034082 17 6 0 4.408180 0.530515 0.919250 18 6 0 5.678628 -0.108534 1.001575 19 6 0 5.988552 -1.192276 0.130569 20 6 0 5.028027 -1.636968 -0.822762 21 6 0 3.757578 -0.997919 -0.905087 22 1 0 3.022603 -1.338189 -1.634558 23 1 0 5.265174 -2.466227 -1.489239 24 1 0 6.960674 -1.681264 0.193563 25 1 0 6.413603 0.231736 1.731046 26 1 0 4.171033 1.359774 1.585727 27 1 0 0.712595 -1.058323 0.148948 28 1 0 -2.604738 2.289283 -0.367751 29 1 0 -4.950432 1.395109 -0.223228 30 1 0 -7.816890 -0.836593 0.146757 31 1 0 -6.851895 0.495819 0.826264 32 1 0 -6.846443 0.197888 -0.928579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299483 0.1266271 0.1179807 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1201.4660776237 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.94D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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) = -822.612358620 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0118 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23974 -19.17406 -14.38207 -10.27137 -10.26815 Alpha occ. eigenvalues -- -10.24638 -10.24059 -10.22919 -10.22279 -10.21511 Alpha occ. eigenvalues -- -10.21125 -10.21002 -10.20905 -10.20902 -10.20902 Alpha occ. eigenvalues -- -10.20845 -10.20778 -10.20665 -10.19880 -1.09974 Alpha occ. eigenvalues -- -1.00446 -0.85971 -0.85471 -0.82706 -0.78930 Alpha occ. eigenvalues -- -0.75241 -0.75089 -0.74821 -0.73407 -0.69634 Alpha occ. eigenvalues -- -0.63363 -0.61837 -0.61332 -0.60741 -0.57795 Alpha occ. eigenvalues -- -0.56230 -0.53318 -0.50951 -0.49041 -0.47723 Alpha occ. eigenvalues -- -0.47103 -0.45676 -0.45458 -0.45364 -0.44368 Alpha occ. eigenvalues -- -0.43491 -0.43417 -0.42801 -0.42218 -0.41923 Alpha occ. eigenvalues -- -0.39028 -0.37903 -0.37411 -0.36785 -0.36423 Alpha occ. eigenvalues -- -0.35736 -0.34860 -0.32738 -0.32276 -0.29323 Alpha occ. eigenvalues -- -0.28456 -0.26898 -0.25868 -0.25701 -0.23493 Alpha occ. eigenvalues -- -0.22098 Alpha virt. eigenvalues -- -0.05054 -0.02563 -0.01821 -0.01711 0.01030 Alpha virt. eigenvalues -- 0.05706 0.06581 0.07467 0.09032 0.09492 Alpha virt. eigenvalues -- 0.09820 0.12770 0.13105 0.13646 0.14664 Alpha virt. eigenvalues -- 0.14905 0.15391 0.15889 0.16231 0.16763 Alpha virt. eigenvalues -- 0.17114 0.18193 0.18450 0.19885 0.20894 Alpha virt. eigenvalues -- 0.22637 0.24943 0.25877 0.28088 0.28316 Alpha virt. eigenvalues -- 0.29582 0.30384 0.31209 0.33221 0.33812 Alpha virt. eigenvalues -- 0.35498 0.39178 0.43182 0.45247 0.47096 Alpha virt. eigenvalues -- 0.49722 0.50500 0.50602 0.51128 0.51685 Alpha virt. eigenvalues -- 0.52531 0.53399 0.53633 0.53877 0.54046 Alpha virt. eigenvalues -- 0.54551 0.55491 0.56552 0.56899 0.57346 Alpha virt. eigenvalues -- 0.57588 0.58257 0.58691 0.59307 0.59514 Alpha virt. eigenvalues -- 0.59849 0.60846 0.61086 0.61876 0.62631 Alpha virt. eigenvalues -- 0.63526 0.63951 0.64900 0.65779 0.68415 Alpha virt. eigenvalues -- 0.69590 0.72025 0.72670 0.73410 0.75457 Alpha virt. eigenvalues -- 0.76429 0.78660 0.79516 0.80707 0.81599 Alpha virt. eigenvalues -- 0.82482 0.82879 0.82990 0.83165 0.83948 Alpha virt. eigenvalues -- 0.85362 0.86251 0.86283 0.86804 0.88154 Alpha virt. eigenvalues -- 0.89268 0.90345 0.91090 0.92695 0.93021 Alpha virt. eigenvalues -- 0.93667 0.94686 0.95440 0.97098 0.97616 Alpha virt. eigenvalues -- 0.99634 1.01954 1.02914 1.03462 1.04063 Alpha virt. eigenvalues -- 1.06970 1.08115 1.09618 1.10398 1.11223 Alpha virt. eigenvalues -- 1.12505 1.14019 1.14787 1.15583 1.17778 Alpha virt. eigenvalues -- 1.21547 1.23439 1.23974 1.25286 1.27689 Alpha virt. eigenvalues -- 1.29195 1.30531 1.30981 1.36942 1.37113 Alpha virt. eigenvalues -- 1.38485 1.39502 1.41584 1.41969 1.43301 Alpha virt. eigenvalues -- 1.43877 1.44390 1.45249 1.45298 1.46395 Alpha virt. eigenvalues -- 1.47471 1.48637 1.49513 1.49811 1.53126 Alpha virt. eigenvalues -- 1.55127 1.55658 1.58609 1.62454 1.66604 Alpha virt. eigenvalues -- 1.70216 1.71834 1.73740 1.75635 1.77231 Alpha virt. eigenvalues -- 1.77582 1.77840 1.80163 1.81328 1.83088 Alpha virt. eigenvalues -- 1.85033 1.85635 1.89822 1.90644 1.91763 Alpha virt. eigenvalues -- 1.93485 1.93856 1.94279 1.95842 1.96645 Alpha virt. eigenvalues -- 1.98302 1.99589 2.00654 2.02972 2.04273 Alpha virt. eigenvalues -- 2.07768 2.08716 2.09492 2.10044 2.10563 Alpha virt. eigenvalues -- 2.11037 2.12145 2.12266 2.13467 2.18037 Alpha virt. eigenvalues -- 2.18599 2.20857 2.21748 2.22319 2.24125 Alpha virt. eigenvalues -- 2.26298 2.26509 2.26734 2.27350 2.29169 Alpha virt. eigenvalues -- 2.29721 2.31404 2.34425 2.40164 2.41379 Alpha virt. eigenvalues -- 2.42766 2.45744 2.48641 2.51110 2.54791 Alpha virt. eigenvalues -- 2.55990 2.57017 2.58969 2.59760 2.60472 Alpha virt. eigenvalues -- 2.62302 2.65495 2.67128 2.68491 2.70527 Alpha virt. eigenvalues -- 2.71043 2.71363 2.72832 2.76283 2.78674 Alpha virt. eigenvalues -- 2.81677 2.87952 2.91596 2.93369 2.95368 Alpha virt. eigenvalues -- 2.99223 3.00952 3.07381 3.18679 3.32175 Alpha virt. eigenvalues -- 3.33931 3.79336 4.01594 4.03615 4.04682 Alpha virt. eigenvalues -- 4.08557 4.09609 4.09917 4.10581 4.16282 Alpha virt. eigenvalues -- 4.23660 4.27160 4.28456 4.31347 4.31706 Alpha virt. eigenvalues -- 4.33563 4.43363 4.52403 4.67389 4.72339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895173 0.227183 -0.025247 -0.005041 0.000311 -0.000006 2 O 0.227183 8.260521 0.242199 -0.044524 0.003378 -0.000053 3 C -0.025247 0.242199 4.561973 0.460652 -0.007460 -0.029241 4 C -0.005041 -0.044524 0.460652 5.106520 0.446535 -0.013608 5 C 0.000311 0.003378 -0.007460 0.446535 5.051757 0.503287 6 C -0.000006 -0.000053 -0.029241 -0.013608 0.503287 4.757335 7 C -0.000072 0.002278 -0.019251 -0.035357 -0.074742 0.512279 8 C 0.001968 -0.038305 0.523428 -0.052353 -0.035152 -0.021209 9 H -0.000129 -0.000181 -0.033656 0.006067 0.000081 0.003310 10 H 0.000001 -0.000026 0.003174 0.000105 0.005523 -0.032982 11 C -0.000000 -0.000000 0.000341 0.005259 -0.047900 0.330303 12 C 0.000000 0.000000 0.000000 -0.000201 0.007824 -0.035405 13 C -0.000000 -0.000000 0.000000 0.000003 -0.000072 0.005118 14 O -0.000000 0.000000 0.000000 -0.000000 -0.000114 0.003368 15 N 0.000000 -0.000000 -0.000002 0.000178 -0.005623 -0.048077 16 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000181 17 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 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 -0.000000 27 H -0.000000 -0.000000 -0.000009 0.000011 -0.000378 -0.012445 28 H -0.000004 -0.000027 0.002807 -0.038982 0.359918 -0.033173 29 H 0.005019 -0.008590 -0.043636 0.354849 -0.037670 0.002887 30 H 0.382785 -0.024425 0.002218 0.000196 0.000003 -0.000000 31 H 0.363266 -0.031611 -0.003967 0.002448 -0.000137 0.000000 32 H 0.363223 -0.031627 -0.003957 0.002450 -0.000137 0.000000 7 8 9 10 11 12 1 C -0.000072 0.001968 -0.000129 0.000001 -0.000000 0.000000 2 O 0.002278 -0.038305 -0.000181 -0.000026 -0.000000 0.000000 3 C -0.019251 0.523428 -0.033656 0.003174 0.000341 0.000000 4 C -0.035357 -0.052353 0.006067 0.000105 0.005259 -0.000201 5 C -0.074742 -0.035152 0.000081 0.005523 -0.047900 0.007824 6 C 0.512279 -0.021209 0.003310 -0.032982 0.330303 -0.035405 7 C 5.014300 0.500737 -0.040015 0.347201 -0.026028 -0.015369 8 C 0.500737 4.978698 0.349151 -0.038340 0.004419 0.000370 9 H -0.040015 0.349151 0.567032 -0.004673 -0.000101 0.000005 10 H 0.347201 -0.038340 -0.004673 0.581163 -0.013180 0.004241 11 C -0.026028 0.004419 -0.000101 -0.013180 4.850122 0.414820 12 C -0.015369 0.000370 0.000005 0.004241 0.414820 5.176988 13 C 0.000291 -0.000009 -0.000000 0.000200 -0.038763 0.507069 14 O -0.000016 0.000000 -0.000000 -0.000007 -0.032859 -0.055722 15 N 0.003217 -0.000023 0.000000 -0.000091 0.352835 -0.066563 16 C 0.000008 0.000000 0.000000 -0.000015 0.004005 -0.045108 17 C -0.000000 -0.000000 0.000000 -0.000000 -0.000137 0.001647 18 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000129 19 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000014 20 C 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000225 21 C 0.000001 -0.000000 0.000000 -0.000010 0.000267 -0.006265 22 H -0.000001 -0.000000 0.000000 -0.000006 -0.000107 0.004491 23 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 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 0.000001 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000219 27 H 0.004649 0.000476 -0.000001 0.003469 -0.026303 0.340634 28 H 0.004349 0.000280 0.000010 -0.000140 -0.009965 0.000244 29 H 0.000495 0.004408 -0.000121 0.000011 -0.000125 0.000001 30 H 0.000002 -0.000032 -0.000012 -0.000000 -0.000000 0.000000 31 H -0.000002 0.000022 0.000017 -0.000000 0.000000 -0.000000 32 H -0.000002 0.000022 0.000017 -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 0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 4 C 0.000003 -0.000000 0.000178 -0.000000 -0.000000 -0.000000 5 C -0.000072 -0.000114 -0.005623 -0.000000 0.000000 0.000000 6 C 0.005118 0.003368 -0.048077 -0.000181 0.000001 -0.000000 7 C 0.000291 -0.000016 0.003217 0.000008 -0.000000 0.000000 8 C -0.000009 0.000000 -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000200 -0.000007 -0.000091 -0.000015 -0.000000 0.000000 11 C -0.038763 -0.032859 0.352835 0.004005 -0.000137 0.000001 12 C 0.507069 -0.055722 -0.066563 -0.045108 0.001647 -0.000129 13 C 4.895941 0.215908 -0.076267 0.323215 -0.043950 0.005069 14 O 0.215908 8.152804 0.118872 -0.030059 0.000627 0.000030 15 N -0.076267 0.118872 6.957341 0.002225 -0.000044 0.000000 16 C 0.323215 -0.030059 0.002225 4.764085 0.512795 -0.019019 17 C -0.043950 0.000627 -0.000044 0.512795 4.964882 0.507273 18 C 0.005069 0.000030 0.000000 -0.019019 0.507273 4.890964 19 C 0.000380 0.000001 0.000000 -0.029472 -0.035566 0.536115 20 C 0.004505 -0.000017 0.000000 -0.022163 -0.036327 -0.027468 21 C -0.040659 0.000626 -0.000015 0.536134 -0.049644 -0.036878 22 H -0.004994 -0.000010 -0.000022 -0.039423 0.005122 0.000193 23 H -0.000133 0.000000 -0.000000 0.003335 0.000594 0.003962 24 H 0.000004 -0.000000 0.000000 0.000459 0.004162 -0.040654 25 H -0.000137 -0.000000 -0.000000 0.003215 -0.037138 0.358286 26 H -0.006262 0.001180 -0.000055 -0.040133 0.359566 -0.040392 27 H -0.032677 0.002959 0.005543 0.000142 0.000008 -0.000004 28 H 0.000022 -0.000061 0.005443 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000001 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 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 -0.000002 0.000001 0.000000 -0.000000 7 C -0.000000 0.000000 0.000001 -0.000001 -0.000000 0.000000 8 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000010 -0.000006 0.000000 0.000000 11 C 0.000000 -0.000001 0.000267 -0.000107 -0.000000 0.000000 12 C 0.000014 0.000225 -0.006265 0.004491 -0.000003 -0.000000 13 C 0.000380 0.004505 -0.040659 -0.004994 -0.000133 0.000004 14 O 0.000001 -0.000017 0.000626 -0.000010 0.000000 -0.000000 15 N 0.000000 0.000000 -0.000015 -0.000022 -0.000000 0.000000 16 C -0.029472 -0.022163 0.536134 -0.039423 0.003335 0.000459 17 C -0.035566 -0.036327 -0.049644 0.005122 0.000594 0.004162 18 C 0.536115 -0.027468 -0.036878 0.000193 0.003962 -0.040654 19 C 4.865223 0.536752 -0.035985 0.004046 -0.040224 0.359620 20 C 0.536752 4.890328 0.509351 -0.039790 0.358419 -0.040980 21 C -0.035985 0.509351 4.952630 0.353214 -0.037559 0.004179 22 H 0.004046 -0.039790 0.353214 0.574369 -0.004567 -0.000141 23 H -0.040224 0.358419 -0.037559 -0.004567 0.578969 -0.004598 24 H 0.359620 -0.040980 0.004179 -0.000141 -0.004598 0.582740 25 H -0.040457 0.003970 0.000612 0.000013 -0.000152 -0.004567 26 H 0.004026 0.000282 0.004628 -0.000135 0.000012 -0.000141 27 H 0.000002 0.000031 0.001032 0.000581 -0.000001 -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 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000000 -0.000004 0.005019 0.382785 2 O 0.000000 -0.000000 -0.000000 -0.000027 -0.008590 -0.024425 3 C 0.000000 -0.000000 -0.000009 0.002807 -0.043636 0.002218 4 C 0.000000 0.000000 0.000011 -0.038982 0.354849 0.000196 5 C 0.000000 0.000000 -0.000378 0.359918 -0.037670 0.000003 6 C 0.000000 -0.000000 -0.012445 -0.033173 0.002887 -0.000000 7 C -0.000000 0.000000 0.004649 0.004349 0.000495 0.000002 8 C -0.000000 -0.000000 0.000476 0.000280 0.004408 -0.000032 9 H -0.000000 0.000000 -0.000001 0.000010 -0.000121 -0.000012 10 H -0.000000 0.000000 0.003469 -0.000140 0.000011 -0.000000 11 C -0.000000 -0.000003 -0.026303 -0.009965 -0.000125 -0.000000 12 C 0.000001 0.000219 0.340634 0.000244 0.000001 0.000000 13 C -0.000137 -0.006262 -0.032677 0.000022 -0.000000 -0.000000 14 O -0.000000 0.001180 0.002959 -0.000061 -0.000000 -0.000000 15 N -0.000000 -0.000055 0.005543 0.005443 -0.000001 -0.000000 16 C 0.003215 -0.040133 0.000142 -0.000000 0.000000 -0.000000 17 C -0.037138 0.359566 0.000008 0.000000 -0.000000 0.000000 18 C 0.358286 -0.040392 -0.000004 0.000000 0.000000 0.000000 19 C -0.040457 0.004026 0.000002 -0.000000 -0.000000 0.000000 20 C 0.003970 0.000282 0.000031 -0.000000 0.000000 0.000000 21 C 0.000612 0.004628 0.001032 0.000000 0.000000 0.000000 22 H 0.000013 -0.000135 0.000581 -0.000000 -0.000000 -0.000000 23 H -0.000152 0.000012 -0.000001 0.000000 -0.000000 0.000000 24 H -0.004567 -0.000141 -0.000000 -0.000000 0.000000 0.000000 25 H 0.578452 -0.004376 0.000000 0.000000 -0.000000 0.000000 26 H -0.004376 0.568974 -0.000013 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000013 0.560271 -0.000014 0.000000 0.000000 28 H 0.000000 0.000000 -0.000014 0.544864 -0.003952 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.003952 0.579983 -0.000148 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000148 0.527205 31 H 0.000000 -0.000000 -0.000000 0.000001 0.002609 -0.032851 32 H 0.000000 0.000000 -0.000000 0.000002 0.002610 -0.032863 31 32 1 C 0.363266 0.363223 2 O -0.031611 -0.031627 3 C -0.003967 -0.003957 4 C 0.002448 0.002450 5 C -0.000137 -0.000137 6 C 0.000000 0.000000 7 C -0.000002 -0.000002 8 C 0.000022 0.000022 9 H 0.000017 0.000017 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 0.000000 13 C 0.000000 0.000000 14 O -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 -0.000000 17 C -0.000000 0.000000 18 C -0.000000 0.000000 19 C 0.000000 0.000000 20 C -0.000000 0.000000 21 C -0.000000 0.000000 22 H -0.000000 0.000000 23 H 0.000000 -0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 0.000000 27 H -0.000000 -0.000000 28 H 0.000001 0.000002 29 H 0.002609 0.002610 30 H -0.032851 -0.032863 31 H 0.585496 -0.045771 32 H -0.045771 0.585678 Mulliken charges: 1 1 C -0.208430 2 O -0.556190 3 C 0.369633 4 C -0.195208 5 C -0.169230 6 C 0.108495 7 C -0.178952 8 C -0.178557 9 H 0.153198 10 H 0.144383 11 C 0.233101 12 C -0.234030 13 C 0.286200 14 O -0.377509 15 N -0.248872 16 C 0.075955 17 C -0.153871 18 C -0.137350 19 C -0.124475 20 C -0.137116 21 C -0.155655 22 H 0.147165 23 H 0.141946 24 H 0.139915 25 H 0.142280 26 H 0.152624 27 H 0.152038 28 H 0.168379 29 H 0.141373 30 H 0.177923 31 H 0.160480 32 H 0.160356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290328 2 O -0.556190 3 C 0.369633 4 C -0.053835 5 C -0.000850 6 C 0.108495 7 C -0.034568 8 C -0.025358 11 C 0.233101 12 C -0.081992 13 C 0.286200 14 O -0.377509 15 N -0.248872 16 C 0.075955 17 C -0.001247 18 C 0.004930 19 C 0.015441 20 C 0.004830 21 C -0.008491 Electronic spatial extent (au): = 8662.6780 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4675 Y= -2.3611 Z= 0.3612 Tot= 2.4338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.0579 YY= -112.4999 ZZ= -110.4392 XY= -13.1141 XZ= 3.9931 YZ= 3.8776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.2744 YY= -13.1675 ZZ= -11.1069 XY= -13.1141 XZ= 3.9931 YZ= 3.8776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.9895 YYY= -23.0104 ZZZ= -0.7078 XYY= -3.5032 XXY= 23.0600 XXZ= 12.6595 XZZ= 5.9387 YZZ= 1.5337 YYZ= -0.1142 XYZ= 18.1911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8222.8507 YYYY= -1030.7767 ZZZZ= -281.5306 XXXY= -375.9281 XXXZ= 187.3516 YYYX= -5.1061 YYYZ= 12.3045 ZZZX= 3.3681 ZZZY= 9.2447 XXYY= -1880.5478 XXZZ= -1779.5826 YYZZ= -210.2739 XXYZ= 74.8514 YYXZ= -18.6629 ZZXY= 11.1463 N-N= 1.201466077624D+03 E-N=-4.312986547818D+03 KE= 8.129866616544D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019073475 0.000008861 0.037561459 2 8 0.036865939 -0.000009857 0.012697781 3 6 -0.022288539 0.000017658 -0.038450120 4 6 0.003609573 -0.000019761 0.020116976 5 6 -0.025763360 0.000104769 0.006243730 6 6 0.030969545 0.000605560 -0.007048879 7 6 -0.005520766 -0.000073529 -0.027501844 8 6 0.009973863 -0.000067413 -0.008266528 9 1 0.002437992 0.000016165 -0.002973034 10 1 -0.004953823 0.000282098 -0.006457572 11 6 0.044293046 0.000093359 0.003905792 12 6 0.039460424 -0.001395124 -0.004198157 13 6 -0.049832269 -0.002819367 -0.007150403 14 8 -0.051291723 0.000258191 0.033271322 15 7 -0.057485512 -0.000488242 0.007638356 16 6 0.020805951 0.002949041 -0.020215034 17 6 -0.002675298 -0.014071158 0.017407215 18 6 -0.014029217 -0.016032412 -0.010080127 19 6 -0.004480802 0.000368444 -0.021585802 20 6 0.007587228 0.018915967 -0.013895203 21 6 0.009419654 0.011569996 0.011529647 22 1 0.002951449 0.002129326 0.000295009 23 1 0.000862122 0.001884241 -0.002260562 24 1 -0.000420263 -0.000077219 -0.002750471 25 1 -0.001823542 -0.001782884 -0.001482695 26 1 -0.001255457 -0.002944385 0.001192250 27 1 0.016441010 0.000590296 0.009378573 28 1 -0.002837520 0.000003352 0.002441938 29 1 0.001244579 -0.000014152 0.004744564 30 1 -0.003222169 0.000000863 0.010068430 31 1 0.000939346 0.003070761 -0.002087740 32 1 0.000945067 -0.003073445 -0.002088870 ------------------------------------------------------------------- Cartesian Forces: Max 0.057485512 RMS 0.016325298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076371513 RMS 0.015646427 Search for a local minimum. Step number 1 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00945 Eigenvalues --- 0.00974 0.01291 0.01295 0.01370 0.01517 Eigenvalues --- 0.01657 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.09988 0.09988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22978 0.23483 0.23748 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 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 0.38376 0.38396 Eigenvalues --- 0.38396 0.38418 0.38584 0.38761 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-9.28421502D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.14717635 RMS(Int)= 0.00256080 Iteration 2 RMS(Cart)= 0.00885149 RMS(Int)= 0.00002694 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00002682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04345 0.00000 -0.06597 -0.06597 2.76862 R2 2.05980 -0.00032 0.00000 -0.00046 -0.00046 2.05935 R3 2.05980 0.00365 0.00000 0.00523 0.00523 2.06503 R4 2.05980 0.00365 0.00000 0.00524 0.00524 2.06504 R5 2.83459 -0.07536 0.00000 -0.11441 -0.11441 2.72018 R6 2.69191 -0.02532 0.00000 -0.03153 -0.03152 2.66039 R7 2.69191 -0.03083 0.00000 -0.03843 -0.03842 2.65349 R8 2.69191 -0.02883 0.00000 -0.03563 -0.03563 2.65629 R9 2.05980 -0.00474 0.00000 -0.00681 -0.00681 2.05300 R10 2.69191 -0.02042 0.00000 -0.02504 -0.02505 2.66687 R11 2.05980 -0.00368 0.00000 -0.00528 -0.00528 2.05453 R12 2.69191 -0.01809 0.00000 -0.02222 -0.02223 2.66968 R13 2.91018 -0.03542 0.00000 -0.05925 -0.05925 2.85092 R14 2.69191 -0.02977 0.00000 -0.03694 -0.03694 2.65497 R15 2.05980 -0.00646 0.00000 -0.00926 -0.00926 2.05054 R16 2.05980 -0.00360 0.00000 -0.00516 -0.00516 2.05464 R17 2.69191 0.00065 0.00000 0.00165 0.00164 2.69355 R18 2.69191 -0.07637 0.00000 -0.09442 -0.09443 2.59749 R19 2.69191 -0.05866 0.00000 -0.07228 -0.07228 2.61963 R20 2.05980 -0.00956 0.00000 -0.01372 -0.01372 2.04608 R21 2.69191 -0.05200 0.00000 -0.06501 -0.06500 2.62691 R22 2.91018 -0.03746 0.00000 -0.06267 -0.06267 2.84751 R23 2.69191 -0.02314 0.00000 -0.02940 -0.02939 2.66252 R24 2.69191 -0.02098 0.00000 -0.02584 -0.02584 2.66607 R25 2.69191 -0.02279 0.00000 -0.02809 -0.02810 2.66382 R26 2.69191 -0.02688 0.00000 -0.03328 -0.03328 2.65864 R27 2.05980 -0.00330 0.00000 -0.00473 -0.00473 2.05507 R28 2.69191 -0.02498 0.00000 -0.03106 -0.03105 2.66086 R29 2.05980 -0.00292 0.00000 -0.00418 -0.00418 2.05562 R30 2.69191 -0.02477 0.00000 -0.03082 -0.03081 2.66110 R31 2.05980 -0.00278 0.00000 -0.00398 -0.00398 2.05582 R32 2.69191 -0.02665 0.00000 -0.03302 -0.03302 2.65890 R33 2.05980 -0.00299 0.00000 -0.00429 -0.00429 2.05551 R34 2.05980 -0.00333 0.00000 -0.00478 -0.00478 2.05502 A1 1.91063 -0.01791 0.00000 -0.04659 -0.04664 1.86399 A2 1.91063 0.00447 0.00000 0.01207 0.01195 1.92259 A3 1.91063 0.00447 0.00000 0.01207 0.01195 1.92259 A4 1.91063 0.00385 0.00000 0.00785 0.00780 1.91843 A5 1.91063 0.00386 0.00000 0.00786 0.00781 1.91844 A6 1.91063 0.00127 0.00000 0.00675 0.00657 1.91721 A7 2.09440 -0.02574 0.00000 -0.04749 -0.04749 2.04690 A8 2.09440 0.01436 0.00000 0.02682 0.02681 2.12121 A9 2.09440 -0.02036 0.00000 -0.03722 -0.03723 2.05716 A10 2.09440 0.00600 0.00000 0.01040 0.01042 2.10481 A11 2.09440 -0.00376 0.00000 -0.00777 -0.00775 2.08664 A12 2.09440 0.00316 0.00000 0.00709 0.00708 2.10148 A13 2.09440 0.00060 0.00000 0.00068 0.00067 2.09507 A14 2.09440 0.00313 0.00000 0.00688 0.00687 2.10127 A15 2.09440 -0.00085 0.00000 -0.00165 -0.00164 2.09275 A16 2.09440 -0.00228 0.00000 -0.00523 -0.00523 2.08917 A17 2.09440 -0.00582 0.00000 -0.01007 -0.01009 2.08430 A18 2.09440 -0.00561 0.00000 -0.01068 -0.01067 2.08372 A19 2.09440 0.01143 0.00000 0.02075 0.02076 2.11516 A20 2.09440 0.00294 0.00000 0.00612 0.00611 2.10050 A21 2.09440 0.00363 0.00000 0.00970 0.00971 2.10410 A22 2.09440 -0.00657 0.00000 -0.01582 -0.01582 2.07858 A23 2.09440 -0.00248 0.00000 -0.00556 -0.00555 2.08884 A24 2.09440 -0.00016 0.00000 -0.00071 -0.00072 2.09368 A25 2.09440 0.00264 0.00000 0.00627 0.00627 2.10066 A26 2.09440 0.03344 0.00000 0.06073 0.06074 2.15514 A27 2.30383 -0.04650 0.00000 -0.08673 -0.08672 2.21711 A28 1.88496 0.01306 0.00000 0.02600 0.02598 1.91094 A29 1.88496 -0.01011 0.00000 -0.01804 -0.01805 1.86691 A30 2.09440 0.02188 0.00000 0.05110 0.05111 2.14550 A31 2.30383 -0.01177 0.00000 -0.03306 -0.03306 2.27078 A32 1.88496 -0.00290 0.00000 -0.00521 -0.00520 1.87975 A33 2.09440 0.03385 0.00000 0.06238 0.06238 2.15677 A34 2.30383 -0.03095 0.00000 -0.05717 -0.05717 2.24666 A35 1.88496 0.01723 0.00000 0.02963 0.02965 1.91461 A36 1.88496 -0.01728 0.00000 -0.03238 -0.03238 1.85257 A37 2.09440 0.00383 0.00000 0.00685 0.00686 2.10125 A38 2.09440 -0.00370 0.00000 -0.00704 -0.00703 2.08736 A39 2.09440 -0.00013 0.00000 0.00018 0.00017 2.09457 A40 2.09440 -0.00042 0.00000 -0.00058 -0.00059 2.09381 A41 2.09440 -0.00060 0.00000 -0.00174 -0.00174 2.09265 A42 2.09440 0.00102 0.00000 0.00232 0.00233 2.09672 A43 2.09440 0.00021 0.00000 0.00025 0.00025 2.09465 A44 2.09440 -0.00050 0.00000 -0.00112 -0.00112 2.09328 A45 2.09440 0.00029 0.00000 0.00087 0.00087 2.09526 A46 2.09440 0.00030 0.00000 0.00015 0.00016 2.09456 A47 2.09440 -0.00012 0.00000 -0.00002 -0.00002 2.09437 A48 2.09440 -0.00017 0.00000 -0.00013 -0.00014 2.09426 A49 2.09440 0.00120 0.00000 0.00217 0.00218 2.09657 A50 2.09440 0.00008 0.00000 0.00062 0.00062 2.09501 A51 2.09440 -0.00128 0.00000 -0.00279 -0.00280 2.09160 A52 2.09440 -0.00117 0.00000 -0.00218 -0.00218 2.09221 A53 2.09440 -0.00038 0.00000 -0.00132 -0.00132 2.09308 A54 2.09440 0.00155 0.00000 0.00349 0.00350 2.09789 D1 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -1.04720 -0.00351 0.00000 -0.01154 -0.01164 -1.05884 D3 1.04720 0.00351 0.00000 0.01151 0.01161 1.05881 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00002 0.00000 -0.00014 -0.00014 3.14146 D6 3.14159 -0.00001 0.00000 -0.00006 -0.00006 3.14153 D7 -0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 D8 0.00000 0.00001 0.00000 0.00008 0.00008 0.00008 D9 3.14159 0.00001 0.00000 0.00008 0.00008 -3.14151 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 0.00000 -0.00004 0.00000 -0.00021 -0.00021 -0.00021 D12 -0.00000 -0.00002 0.00000 -0.00012 -0.00012 -0.00012 D13 3.14159 -0.00006 0.00000 -0.00034 -0.00034 3.14125 D14 -0.00000 0.00004 0.00000 0.00022 0.00022 0.00022 D15 3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14155 D16 -3.14159 0.00004 0.00000 0.00021 0.00021 -3.14138 D17 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D18 -0.00000 -0.00008 0.00000 -0.00046 -0.00046 -0.00046 D19 3.14159 -0.00003 0.00000 -0.00017 -0.00017 3.14142 D20 3.14159 -0.00003 0.00000 -0.00021 -0.00020 3.14139 D21 -0.00000 0.00001 0.00000 0.00008 0.00008 0.00008 D22 0.00000 0.00007 0.00000 0.00041 0.00041 0.00041 D23 3.14159 0.00017 0.00000 0.00099 0.00100 -3.14060 D24 3.14159 0.00002 0.00000 0.00012 0.00012 -3.14147 D25 -0.00000 0.00012 0.00000 0.00070 0.00070 0.00070 D26 -3.11354 0.00010 0.00000 0.00070 0.00070 -3.11284 D27 0.02805 0.00021 0.00000 0.00140 0.00140 0.02945 D28 0.02805 0.00015 0.00000 0.00099 0.00099 0.02904 D29 -3.11354 0.00026 0.00000 0.00169 0.00169 -3.11185 D30 0.00000 -0.00002 0.00000 -0.00012 -0.00012 -0.00012 D31 3.14159 0.00002 0.00000 0.00010 0.00009 -3.14150 D32 -3.14159 -0.00012 0.00000 -0.00070 -0.00070 3.14089 D33 0.00000 -0.00008 0.00000 -0.00048 -0.00048 -0.00048 D34 3.14159 0.00001 0.00000 0.00008 0.00012 -3.14148 D35 -0.00000 -0.00022 0.00000 -0.00126 -0.00128 -0.00128 D36 0.00000 -0.00008 0.00000 -0.00047 -0.00048 -0.00048 D37 3.14159 -0.00031 0.00000 -0.00180 -0.00188 3.13971 D38 3.14159 -0.00005 0.00000 -0.00030 -0.00028 3.14131 D39 -0.00000 0.00006 0.00000 0.00034 0.00034 0.00034 D40 -0.00000 0.00007 0.00000 0.00042 0.00042 0.00042 D41 -3.14159 -0.00017 0.00000 -0.00101 -0.00106 3.14053 D42 3.14159 0.00034 0.00000 0.00198 0.00195 -3.13964 D43 0.00000 0.00011 0.00000 0.00055 0.00047 0.00047 D44 0.00000 -0.00003 0.00000 -0.00021 -0.00022 -0.00022 D45 3.14159 0.00024 0.00000 0.00145 0.00136 -3.14023 D46 -2.17761 -0.00111 0.00000 -0.00762 -0.00763 -2.18524 D47 0.96399 -0.00162 0.00000 -0.01068 -0.01069 0.95329 D48 0.96399 -0.00141 0.00000 -0.00945 -0.00944 0.95455 D49 -2.17761 -0.00192 0.00000 -0.01251 -0.01250 -2.19011 D50 0.00000 -0.00002 0.00000 -0.00008 -0.00007 -0.00007 D51 -3.14159 -0.00116 0.00000 -0.00670 -0.00672 3.13488 D52 -0.00000 -0.00075 0.00000 -0.00435 -0.00437 -0.00437 D53 0.00000 -0.00065 0.00000 -0.00364 -0.00364 -0.00364 D54 3.14159 -0.00023 0.00000 -0.00129 -0.00129 3.14030 D55 3.14159 0.00129 0.00000 0.00748 0.00746 -3.13413 D56 -0.00000 0.00112 0.00000 0.00648 0.00647 0.00647 D57 -0.00000 0.00078 0.00000 0.00441 0.00441 0.00441 D58 3.14159 0.00061 0.00000 0.00342 0.00342 -3.13817 D59 -0.00000 0.00024 0.00000 0.00135 0.00135 0.00135 D60 3.14159 0.00031 0.00000 0.00173 0.00173 -3.13986 D61 -3.14159 -0.00017 0.00000 -0.00100 -0.00101 3.14059 D62 0.00000 -0.00011 0.00000 -0.00062 -0.00063 -0.00063 D63 0.00000 0.00003 0.00000 0.00016 0.00016 0.00016 D64 3.14159 -0.00009 0.00000 -0.00052 -0.00052 3.14108 D65 3.14159 -0.00003 0.00000 -0.00021 -0.00022 3.14138 D66 -0.00000 -0.00016 0.00000 -0.00090 -0.00090 -0.00090 D67 -0.00000 0.00010 0.00000 0.00061 0.00061 0.00061 D68 3.14159 -0.00022 0.00000 -0.00125 -0.00125 3.14034 D69 3.14159 0.00023 0.00000 0.00129 0.00129 -3.14030 D70 0.00000 -0.00010 0.00000 -0.00057 -0.00057 -0.00057 D71 0.00000 -0.00051 0.00000 -0.00290 -0.00290 -0.00290 D72 -3.14159 -0.00034 0.00000 -0.00190 -0.00191 3.13969 D73 -3.14159 -0.00018 0.00000 -0.00104 -0.00104 3.14055 D74 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Item Value Threshold Converged? Maximum Force 0.076372 0.000450 NO RMS Force 0.015646 0.000300 NO Maximum Displacement 0.488284 0.001800 NO RMS Displacement 0.146364 0.001200 NO Predicted change in Energy=-4.437260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197272 0.009655 -0.024773 2 8 0 0.082655 0.000768 1.435800 3 6 0 1.306480 0.001360 2.193617 4 6 0 2.564197 0.010106 1.561144 5 6 0 3.732990 0.010418 2.342021 6 6 0 3.650461 0.001773 3.750825 7 6 0 2.381462 -0.006651 4.371624 8 6 0 1.210997 -0.006935 3.594512 9 1 0 0.234272 -0.013329 4.072132 10 1 0 2.296568 -0.012439 5.453381 11 6 0 4.919406 0.002071 4.566781 12 6 0 4.938196 -0.040437 5.991390 13 6 0 6.269075 -0.025877 6.378995 14 8 0 7.044480 0.024650 5.226355 15 7 0 6.208766 0.042384 4.092161 16 6 0 6.718652 -0.058960 7.816820 17 6 0 7.581805 0.938190 8.317906 18 6 0 7.989483 0.903136 9.663979 19 6 0 7.537539 -0.127566 10.510181 20 6 0 6.677462 -1.123778 10.009341 21 6 0 6.268535 -1.092271 8.663417 22 1 0 5.605792 -1.861956 8.274899 23 1 0 6.329010 -1.920842 10.662351 24 1 0 7.853326 -0.154696 11.550880 25 1 0 8.653718 1.673127 10.050222 26 1 0 7.928934 1.733868 7.662891 27 1 0 4.037384 -0.074965 6.591119 28 1 0 4.707248 0.017113 1.859528 29 1 0 2.634455 0.016588 0.477039 30 1 0 -0.818136 0.007810 -0.420395 31 1 0 0.724106 0.908038 -0.355672 32 1 0 0.731385 -0.880540 -0.365986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465090 0.000000 3 C 2.480255 1.439457 0.000000 4 C 2.849117 2.484723 1.407818 0.000000 5 C 4.254764 3.761153 2.431061 1.405648 0.000000 6 C 5.116612 4.253067 2.814097 2.444329 1.411246 7 C 4.909099 3.728757 2.428860 2.816464 2.438485 8 C 3.758608 2.435826 1.404169 2.442545 2.815934 9 H 4.097136 2.640726 2.163022 3.425516 3.903189 10 H 5.866660 4.587215 3.406835 3.901492 3.427010 11 C 6.586424 5.761702 4.322631 3.818498 2.521351 12 C 7.659836 6.658181 5.254920 5.026480 3.843566 13 C 8.824754 7.918817 6.491954 6.077754 4.767620 14 O 8.628953 7.926909 6.490199 5.788516 4.391532 15 N 7.286171 6.677367 5.257239 4.437339 3.032076 16 C 10.199200 9.206380 7.804848 7.509843 6.236379 17 C 11.180062 10.221516 8.818405 8.467087 7.168357 18 C 12.465503 11.447057 10.063897 9.792199 8.516205 19 C 12.840701 11.744622 10.392687 10.239060 9.011796 20 C 11.998374 10.874819 9.549812 9.464495 8.291207 21 C 10.656412 9.575922 8.226562 8.085767 6.899635 22 H 10.081645 8.985992 7.677110 7.604632 6.497093 23 H 12.471553 11.306581 10.031955 10.036650 8.927317 24 H 13.879406 12.756266 11.421204 11.304727 10.089971 25 H 13.258361 12.266547 10.885906 10.578863 9.294866 26 H 11.038644 10.165843 8.761930 8.305604 6.991986 27 H 7.650075 6.497917 5.177034 5.241962 4.260843 28 H 4.887793 4.643992 3.417175 2.163734 1.087208 29 H 2.488317 2.726014 2.170343 1.086399 2.164481 30 H 1.089759 2.063234 3.368545 3.920036 5.323880 31 H 1.092767 2.108072 2.767689 2.804710 4.139644 32 H 1.092771 2.108076 2.767680 2.804689 4.139655 6 7 8 9 10 6 C 0.000000 7 C 1.412736 0.000000 8 C 2.444483 1.404952 0.000000 9 H 3.431300 2.167986 1.087269 0.000000 10 H 2.175299 1.085099 2.152647 2.482119 0.000000 11 C 1.508644 2.545452 3.833756 4.711200 2.768673 12 C 2.584603 3.026825 4.431496 5.080471 2.696003 13 C 3.710145 4.375322 5.773894 6.460698 4.078940 14 O 3.700956 4.740811 6.057511 6.907432 4.753481 15 N 2.581295 3.837807 5.022727 5.974788 4.142610 16 C 5.094094 5.539254 6.940090 7.488121 5.014263 17 C 6.098407 6.596168 7.986921 8.539217 6.086290 18 C 7.389516 7.764447 9.144098 9.604789 7.139796 19 C 7.798397 8.017583 9.373695 9.736490 7.283698 20 C 7.042629 7.175475 8.501742 8.831662 6.417482 21 C 5.673165 5.891299 7.242268 7.658743 5.219855 22 H 5.269160 5.392033 6.682915 7.066392 4.725742 23 H 7.657693 7.669453 8.933725 9.176896 6.858276 24 H 8.861682 9.028008 10.365624 10.677155 8.250896 25 H 8.216350 8.626085 9.994644 10.462733 8.024054 26 H 6.050598 6.681039 8.044425 8.669144 6.297226 27 H 2.867554 2.770000 4.119799 4.562100 2.080576 28 H 2.166573 3.423517 3.903142 4.990396 4.327589 29 H 3.427852 3.902863 3.427159 4.322785 4.987885 30 H 6.112894 5.762038 4.498564 4.614196 6.648537 31 H 5.123299 5.092230 4.083894 4.549099 6.088104 32 H 5.123243 5.092286 4.083963 4.549293 6.088385 11 12 13 14 15 11 C 0.000000 12 C 1.425367 0.000000 13 C 2.259758 1.386250 0.000000 14 O 2.225194 2.241863 1.390103 0.000000 15 N 1.374532 2.286543 2.288647 1.408945 0.000000 16 C 3.715341 2.550012 1.506836 2.612215 3.760763 17 C 4.694211 3.655004 2.532205 3.268174 4.532617 18 C 6.018198 4.867093 3.822825 4.621393 5.912444 19 C 6.495800 5.213794 4.322735 5.308963 6.556332 20 C 5.829215 4.510278 3.814653 4.932600 6.049184 21 C 4.449737 3.164789 2.521067 3.696349 4.710349 22 H 4.206645 2.996336 2.721320 3.862995 4.635233 23 H 6.545269 5.223808 4.684189 5.817808 6.858287 24 H 7.576945 6.278453 5.410623 6.378559 7.640412 25 H 6.841465 5.763291 4.695855 5.345729 6.643463 26 H 4.652125 3.858314 2.738653 3.104897 4.309315 27 H 2.209489 1.082741 2.242287 3.303806 3.312621 28 H 2.715596 4.138712 4.781918 4.098566 2.690697 29 H 4.684785 5.976499 6.931476 6.481080 5.083845 30 H 7.602062 8.616767 9.821476 9.680228 8.351151 31 H 6.530840 7.677457 8.773518 8.478592 7.114357 32 H 6.530752 7.669372 8.768764 8.482265 7.122400 16 17 18 19 20 16 C 0.000000 17 C 1.410826 0.000000 18 C 2.439802 1.406891 0.000000 19 C 2.815932 2.438004 1.408069 0.000000 20 C 2.437761 2.816114 2.439068 1.408194 0.000000 21 C 1.409632 2.442709 2.818587 2.439583 1.407028 22 H 2.167738 3.427433 3.906054 3.425820 2.168334 23 H 3.422787 3.903842 3.424729 2.167841 1.087728 24 H 3.903825 3.423484 2.167473 1.087893 2.167514 25 H 3.425302 2.165652 1.087786 2.167929 3.424899 26 H 2.168573 1.087496 2.167519 3.424206 3.903607 27 H 2.948186 4.070774 5.100808 5.254798 4.444577 28 H 6.288153 7.128963 8.512788 9.103037 8.461846 29 H 8.399927 9.316911 10.670622 11.168033 10.416868 30 H 11.165095 12.156583 13.419030 13.759110 12.893560 31 H 10.181321 11.057120 12.376556 12.867094 12.124530 32 H 10.172545 11.209193 12.508465 12.852304 11.960870 21 22 23 24 25 21 C 0.000000 22 H 1.087469 0.000000 23 H 2.164700 2.495283 0.000000 24 H 3.424624 4.324141 2.496456 0.000000 25 H 3.906374 4.993840 4.323839 2.496705 0.000000 26 H 3.427103 4.324522 4.991335 4.323060 2.495667 27 H 3.210509 2.913478 5.023320 6.258355 6.027584 28 H 7.068328 6.745018 9.158356 10.190664 9.241455 29 H 9.025126 8.553619 11.006542 12.243199 11.428976 30 H 11.573536 10.971373 13.327740 14.782831 14.217001 31 H 10.774316 10.295168 12.681259 13.918375 13.105218 32 H 10.594101 9.969349 12.411279 13.901820 13.333491 26 27 28 29 30 26 H 0.000000 27 H 4.423204 0.000000 28 H 6.856058 4.779660 0.000000 29 H 9.089391 6.273641 2.491535 0.000000 30 H 12.034534 8.529024 5.977290 3.567330 0.000000 31 H 10.811516 7.758995 4.643950 2.266610 1.786927 32 H 11.095165 7.744668 4.643940 2.266540 1.786936 31 32 31 H 0.000000 32 H 1.788622 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.769042 -0.082022 0.020243 2 8 0 -5.703228 -1.066718 0.222486 3 6 0 -4.345477 -0.597276 0.132095 4 6 0 -4.049417 0.752025 -0.139359 5 6 0 -2.708215 1.165279 -0.218381 6 6 0 -1.662602 0.236855 -0.027756 7 6 0 -1.974832 -1.113833 0.244233 8 6 0 -3.314151 -1.530664 0.324041 9 1 0 -3.554622 -2.570124 0.533448 10 1 0 -1.185455 -1.842978 0.394799 11 6 0 -0.231269 0.705026 -0.117796 12 6 0 0.890366 -0.162696 0.025949 13 6 0 2.026822 0.618258 -0.116420 14 8 0 1.615040 1.926942 -0.340401 15 7 0 0.207426 1.988157 -0.342430 16 6 0 3.428859 0.073097 -0.028980 17 6 0 4.355359 0.628526 0.878503 18 6 0 5.659665 0.107238 0.958429 19 6 0 6.040623 -0.967222 0.131953 20 6 0 5.116240 -1.520262 -0.775059 21 6 0 3.811285 -1.000744 -0.858244 22 1 0 3.096983 -1.425727 -1.559494 23 1 0 5.410427 -2.349524 -1.414537 24 1 0 7.049405 -1.369799 0.193627 25 1 0 6.373129 0.534817 1.659446 26 1 0 4.058786 1.457724 1.516565 27 1 0 0.792756 -1.224840 0.212098 28 1 0 -2.473088 2.205904 -0.427752 29 1 0 -4.849806 1.471583 -0.287271 30 1 0 -7.713969 -0.614722 0.124729 31 1 0 -6.700988 0.706614 0.773611 32 1 0 -6.695308 0.352673 -0.979633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4102340 0.1272269 0.1197980 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1219.0409633090 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.43D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999841 0.017786 0.000816 -0.000880 Ang= 2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.658010507 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004293352 -0.000127704 0.026337482 2 8 0.030117803 0.000059642 0.007866813 3 6 -0.024778274 0.000104037 -0.030536626 4 6 0.003795926 -0.000034879 0.009734015 5 6 -0.013362252 -0.000002741 0.001305553 6 6 0.024211181 0.000530377 -0.002079804 7 6 -0.001925168 -0.000017627 -0.014461681 8 6 0.005884180 -0.000024955 0.001121719 9 1 0.000806241 0.000027446 -0.002072614 10 1 -0.001110277 0.000147983 -0.001101479 11 6 0.023886170 0.000223728 -0.002183917 12 6 0.013339579 -0.001690566 -0.005830823 13 6 -0.030532579 -0.001893382 -0.005369080 14 8 -0.015479384 0.001011785 0.022791995 15 7 -0.039237602 -0.000623766 0.011675801 16 6 0.014802820 0.002274826 -0.020120207 17 6 0.001054632 -0.006475999 0.008930599 18 6 -0.006707119 -0.006984234 -0.004204827 19 6 -0.002790755 -0.000031464 -0.009034678 20 6 0.002469166 0.008617485 -0.006078907 21 6 0.003844808 0.005103932 0.006706011 22 1 0.001615367 0.000750385 -0.000386484 23 1 0.000267864 0.000619414 -0.000901981 24 1 -0.000233990 -0.000074665 -0.001046331 25 1 -0.000804686 -0.000595402 -0.000571499 26 1 -0.000520410 -0.001428892 0.000177012 27 1 0.007722742 0.000572994 0.006020296 28 1 -0.001005117 -0.000015915 0.001356588 29 1 0.001422069 -0.000022662 0.002861952 30 1 -0.001623071 -0.000025948 0.003392194 31 1 0.000281396 0.001589593 -0.002138385 32 1 0.000295388 -0.001562824 -0.002158707 ------------------------------------------------------------------- Cartesian Forces: Max 0.039237602 RMS 0.010133603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045897977 RMS 0.008626394 Search for a local minimum. Step number 2 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.57D-02 DEPred=-4.44D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0463D-01 Trust test= 1.03D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00965 Eigenvalues --- 0.01006 0.01286 0.01295 0.01376 0.01520 Eigenvalues --- 0.01654 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.09889 0.10251 0.15774 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 0.16295 0.19831 0.22000 0.22001 Eigenvalues --- 0.22008 0.23009 0.23487 0.23873 0.24055 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26782 0.28466 0.28868 0.31559 0.32401 Eigenvalues --- 0.34802 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34960 0.38038 0.38278 Eigenvalues --- 0.38335 0.38340 0.38518 0.38709 0.40663 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.47921 RFO step: Lambda=-1.14680972D-02 EMin= 2.36633008D-03 Quartic linear search produced a step of 0.94869. Iteration 1 RMS(Cart)= 0.20603769 RMS(Int)= 0.00674017 Iteration 2 RMS(Cart)= 0.02304086 RMS(Int)= 0.00026236 Iteration 3 RMS(Cart)= 0.00009753 RMS(Int)= 0.00025900 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76862 -0.02510 -0.06258 -0.02355 -0.08614 2.68248 R2 2.05935 0.00028 -0.00043 0.00234 0.00190 2.06125 R3 2.06503 0.00209 0.00496 0.00183 0.00679 2.07182 R4 2.06504 0.00209 0.00497 0.00182 0.00679 2.07183 R5 2.72018 -0.04590 -0.10854 -0.05453 -0.16307 2.55711 R6 2.66039 -0.00800 -0.02991 0.01854 -0.01136 2.64903 R7 2.65349 -0.00961 -0.03645 0.02285 -0.01359 2.63990 R8 2.65629 -0.01188 -0.03380 0.00796 -0.02585 2.63044 R9 2.05300 -0.00276 -0.00646 -0.00261 -0.00907 2.04393 R10 2.66687 -0.00837 -0.02376 0.00517 -0.01860 2.64827 R11 2.05453 -0.00150 -0.00501 0.00142 -0.00358 2.05094 R12 2.66968 -0.00908 -0.02109 -0.00317 -0.02426 2.64542 R13 2.85092 -0.02266 -0.05621 -0.03453 -0.09075 2.76018 R14 2.65497 -0.01316 -0.03504 0.00386 -0.03118 2.62379 R15 2.05054 -0.00101 -0.00879 0.01127 0.00248 2.05302 R16 2.05464 -0.00163 -0.00490 0.00050 -0.00439 2.05025 R17 2.69355 -0.00058 0.00155 -0.00349 -0.00195 2.69161 R18 2.59749 -0.04553 -0.08958 -0.04425 -0.13396 2.46353 R19 2.61963 -0.02415 -0.06857 0.01777 -0.05067 2.56896 R20 2.04608 -0.00311 -0.01301 0.00801 -0.00501 2.04108 R21 2.62691 -0.02994 -0.06167 -0.02386 -0.08545 2.54147 R22 2.84751 -0.02148 -0.05945 -0.02028 -0.07973 2.76778 R23 2.66252 -0.01153 -0.02789 -0.00417 -0.03213 2.63039 R24 2.66607 -0.00829 -0.02451 0.00735 -0.01717 2.64891 R25 2.66382 -0.00851 -0.02666 0.01026 -0.01640 2.64742 R26 2.65864 -0.01176 -0.03157 0.00417 -0.02740 2.63124 R27 2.05507 -0.00132 -0.00449 0.00144 -0.00305 2.05202 R28 2.66086 -0.01058 -0.02946 0.00535 -0.02410 2.63676 R29 2.05562 -0.00112 -0.00397 0.00154 -0.00243 2.05319 R30 2.66110 -0.01089 -0.02923 0.00354 -0.02569 2.63541 R31 2.05582 -0.00107 -0.00378 0.00144 -0.00234 2.05348 R32 2.65890 -0.01144 -0.03132 0.00521 -0.02612 2.63278 R33 2.05551 -0.00108 -0.00407 0.00192 -0.00215 2.05336 R34 2.05502 -0.00138 -0.00454 0.00121 -0.00333 2.05169 A1 1.86399 -0.00726 -0.04425 0.02583 -0.01842 1.84558 A2 1.92259 0.00324 0.01134 0.00989 0.02097 1.94356 A3 1.92259 0.00324 0.01134 0.00994 0.02102 1.94361 A4 1.91843 0.00047 0.00740 -0.01617 -0.00877 1.90966 A5 1.91844 0.00047 0.00741 -0.01619 -0.00878 1.90966 A6 1.91721 -0.00030 0.00624 -0.01248 -0.00671 1.91050 A7 2.04690 -0.00281 -0.04506 0.07421 0.02915 2.07606 A8 2.12121 0.01347 0.02544 0.04605 0.07148 2.19269 A9 2.05716 -0.01295 -0.03532 -0.02169 -0.05702 2.00014 A10 2.10481 -0.00052 0.00989 -0.02436 -0.01446 2.09035 A11 2.08664 -0.00128 -0.00736 0.00618 -0.00118 2.08546 A12 2.10148 0.00229 0.00672 0.00791 0.01463 2.11611 A13 2.09507 -0.00101 0.00064 -0.01409 -0.01345 2.08161 A14 2.10127 0.00268 0.00652 0.00770 0.01421 2.11548 A15 2.09275 -0.00055 -0.00156 0.00083 -0.00072 2.09203 A16 2.08917 -0.00213 -0.00496 -0.00853 -0.01348 2.07568 A17 2.08430 -0.00334 -0.00957 -0.00609 -0.01567 2.06864 A18 2.08372 0.00058 -0.01012 0.02640 0.01628 2.10000 A19 2.11516 0.00276 0.01970 -0.02031 -0.00061 2.11455 A20 2.10050 0.00203 0.00579 0.00228 0.00807 2.10857 A21 2.10410 0.00021 0.00921 -0.01765 -0.00844 2.09566 A22 2.07858 -0.00224 -0.01500 0.01538 0.00037 2.07895 A23 2.08884 0.00043 -0.00527 0.01429 0.00903 2.09787 A24 2.09368 -0.00176 -0.00068 -0.01636 -0.01704 2.07664 A25 2.10066 0.00133 0.00595 0.00207 0.00801 2.10868 A26 2.15514 0.01969 0.05762 0.02287 0.08054 2.23567 A27 2.21711 -0.02600 -0.08227 -0.02089 -0.10311 2.11400 A28 1.91094 0.00631 0.02465 -0.00199 0.02254 1.93348 A29 1.86691 -0.00956 -0.01712 -0.03240 -0.04939 1.81751 A30 2.14550 0.01428 0.04848 0.02355 0.07195 2.21745 A31 2.27078 -0.00472 -0.03136 0.00884 -0.02260 2.24818 A32 1.87975 0.00344 -0.00494 0.04078 0.03600 1.91576 A33 2.15677 0.02462 0.05918 0.05530 0.11429 2.27106 A34 2.24666 -0.02806 -0.05424 -0.09610 -0.15046 2.09620 A35 1.91461 0.00194 0.02813 -0.04937 -0.02119 1.89341 A36 1.85257 -0.00213 -0.03072 0.04299 0.01202 1.86459 A37 2.10125 0.00226 0.00650 0.00257 0.00907 2.11032 A38 2.08736 -0.00108 -0.00667 0.00564 -0.00103 2.08633 A39 2.09457 -0.00118 0.00016 -0.00822 -0.00808 2.08649 A40 2.09381 0.00021 -0.00056 0.00341 0.00285 2.09665 A41 2.09265 -0.00083 -0.00165 -0.00502 -0.00667 2.08598 A42 2.09672 0.00061 0.00221 0.00161 0.00382 2.10054 A43 2.09465 0.00037 0.00024 0.00174 0.00199 2.09663 A44 2.09328 -0.00043 -0.00106 -0.00130 -0.00237 2.09091 A45 2.09526 0.00006 0.00082 -0.00044 0.00038 2.09564 A46 2.09456 0.00004 0.00015 -0.00140 -0.00123 2.09333 A47 2.09437 0.00002 -0.00002 0.00102 0.00099 2.09537 A48 2.09426 -0.00006 -0.00013 0.00037 0.00023 2.09449 A49 2.09657 0.00052 0.00206 -0.00093 0.00114 2.09771 A50 2.09501 0.00005 0.00059 -0.00010 0.00047 2.09549 A51 2.09160 -0.00057 -0.00265 0.00103 -0.00163 2.08997 A52 2.09221 0.00004 -0.00207 0.00539 0.00331 2.09552 A53 2.09308 -0.00075 -0.00125 -0.00516 -0.00641 2.08667 A54 2.09789 0.00070 0.00332 -0.00022 0.00310 2.10099 D1 3.14158 0.00000 -0.00001 0.00011 0.00010 -3.14150 D2 -1.05884 -0.00193 -0.01104 0.00143 -0.00998 -1.06881 D3 1.05881 0.00193 0.01102 -0.00121 0.01017 1.06898 D4 0.00000 -0.00001 0.00000 -0.00073 -0.00073 -0.00073 D5 3.14146 -0.00001 -0.00013 0.00005 -0.00007 3.14139 D6 3.14153 -0.00000 -0.00006 0.00055 0.00051 -3.14114 D7 -0.00006 -0.00001 -0.00006 0.00014 0.00010 0.00004 D8 0.00008 0.00001 0.00007 -0.00025 -0.00018 -0.00010 D9 -3.14151 0.00000 0.00008 -0.00066 -0.00059 3.14108 D10 -3.14158 -0.00000 0.00001 -0.00026 -0.00022 3.14138 D11 -0.00021 -0.00002 -0.00020 -0.00005 -0.00022 -0.00043 D12 -0.00012 -0.00001 -0.00012 0.00052 0.00040 0.00028 D13 3.14125 -0.00003 -0.00032 0.00073 0.00040 -3.14153 D14 0.00022 0.00001 0.00021 -0.00084 -0.00064 -0.00042 D15 3.14155 -0.00001 -0.00004 -0.00018 -0.00022 3.14133 D16 -3.14138 0.00002 0.00020 -0.00044 -0.00023 3.14157 D17 -0.00004 -0.00000 -0.00004 0.00023 0.00019 0.00014 D18 -0.00046 -0.00003 -0.00044 0.00165 0.00121 0.00075 D19 3.14142 -0.00001 -0.00016 0.00045 0.00028 -3.14149 D20 3.14139 -0.00001 -0.00019 0.00098 0.00079 -3.14100 D21 0.00008 0.00001 0.00008 -0.00022 -0.00014 -0.00006 D22 0.00041 0.00003 0.00039 -0.00138 -0.00098 -0.00057 D23 -3.14060 0.00008 0.00095 -0.00214 -0.00118 3.14141 D24 -3.14147 0.00001 0.00012 -0.00014 -0.00004 -3.14151 D25 0.00070 0.00007 0.00067 -0.00090 -0.00024 0.00047 D26 -3.11284 -0.00003 0.00066 -0.01299 -0.01236 -3.12520 D27 0.02945 0.00013 0.00133 -0.00485 -0.00348 0.02597 D28 0.02904 -0.00001 0.00094 -0.01421 -0.01331 0.01573 D29 -3.11185 0.00015 0.00161 -0.00608 -0.00444 -3.11628 D30 -0.00012 -0.00001 -0.00012 0.00030 0.00019 0.00006 D31 -3.14150 0.00001 0.00009 0.00009 0.00019 -3.14131 D32 3.14089 -0.00007 -0.00066 0.00104 0.00038 3.14127 D33 -0.00048 -0.00004 -0.00046 0.00083 0.00038 -0.00010 D34 -3.14148 0.00003 0.00011 0.00099 0.00172 -3.13976 D35 -0.00128 -0.00024 -0.00122 -0.00492 -0.00632 -0.00760 D36 -0.00048 -0.00012 -0.00045 -0.00591 -0.00645 -0.00693 D37 3.13971 -0.00039 -0.00178 -0.01182 -0.01449 3.12522 D38 3.14131 -0.00004 -0.00027 -0.00270 -0.00241 3.13890 D39 0.00034 0.00010 0.00032 0.00449 0.00503 0.00537 D40 0.00042 0.00009 0.00040 0.00488 0.00526 0.00568 D41 3.14053 -0.00027 -0.00101 -0.01072 -0.01315 3.12738 D42 -3.13964 0.00037 0.00185 0.01135 0.01339 -3.12625 D43 0.00047 0.00001 0.00045 -0.00424 -0.00502 -0.00455 D44 -0.00022 -0.00004 -0.00021 -0.00223 -0.00253 -0.00275 D45 -3.14023 0.00028 0.00129 0.01424 0.01347 -3.12676 D46 -2.18524 -0.00134 -0.00724 -0.08366 -0.09126 -2.27650 D47 0.95329 -0.00174 -0.01014 -0.08775 -0.09830 0.85499 D48 0.95455 -0.00174 -0.00896 -0.10254 -0.11109 0.84345 D49 -2.19011 -0.00214 -0.01186 -0.10663 -0.11813 -2.30824 D50 -0.00007 -0.00004 -0.00007 -0.00143 -0.00164 -0.00172 D51 3.13488 -0.00083 -0.00637 -0.00410 -0.01050 3.12438 D52 -0.00437 -0.00058 -0.00414 -0.00554 -0.00970 -0.01407 D53 -0.00364 -0.00043 -0.00346 -0.00002 -0.00347 -0.00712 D54 3.14030 -0.00018 -0.00123 -0.00146 -0.00268 3.13762 D55 -3.13413 0.00092 0.00708 0.00485 0.01189 -3.12224 D56 0.00647 0.00088 0.00614 0.00960 0.01569 0.02216 D57 0.00441 0.00053 0.00419 0.00079 0.00498 0.00939 D58 -3.13817 0.00049 0.00325 0.00554 0.00878 -3.12939 D59 0.00135 0.00014 0.00128 -0.00111 0.00018 0.00153 D60 -3.13986 0.00021 0.00164 0.00009 0.00174 -3.13813 D61 3.14059 -0.00011 -0.00095 0.00032 -0.00064 3.13995 D62 -0.00063 -0.00005 -0.00059 0.00152 0.00092 0.00029 D63 0.00016 0.00004 0.00016 0.00150 0.00166 0.00183 D64 3.14108 -0.00005 -0.00049 0.00049 -0.00001 3.14107 D65 3.14138 -0.00002 -0.00021 0.00030 0.00010 3.14148 D66 -0.00090 -0.00011 -0.00085 -0.00071 -0.00157 -0.00247 D67 0.00061 0.00006 0.00058 -0.00073 -0.00015 0.00046 D68 3.14034 -0.00020 -0.00119 -0.00350 -0.00471 3.13563 D69 -3.14030 0.00016 0.00123 0.00028 0.00152 -3.13878 D70 -0.00057 -0.00010 -0.00054 -0.00249 -0.00304 -0.00361 D71 -0.00290 -0.00035 -0.00275 -0.00043 -0.00320 -0.00610 D72 3.13969 -0.00030 -0.00181 -0.00519 -0.00703 3.13266 D73 3.14055 -0.00009 -0.00099 0.00234 0.00134 -3.14129 D74 -0.00005 -0.00004 -0.00004 -0.00242 -0.00248 -0.00253 Item Value Threshold Converged? Maximum Force 0.045898 0.000450 NO RMS Force 0.008626 0.000300 NO Maximum Displacement 0.707155 0.001800 NO RMS Displacement 0.206615 0.001200 NO Predicted change in Energy=-2.542366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340396 0.044143 -0.082869 2 8 0 0.233268 -0.024601 1.330922 3 6 0 1.363584 -0.013008 2.074762 4 6 0 2.670493 0.061613 1.573290 5 6 0 3.744883 0.064085 2.458310 6 6 0 3.544719 -0.006218 3.843565 7 6 0 2.232875 -0.080609 4.326519 8 6 0 1.152888 -0.084080 3.453928 9 1 0 0.136137 -0.141467 3.828131 10 1 0 2.048732 -0.136237 5.395765 11 6 0 4.686300 -0.002142 4.754715 12 6 0 4.676071 -0.084998 6.176603 13 6 0 5.990175 -0.037106 6.521421 14 8 0 6.746915 0.073232 5.415126 15 7 0 5.906348 0.095322 4.305861 16 6 0 6.620809 -0.065099 7.843049 17 6 0 7.590003 0.883080 8.198710 18 6 0 8.164160 0.853758 9.466875 19 6 0 7.778328 -0.120702 10.387995 20 6 0 6.817355 -1.068498 10.037105 21 6 0 6.241365 -1.045803 8.768742 22 1 0 5.499016 -1.787227 8.489509 23 1 0 6.519436 -1.831633 10.750931 24 1 0 8.227536 -0.142789 11.377208 25 1 0 8.912555 1.593270 9.738002 26 1 0 7.886456 1.640748 7.479550 27 1 0 3.810154 -0.158689 6.817975 28 1 0 4.759275 0.121416 2.076701 29 1 0 2.861103 0.117050 0.510063 30 1 0 -0.683275 0.020172 -0.458761 31 1 0 0.824071 0.974898 -0.401860 32 1 0 0.895844 -0.812069 -0.483360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419509 0.000000 3 C 2.388630 1.353162 0.000000 4 C 2.858761 2.450763 1.401804 0.000000 5 C 4.248355 3.689216 2.413222 1.391971 0.000000 6 C 5.068245 4.156852 2.808213 2.433726 1.401406 7 C 4.799973 3.602106 2.414673 2.791417 2.407760 8 C 3.631187 2.314388 1.396976 2.420981 2.780584 9 H 3.920726 2.501828 2.144162 3.398310 3.865451 10 H 5.741635 4.453237 3.393180 3.877763 3.397896 11 C 6.503172 5.617149 4.268806 3.766831 2.482766 12 C 7.615494 6.574403 5.272841 5.023379 3.836018 13 C 8.691562 7.751350 6.417063 5.959366 4.643323 14 O 8.442292 7.688817 6.336066 5.601523 4.213673 15 N 7.088258 6.406909 5.062237 4.235427 2.843651 16 C 10.113145 9.121958 7.804759 7.411541 6.105984 17 C 11.038350 10.105046 8.779181 8.292924 6.957578 18 C 12.371919 11.395802 10.081788 9.649693 8.323075 19 C 12.844805 11.788458 10.500971 10.189321 8.898468 20 C 12.066601 10.965289 9.708583 9.492618 8.255965 21 C 10.693944 9.615678 8.346783 8.108763 6.876469 22 H 10.171084 9.059819 7.835728 7.697587 6.548259 23 H 12.612307 11.468123 10.255053 10.130541 8.947595 24 H 13.913134 12.839399 11.561410 11.271173 9.984173 25 H 13.127498 12.191248 10.876228 10.390950 9.057436 26 H 10.801961 9.957425 8.631020 8.036408 6.697114 27 H 7.726708 6.551324 5.339007 5.371600 4.365840 28 H 4.918964 4.589363 3.398352 2.149422 1.085313 29 H 2.590531 2.756700 2.169738 1.081599 2.139986 30 H 1.090767 2.011224 3.257219 3.921569 5.302812 31 H 1.096359 2.085805 2.720422 2.853871 4.188233 32 H 1.096364 2.085841 2.720527 2.853508 4.187851 6 7 8 9 10 6 C 0.000000 7 C 1.399898 0.000000 8 C 2.424610 1.388452 0.000000 9 H 3.411299 2.156016 1.084945 0.000000 10 H 2.159678 1.086412 2.139156 2.472958 0.000000 11 C 1.460623 2.491747 3.766133 4.645638 2.717663 12 C 2.594076 3.064643 4.452615 5.111704 2.741395 13 C 3.626586 4.351643 5.728094 6.444724 4.100232 14 O 3.567938 4.645998 5.929940 6.801988 4.702891 15 N 2.408593 3.677742 4.832531 5.794794 4.015310 16 C 5.045956 5.623183 7.011626 7.627344 5.186343 17 C 6.010197 6.679924 8.055111 8.701252 6.292949 18 C 7.328057 7.904205 9.284019 9.860784 7.412995 19 C 7.795263 8.215544 9.590573 10.071512 7.599400 20 C 7.085092 7.389464 8.740337 9.167848 6.719444 21 C 5.710518 6.060771 7.420563 7.905775 5.457331 22 H 5.345659 5.559740 6.866339 7.293658 4.919500 23 H 7.739044 7.919202 9.224968 9.567044 7.179093 24 H 8.871483 9.254840 10.622263 11.066134 8.599729 25 H 8.131200 8.758090 10.124995 10.722005 8.304113 26 H 5.897759 6.698332 8.032534 8.750806 6.448168 27 H 2.990120 2.949790 4.287592 4.736863 2.264022 28 H 2.147847 3.388981 3.865878 4.950760 4.292973 29 H 3.405108 3.872863 3.409515 4.301377 4.959252 30 H 6.032134 5.604729 4.323366 4.367494 6.462492 31 H 5.136940 5.045433 4.012064 4.428584 6.028837 32 H 5.136946 5.045554 4.012266 4.428975 6.029097 11 12 13 14 15 11 C 0.000000 12 C 1.424337 0.000000 13 C 2.196034 1.359434 0.000000 14 O 2.165170 2.212076 1.344887 0.000000 15 N 1.303644 2.246279 2.221097 1.391945 0.000000 16 C 3.644735 2.561141 1.464644 2.435128 3.612185 17 C 4.590884 3.676560 2.493890 3.019104 4.313876 18 C 5.918828 4.886094 3.767698 4.362852 5.684101 19 C 6.427172 5.230784 4.260854 5.082406 6.367364 20 C 5.795011 4.522814 3.756066 4.761429 5.918747 21 C 4.429432 3.176866 2.476089 3.571353 4.618627 22 H 4.218497 2.987366 2.679091 3.803997 4.605738 23 H 6.531618 5.231941 4.624846 5.670192 6.754847 24 H 7.511162 6.297820 5.347487 6.146977 7.446379 25 H 6.726048 5.783419 4.641640 5.068310 6.386648 26 H 4.512739 3.870716 2.707229 2.831520 4.047402 27 H 2.247037 1.080092 2.203455 3.262872 3.281656 28 H 2.681857 4.105938 4.614736 3.885630 2.507113 29 H 4.621971 5.953537 6.778737 6.257883 4.866423 30 H 7.484195 8.530047 9.657182 9.471700 8.132061 31 H 6.516263 7.696588 8.697391 8.350474 6.983254 32 H 6.516208 7.692455 8.695961 8.355294 6.990362 16 17 18 19 20 16 C 0.000000 17 C 1.401740 0.000000 18 C 2.421372 1.392393 0.000000 19 C 2.796372 2.415785 1.395314 0.000000 20 C 2.420604 2.790222 2.415391 1.394600 0.000000 21 C 1.400952 2.421643 2.791570 2.416619 1.393207 22 H 2.154543 3.404017 3.877246 3.402472 2.156303 23 H 3.403924 3.876805 3.400771 2.154952 1.086591 24 H 3.883026 3.400251 2.155573 1.086655 2.154396 25 H 3.404869 2.150101 1.086500 2.155611 3.400637 26 H 2.154973 1.085881 2.155443 3.401978 3.876091 27 H 2.993212 4.156798 5.196065 5.337873 4.498201 28 H 6.062249 6.787647 8.169715 8.845955 8.307805 29 H 8.242648 9.058950 10.435019 11.036719 10.383737 30 H 11.057892 12.005980 13.322546 13.757569 12.946346 31 H 10.132240 10.943312 12.299737 12.883440 12.209297 32 H 10.132239 11.093405 12.434250 12.885377 12.075191 21 22 23 24 25 21 C 0.000000 22 H 1.085708 0.000000 23 H 2.150331 2.481382 0.000000 24 H 3.400648 4.299745 2.482342 0.000000 25 H 3.878070 4.963742 4.299187 2.483978 0.000000 26 H 3.403807 4.297778 4.962672 4.299893 2.481076 27 H 3.240872 2.880697 5.060345 6.348238 6.134363 28 H 6.952871 6.731586 9.063931 9.929657 8.838078 29 H 8.999121 8.617216 11.047902 12.122746 11.133469 30 H 11.585929 11.025378 13.452339 14.816183 14.090016 31 H 10.841137 10.418296 12.833494 13.957327 12.985483 32 H 10.687873 10.131758 12.604507 13.959754 13.210963 26 27 28 29 30 26 H 0.000000 27 H 4.504652 0.000000 28 H 6.424827 4.843446 0.000000 29 H 8.726372 6.384863 2.461185 0.000000 30 H 11.793360 8.554168 6.005012 3.675680 0.000000 31 H 10.603644 7.894792 4.728375 2.391026 1.785171 32 H 10.876254 7.888574 4.727728 2.390062 1.785175 31 32 31 H 0.000000 32 H 1.790264 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.717453 0.091498 0.001167 2 8 0 -5.680984 -0.853326 0.220356 3 6 0 -4.393702 -0.448546 0.119835 4 6 0 -3.967956 0.850724 -0.189508 5 6 0 -2.605447 1.126656 -0.260332 6 6 0 -1.649426 0.128805 -0.027404 7 6 0 -2.092709 -1.163025 0.279824 8 6 0 -3.449013 -1.450861 0.353223 9 1 0 -3.792672 -2.451955 0.591580 10 1 0 -1.373310 -1.955820 0.464844 11 6 0 -0.224515 0.439870 -0.106672 12 6 0 0.878978 -0.441330 0.079139 13 6 0 1.969667 0.349897 -0.100910 14 8 0 1.579165 1.609117 -0.366604 15 7 0 0.187800 1.649257 -0.365262 16 6 0 3.395439 0.024033 -0.022363 17 6 0 4.272852 0.809596 0.737842 18 6 0 5.621595 0.473028 0.817682 19 6 0 6.105385 -0.646486 0.139792 20 6 0 5.236834 -1.428638 -0.620976 21 6 0 3.886834 -1.095231 -0.706795 22 1 0 3.209567 -1.697219 -1.304860 23 1 0 5.612479 -2.297694 -1.154184 24 1 0 7.158287 -0.907788 0.202525 25 1 0 6.296332 1.083836 1.411084 26 1 0 3.892165 1.679170 1.265152 27 1 0 0.838218 -1.493883 0.318032 28 1 0 -2.269043 2.130394 -0.499592 29 1 0 -4.678611 1.644706 -0.375024 30 1 0 -7.650877 -0.456910 0.134359 31 1 0 -6.669977 0.911843 0.726966 32 1 0 -6.676775 0.500265 -1.015332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6996772 0.1274716 0.1210613 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1238.1396565958 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.04D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999209 0.039731 0.001387 0.000194 Ang= 4.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.678807631 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169578 -0.000049796 0.001329249 2 8 -0.005983951 0.000057985 -0.006506109 3 6 0.002201511 -0.000006174 0.001715788 4 6 -0.000366796 -0.000044441 0.000707618 5 6 -0.000886839 0.000096326 -0.000810262 6 6 0.000274933 0.000098310 -0.005020214 7 6 -0.003636878 -0.000209507 -0.000274861 8 6 0.002411384 -0.000229566 0.007433219 9 1 -0.000522740 0.000024665 -0.000869408 10 1 -0.000454729 0.000057561 -0.000506531 11 6 -0.010494650 -0.000630591 0.008080227 12 6 -0.006059117 -0.003002225 -0.000937360 13 6 -0.006498110 -0.000252748 0.011856494 14 8 0.002883668 0.002252302 -0.000605600 15 7 0.017933563 0.001925583 -0.014858909 16 6 0.004068016 -0.000506748 -0.001976722 17 6 0.002173205 -0.000081877 -0.000915782 18 6 0.000849312 0.000731084 0.000008127 19 6 0.000750694 0.000006621 0.001531225 20 6 -0.000976102 -0.001180203 0.000875966 21 6 -0.001140959 0.000847803 0.002291931 22 1 0.000135850 -0.000362692 -0.000347675 23 1 0.000011762 -0.000107716 -0.000029350 24 1 0.000026135 0.000030138 0.000011931 25 1 -0.000023526 0.000115458 -0.000075476 26 1 -0.000088117 -0.000101158 -0.000199513 27 1 0.002842060 0.000344240 0.002058970 28 1 -0.000309261 -0.000018448 -0.000052518 29 1 -0.000247486 0.000069252 -0.001992347 30 1 -0.000218963 0.000015006 -0.000518241 31 1 0.000569483 0.000576201 -0.000679527 32 1 0.000607072 -0.000464646 -0.000724338 ------------------------------------------------------------------- Cartesian Forces: Max 0.017933563 RMS 0.003559811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019001987 RMS 0.002591016 Search for a local minimum. Step number 3 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.08D-02 DEPred=-2.54D-02 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 8.4853D-01 1.3643D+00 Trust test= 8.18D-01 RLast= 4.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00369 0.00369 0.01008 Eigenvalues --- 0.01053 0.01278 0.01291 0.01389 0.01514 Eigenvalues --- 0.01649 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.09656 0.10287 0.15583 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16291 0.20502 0.22000 0.22002 Eigenvalues --- 0.22006 0.22998 0.23494 0.23895 0.24110 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25484 Eigenvalues --- 0.27521 0.28657 0.29219 0.32351 0.32894 Eigenvalues --- 0.34799 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34844 0.34953 0.37938 0.38248 Eigenvalues --- 0.38275 0.38475 0.38553 0.38995 0.41535 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.43236 0.53167 RFO step: Lambda=-5.29330773D-03 EMin= 2.35442988D-03 Quartic linear search produced a step of -0.07369. Iteration 1 RMS(Cart)= 0.12535715 RMS(Int)= 0.01689985 Iteration 2 RMS(Cart)= 0.06056179 RMS(Int)= 0.00106775 Iteration 3 RMS(Cart)= 0.00171369 RMS(Int)= 0.00005176 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00005175 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68248 0.00068 0.00635 -0.00936 -0.00301 2.67947 R2 2.06125 0.00038 -0.00014 0.00115 0.00101 2.06226 R3 2.07182 0.00094 -0.00050 0.00329 0.00279 2.07461 R4 2.07183 0.00094 -0.00050 0.00328 0.00278 2.07461 R5 2.55711 0.00796 0.01202 0.00124 0.01326 2.57036 R6 2.64903 0.00011 0.00084 -0.00224 -0.00140 2.64762 R7 2.63990 0.00528 0.00100 0.00860 0.00960 2.64950 R8 2.63044 0.00104 0.00190 -0.00182 0.00008 2.63053 R9 2.04393 0.00192 0.00067 0.00378 0.00445 2.04838 R10 2.64827 0.00151 0.00137 0.00041 0.00179 2.65006 R11 2.05094 -0.00027 0.00026 -0.00127 -0.00101 2.04993 R12 2.64542 0.00460 0.00179 0.00686 0.00865 2.65407 R13 2.76018 0.00922 0.00669 0.01721 0.02390 2.78407 R14 2.62379 0.00010 0.00230 -0.00397 -0.00167 2.62212 R15 2.05302 -0.00042 -0.00018 -0.00128 -0.00147 2.05155 R16 2.05025 0.00019 0.00032 -0.00016 0.00016 2.05041 R17 2.69161 0.00796 0.00014 0.01754 0.01766 2.70927 R18 2.46353 0.01900 0.00987 0.02563 0.03551 2.49904 R19 2.56896 0.00500 0.00373 0.00240 0.00611 2.57507 R20 2.04108 -0.00108 0.00037 -0.00387 -0.00350 2.03757 R21 2.54147 0.00761 0.00630 0.00491 0.01121 2.55268 R22 2.76778 0.00356 0.00588 0.00036 0.00623 2.77401 R23 2.63039 0.00380 0.00237 0.00408 0.00648 2.63688 R24 2.64891 0.00160 0.00127 0.00078 0.00204 2.65095 R25 2.64742 0.00220 0.00121 0.00206 0.00327 2.65069 R26 2.63124 0.00122 0.00202 -0.00129 0.00072 2.63197 R27 2.05202 0.00004 0.00022 -0.00040 -0.00018 2.05184 R28 2.63676 0.00153 0.00178 -0.00023 0.00154 2.63830 R29 2.05319 0.00004 0.00018 -0.00031 -0.00013 2.05306 R30 2.63541 0.00152 0.00189 -0.00037 0.00153 2.63694 R31 2.05348 0.00002 0.00017 -0.00035 -0.00017 2.05331 R32 2.63278 0.00117 0.00192 -0.00124 0.00068 2.63346 R33 2.05336 0.00005 0.00016 -0.00026 -0.00010 2.05326 R34 2.05169 0.00024 0.00025 0.00010 0.00035 2.05204 A1 1.84558 0.00054 0.00136 -0.00246 -0.00111 1.84447 A2 1.94356 0.00039 -0.00155 0.00522 0.00368 1.94724 A3 1.94361 0.00039 -0.00155 0.00520 0.00365 1.94726 A4 1.90966 -0.00031 0.00065 -0.00206 -0.00142 1.90825 A5 1.90966 -0.00031 0.00065 -0.00207 -0.00143 1.90823 A6 1.91050 -0.00067 0.00049 -0.00395 -0.00344 1.90706 A7 2.07606 -0.00317 -0.00215 -0.01110 -0.01325 2.06281 A8 2.19269 -0.00499 -0.00527 -0.00921 -0.01448 2.17821 A9 2.00014 0.00653 0.00420 0.01587 0.02007 2.02022 A10 2.09035 -0.00155 0.00107 -0.00666 -0.00560 2.08476 A11 2.08546 0.00127 0.00009 0.00361 0.00370 2.08916 A12 2.11611 -0.00124 -0.00108 -0.00347 -0.00455 2.11156 A13 2.08161 -0.00003 0.00099 -0.00014 0.00085 2.08246 A14 2.11548 0.00135 -0.00105 0.00636 0.00532 2.12080 A15 2.09203 -0.00084 0.00005 -0.00328 -0.00323 2.08880 A16 2.07568 -0.00051 0.00099 -0.00308 -0.00209 2.07359 A17 2.06864 -0.00227 0.00115 -0.01041 -0.00925 2.05938 A18 2.10000 0.00122 -0.00120 0.00545 0.00425 2.10425 A19 2.11455 0.00105 0.00005 0.00496 0.00501 2.11955 A20 2.10857 0.00107 -0.00059 0.00577 0.00517 2.11375 A21 2.09566 0.00001 0.00062 0.00062 0.00125 2.09691 A22 2.07895 -0.00108 -0.00003 -0.00640 -0.00642 2.07253 A23 2.09787 0.00013 -0.00067 0.00133 0.00065 2.09853 A24 2.07664 -0.00109 0.00126 -0.00785 -0.00659 2.07005 A25 2.10868 0.00096 -0.00059 0.00652 0.00593 2.11461 A26 2.23567 0.00179 -0.00593 0.01646 0.01053 2.24621 A27 2.11400 -0.00163 0.00760 -0.02167 -0.01406 2.09993 A28 1.93348 -0.00016 -0.00166 0.00520 0.00354 1.93702 A29 1.81751 0.00123 0.00364 -0.00142 0.00215 1.81966 A30 2.21745 0.00279 -0.00530 0.02745 0.02214 2.23959 A31 2.24818 -0.00402 0.00167 -0.02616 -0.02449 2.22369 A32 1.91576 -0.00127 -0.00265 -0.00385 -0.00655 1.90920 A33 2.27106 0.00796 -0.00842 0.04402 0.03556 2.30662 A34 2.09620 -0.00670 0.01109 -0.04048 -0.02941 2.06679 A35 1.89341 0.00579 0.00156 0.01827 0.01989 1.91330 A36 1.86459 -0.00559 -0.00089 -0.01819 -0.01901 1.84558 A37 2.11032 -0.00094 -0.00067 -0.00208 -0.00275 2.10758 A38 2.08633 0.00195 0.00008 0.00648 0.00656 2.09289 A39 2.08649 -0.00100 0.00060 -0.00442 -0.00383 2.08266 A40 2.09665 0.00040 -0.00021 0.00174 0.00153 2.09818 A41 2.08598 -0.00043 0.00049 -0.00285 -0.00236 2.08362 A42 2.10054 0.00003 -0.00028 0.00111 0.00083 2.10137 A43 2.09663 0.00027 -0.00015 0.00115 0.00100 2.09764 A44 2.09091 -0.00025 0.00017 -0.00146 -0.00129 2.08962 A45 2.09564 -0.00001 -0.00003 0.00030 0.00028 2.09592 A46 2.09333 -0.00023 0.00009 -0.00112 -0.00103 2.09230 A47 2.09537 0.00008 -0.00007 0.00040 0.00032 2.09569 A48 2.09449 0.00015 -0.00002 0.00072 0.00070 2.09519 A49 2.09771 -0.00019 -0.00008 -0.00059 -0.00067 2.09704 A50 2.09549 0.00015 -0.00003 0.00081 0.00077 2.09626 A51 2.08997 0.00004 0.00012 -0.00026 -0.00014 2.08982 A52 2.09552 0.00075 -0.00024 0.00319 0.00294 2.09846 A53 2.08667 -0.00053 0.00047 -0.00313 -0.00267 2.08400 A54 2.10099 -0.00022 -0.00023 -0.00007 -0.00030 2.10069 D1 -3.14150 0.00000 -0.00001 0.00022 0.00021 -3.14128 D2 -1.06881 0.00016 0.00074 -0.00093 -0.00018 -1.06899 D3 1.06898 -0.00015 -0.00075 0.00140 0.00064 1.06961 D4 -0.00073 0.00000 0.00005 -0.00017 -0.00011 -0.00084 D5 3.14139 -0.00001 0.00001 -0.00059 -0.00058 3.14080 D6 -3.14114 -0.00001 -0.00004 -0.00042 -0.00045 3.14159 D7 0.00004 -0.00001 -0.00001 -0.00042 -0.00042 -0.00038 D8 -0.00010 -0.00000 0.00001 0.00003 0.00004 -0.00006 D9 3.14108 0.00000 0.00004 0.00003 0.00007 3.14116 D10 3.14138 -0.00000 0.00002 -0.00001 0.00001 3.14139 D11 -0.00043 -0.00000 0.00002 -0.00027 -0.00025 -0.00068 D12 0.00028 -0.00001 -0.00003 -0.00040 -0.00043 -0.00015 D13 -3.14153 -0.00001 -0.00003 -0.00066 -0.00069 3.14096 D14 -0.00042 0.00001 0.00005 0.00054 0.00059 0.00017 D15 3.14133 -0.00000 0.00002 -0.00005 -0.00003 3.14130 D16 3.14157 0.00001 0.00002 0.00054 0.00056 -3.14105 D17 0.00014 -0.00000 -0.00001 -0.00005 -0.00006 0.00008 D18 0.00075 -0.00002 -0.00009 -0.00073 -0.00082 -0.00007 D19 -3.14149 0.00000 -0.00002 0.00019 0.00017 -3.14131 D20 -3.14100 -0.00000 -0.00006 -0.00015 -0.00021 -3.14121 D21 -0.00006 0.00002 0.00001 0.00078 0.00079 0.00073 D22 -0.00057 0.00001 0.00007 0.00036 0.00043 -0.00014 D23 3.14141 0.00004 0.00009 0.00169 0.00178 -3.14000 D24 -3.14151 -0.00001 0.00000 -0.00058 -0.00058 3.14110 D25 0.00047 0.00002 0.00002 0.00076 0.00078 0.00125 D26 -3.12520 0.00000 0.00091 -0.00488 -0.00401 -3.12921 D27 0.02597 -0.00005 0.00026 -0.00505 -0.00476 0.02122 D28 0.01573 0.00002 0.00098 -0.00393 -0.00299 0.01274 D29 -3.11628 -0.00003 0.00033 -0.00411 -0.00373 -3.12002 D30 0.00006 0.00001 -0.00001 0.00021 0.00019 0.00025 D31 -3.14131 0.00001 -0.00001 0.00047 0.00046 -3.14085 D32 3.14127 -0.00002 -0.00003 -0.00112 -0.00114 3.14013 D33 -0.00010 -0.00002 -0.00003 -0.00085 -0.00087 -0.00097 D34 -3.13976 0.00007 -0.00013 0.00211 0.00203 -3.13772 D35 -0.00760 -0.00024 0.00047 -0.01130 -0.01105 -0.01865 D36 -0.00693 0.00011 0.00048 0.00214 0.00264 -0.00430 D37 3.12522 -0.00020 0.00107 -0.01127 -0.01045 3.11478 D38 3.13890 -0.00004 0.00018 -0.00276 -0.00266 3.13624 D39 0.00537 -0.00009 -0.00037 -0.00299 -0.00334 0.00203 D40 0.00568 -0.00009 -0.00039 -0.00042 -0.00084 0.00484 D41 3.12738 -0.00037 0.00097 -0.01952 -0.01866 3.10872 D42 -3.12625 0.00017 -0.00099 0.01292 0.01174 -3.11451 D43 -0.00455 -0.00010 0.00037 -0.00618 -0.00608 -0.01063 D44 -0.00275 0.00005 0.00019 -0.00135 -0.00114 -0.00388 D45 -3.12676 0.00011 -0.00099 0.01446 0.01306 -3.11370 D46 -2.27650 -0.00195 0.00673 -0.29647 -0.28976 -2.56627 D47 0.85499 -0.00194 0.00724 -0.29925 -0.29203 0.56296 D48 0.84345 -0.00217 0.00819 -0.31678 -0.30857 0.53488 D49 -2.30824 -0.00217 0.00871 -0.31955 -0.31083 -2.61907 D50 -0.00172 0.00003 0.00012 0.00270 0.00278 0.00107 D51 3.12438 -0.00004 0.00077 -0.00729 -0.00651 3.11787 D52 -0.01407 -0.00004 0.00072 -0.00597 -0.00524 -0.01931 D53 -0.00712 -0.00006 0.00026 -0.00458 -0.00432 -0.01143 D54 3.13762 -0.00006 0.00020 -0.00325 -0.00305 3.13457 D55 -3.12224 0.00010 -0.00088 0.00944 0.00857 -3.11367 D56 0.02216 0.00023 -0.00116 0.01547 0.01431 0.03647 D57 0.00939 0.00010 -0.00037 0.00671 0.00635 0.01574 D58 -3.12939 0.00024 -0.00065 0.01274 0.01209 -3.11731 D59 0.00153 -0.00001 -0.00001 0.00009 0.00008 0.00161 D60 -3.13813 0.00004 -0.00013 0.00250 0.00237 -3.13576 D61 3.13995 -0.00001 0.00005 -0.00126 -0.00120 3.13875 D62 0.00029 0.00003 -0.00007 0.00115 0.00108 0.00138 D63 0.00183 0.00005 -0.00012 0.00233 0.00221 0.00404 D64 3.14107 0.00000 0.00000 -0.00002 -0.00003 3.14104 D65 3.14148 0.00000 -0.00001 -0.00009 -0.00009 3.14139 D66 -0.00247 -0.00004 0.00012 -0.00244 -0.00232 -0.00479 D67 0.00046 -0.00001 0.00001 -0.00019 -0.00019 0.00027 D68 3.13563 -0.00012 0.00035 -0.00632 -0.00598 3.12966 D69 -3.13878 0.00003 -0.00011 0.00216 0.00205 -3.13674 D70 -0.00361 -0.00008 0.00022 -0.00396 -0.00374 -0.00735 D71 -0.00610 -0.00007 0.00024 -0.00436 -0.00413 -0.01023 D72 3.13266 -0.00020 0.00052 -0.01044 -0.00993 3.12273 D73 -3.14129 0.00004 -0.00010 0.00174 0.00163 -3.13966 D74 -0.00253 -0.00010 0.00018 -0.00434 -0.00417 -0.00669 Item Value Threshold Converged? Maximum Force 0.019002 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.603547 0.001800 NO RMS Displacement 0.181099 0.001200 NO Predicted change in Energy=-3.419237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385863 0.069569 -0.135773 2 8 0 0.227844 -0.129256 1.259213 3 6 0 1.336497 -0.076338 2.045449 4 6 0 2.636464 0.160842 1.579821 5 6 0 3.696823 0.192613 2.481118 6 6 0 3.497620 -0.008286 3.854634 7 6 0 2.187868 -0.244769 4.303158 8 6 0 1.121480 -0.278902 3.416031 9 1 0 0.109220 -0.460850 3.761743 10 1 0 1.993619 -0.403379 5.359432 11 6 0 4.635117 0.030118 4.790125 12 6 0 4.634334 -0.163505 6.210672 13 6 0 5.940530 -0.016824 6.570121 14 8 0 6.680608 0.249899 5.472007 15 7 0 5.855948 0.278785 4.346764 16 6 0 6.614185 -0.057015 7.873743 17 6 0 7.740054 0.741438 8.124344 18 6 0 8.353567 0.715511 9.374446 19 6 0 7.852699 -0.106978 10.385300 20 6 0 6.737162 -0.908693 10.140364 21 6 0 6.122871 -0.890146 8.889630 22 1 0 5.265296 -1.525612 8.689869 23 1 0 6.351001 -1.558467 10.920900 24 1 0 8.333053 -0.126169 11.359728 25 1 0 9.221797 1.341222 9.561524 26 1 0 8.125078 1.381765 7.336519 27 1 0 3.794595 -0.358084 6.858418 28 1 0 4.703227 0.376010 2.120202 29 1 0 2.831136 0.320273 0.525477 30 1 0 -0.615716 -0.014099 -0.560946 31 1 0 0.793132 1.064542 -0.358042 32 1 0 1.034999 -0.695405 -0.581508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417917 0.000000 3 C 2.383847 1.360177 0.000000 4 C 2.831396 2.447120 1.401063 0.000000 5 C 4.222051 3.691946 2.415218 1.392015 0.000000 6 C 5.060874 4.176396 2.819261 2.438230 1.402351 7 C 4.801056 3.622242 2.418770 2.789681 2.405842 8 C 3.643882 2.339411 1.402055 2.420788 2.780067 9 H 3.943159 2.527189 2.144697 3.396210 3.864958 10 H 5.745071 4.472684 3.394296 3.875184 3.397175 11 C 6.505551 5.649495 4.292490 3.783881 2.497662 12 C 7.640759 6.628369 5.313417 5.053856 3.862035 13 C 8.708089 7.800844 6.455487 5.987613 4.668836 14 O 8.432291 7.715540 6.356670 5.613568 4.225124 15 N 7.075220 6.432342 5.084053 4.246759 2.854800 16 C 10.146939 9.194704 7.862784 7.448703 6.136263 17 C 11.079940 10.213786 8.867201 8.319525 6.963830 18 C 12.423599 11.515121 10.177450 9.682412 8.335266 19 C 12.902627 11.892198 10.583711 10.238031 8.935164 20 C 12.120024 11.038731 9.766659 9.552095 8.313879 21 C 10.737422 9.672309 8.391333 8.166573 6.937370 22 H 10.210065 9.085173 7.853926 7.765800 6.630308 23 H 12.668204 11.527527 10.301242 10.198508 9.018916 24 H 13.976505 12.950476 11.649466 11.321664 10.021276 25 H 13.180608 12.328093 10.985391 10.414773 9.054104 26 H 10.837549 10.078846 8.729623 8.047056 6.678207 27 H 7.792372 6.642678 5.411681 5.429009 4.412888 28 H 4.880877 4.585373 3.397804 2.147048 1.084778 29 H 2.545480 2.741820 2.168308 1.083954 2.142485 30 H 1.091298 2.009436 3.257040 3.897456 5.281560 31 H 1.097835 2.088113 2.715441 2.823094 4.153614 32 H 1.097836 2.088128 2.715705 2.822976 4.153741 6 7 8 9 10 6 C 0.000000 7 C 1.404475 0.000000 8 C 2.431388 1.387567 0.000000 9 H 3.419751 2.158841 1.085031 0.000000 10 H 2.163917 1.085636 2.133759 2.471209 0.000000 11 C 1.473268 2.510325 3.785403 4.667158 2.736703 12 C 2.620520 3.103290 4.490376 5.153865 2.784874 13 C 3.652636 4.390166 5.765432 6.487551 4.146480 14 O 3.579660 4.668578 5.950678 6.827394 4.733636 15 N 2.426172 3.705513 4.857207 5.823589 4.050732 16 C 5.086118 5.690046 7.077446 7.706244 5.271751 17 C 6.065538 6.811816 8.186258 8.871720 6.478955 18 C 7.387315 8.040892 9.423091 10.042685 7.604025 19 C 7.850226 8.312746 9.690695 10.195989 7.725026 20 C 7.128518 7.430333 8.783460 9.209614 6.753803 21 C 5.746373 6.077540 7.439612 7.914766 5.454353 22 H 5.367164 5.509478 6.821939 7.211467 4.801571 23 H 7.776693 7.927925 9.236246 9.561282 7.158976 24 H 8.928703 9.358020 10.729978 11.201465 8.733202 25 H 8.194875 8.924234 10.295971 10.950981 8.540947 26 H 5.955597 6.862752 8.196245 8.968179 6.685088 27 H 3.038630 3.020558 4.359111 4.814764 2.343614 28 H 2.146957 3.387874 3.864840 4.949736 4.294419 29 H 3.411076 3.873492 3.411339 4.300279 4.959055 30 H 6.034643 5.618968 4.347910 4.405765 6.481593 31 H 5.119752 5.038489 4.019487 4.446030 6.023742 32 H 5.120156 5.039062 4.020109 4.447012 6.024866 11 12 13 14 15 11 C 0.000000 12 C 1.433682 0.000000 13 C 2.207871 1.362669 0.000000 14 O 2.167325 2.214445 1.350819 0.000000 15 N 1.322434 2.272028 2.244517 1.395374 0.000000 16 C 3.665106 2.587848 1.467943 2.422178 3.623157 17 C 4.611250 3.758532 2.495768 2.898090 4.246647 18 C 5.942443 4.961334 3.771379 4.271372 5.630845 19 C 6.455820 5.271488 4.268502 5.063754 6.371792 20 C 5.824518 4.518813 3.765194 4.810311 5.979334 21 C 4.457156 3.149693 2.485168 3.645672 4.698434 22 H 4.245636 2.898252 2.688068 3.938297 4.739966 23 H 6.561574 5.203759 4.634050 5.750588 6.843963 24 H 7.540480 6.339928 5.355040 6.126766 7.448604 25 H 6.747064 5.876839 4.643221 4.936880 6.296939 26 H 4.526687 3.980036 2.704749 2.616108 3.912052 27 H 2.266057 1.078238 2.191941 3.258964 3.311070 28 H 2.693096 4.126471 4.635409 3.893653 2.509143 29 H 4.639586 5.983895 6.805857 6.268297 4.873750 30 H 7.497144 8.569724 9.686924 9.471144 8.127351 31 H 6.506497 7.707849 8.698535 8.325593 6.955913 32 H 6.507048 7.705312 8.698880 8.331359 6.962648 16 17 18 19 20 16 C 0.000000 17 C 1.402821 0.000000 18 C 2.423707 1.392776 0.000000 19 C 2.800773 2.417523 1.396131 0.000000 20 C 2.424469 2.791605 2.416078 1.395408 0.000000 21 C 1.402684 2.421365 2.790911 2.417164 1.393568 22 H 2.154609 3.403493 3.876687 3.403185 2.156598 23 H 3.407167 3.878112 3.401876 2.156104 1.086537 24 H 3.887336 3.401779 2.156430 1.086563 2.155472 25 H 3.406363 2.149603 1.086433 2.156460 3.401556 26 H 2.154413 1.085786 2.156212 3.403764 3.877377 27 H 3.011912 4.286976 5.316693 5.382393 4.442188 28 H 6.078035 6.738366 8.127995 8.858007 8.373192 29 H 8.273501 9.056359 10.438281 11.073154 10.450524 30 H 11.109334 12.075761 13.404939 13.839906 13.014728 31 H 10.144202 10.968819 12.328963 12.908499 12.224634 32 H 10.150179 11.082154 12.436766 12.926645 12.145727 21 22 23 24 25 21 C 0.000000 22 H 1.085891 0.000000 23 H 2.150524 2.481398 0.000000 24 H 3.401462 4.300898 2.484467 0.000000 25 H 3.877343 4.963107 4.300880 2.485285 0.000000 26 H 3.403317 4.296830 4.963879 4.301550 2.480944 27 H 3.135248 2.623031 4.947715 6.396340 6.296741 28 H 7.031621 6.862405 9.160220 9.939651 8.759132 29 H 9.069713 8.717208 11.134807 12.159416 11.114542 30 H 11.639992 11.065647 13.518617 14.906223 14.180197 31 H 10.851100 10.419877 12.844634 13.984789 13.019860 32 H 10.752992 10.224631 12.700793 14.006382 13.192900 26 27 28 29 30 26 H 0.000000 27 H 4.691347 0.000000 28 H 6.319064 4.880081 0.000000 29 H 8.691541 6.441627 2.459874 0.000000 30 H 11.862541 8.638063 5.969246 3.629450 0.000000 31 H 10.633172 7.944177 4.680236 2.342649 1.785913 32 H 10.829543 7.942397 4.680071 2.341607 1.785906 31 32 31 H 0.000000 32 H 1.790488 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.727091 0.189380 0.012190 2 8 0 -5.738091 -0.814297 0.170301 3 6 0 -4.430937 -0.445916 0.094643 4 6 0 -3.980322 0.861436 -0.130639 5 6 0 -2.613666 1.119569 -0.188302 6 6 0 -1.667192 0.097626 -0.025804 7 6 0 -2.137271 -1.206607 0.199034 8 6 0 -3.496651 -1.478293 0.259163 9 1 0 -3.860689 -2.485455 0.433499 10 1 0 -1.435108 -2.023999 0.331097 11 6 0 -0.225583 0.394456 -0.090409 12 6 0 0.881804 -0.507273 0.036163 13 6 0 1.979748 0.288789 -0.096766 14 8 0 1.586571 1.567767 -0.282078 15 7 0 0.192807 1.634711 -0.278952 16 6 0 3.418034 0.002550 -0.031504 17 6 0 4.316818 0.954647 0.472088 18 6 0 5.675684 0.660702 0.555186 19 6 0 6.151806 -0.582945 0.135862 20 6 0 5.263916 -1.531924 -0.372323 21 6 0 3.904086 -1.240716 -0.462279 22 1 0 3.212616 -1.970098 -0.873411 23 1 0 5.631955 -2.496833 -0.710050 24 1 0 7.212347 -0.810156 0.201023 25 1 0 6.363958 1.401984 0.951563 26 1 0 3.942404 1.919756 0.799669 27 1 0 0.861305 -1.569850 0.218115 28 1 0 -2.265152 2.131872 -0.363013 29 1 0 -4.680718 1.678287 -0.261625 30 1 0 -7.685636 -0.323266 0.108724 31 1 0 -6.647406 0.960504 0.789531 32 1 0 -6.666455 0.663625 -0.976070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7436408 0.1264702 0.1190788 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6265277037 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999809 0.019554 -0.000033 0.000655 Ang= 2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.682232631 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815438 0.000004176 -0.000926063 2 8 -0.001024510 -0.000098922 -0.000358345 3 6 0.000725262 -0.000099393 0.001604085 4 6 -0.000007868 0.000037465 -0.000328107 5 6 0.000936511 0.000055836 0.000638496 6 6 0.000933997 -0.000013189 -0.000130837 7 6 -0.000373320 -0.000054475 0.000102647 8 6 0.000213773 -0.000034162 0.000587077 9 1 -0.000262370 -0.000037710 -0.000009899 10 1 0.000059569 -0.000081340 0.000420977 11 6 -0.001976071 -0.000330681 0.001158254 12 6 -0.001700544 -0.001151137 -0.006437809 13 6 0.000115313 0.000697008 0.005677263 14 8 0.003552500 0.001260504 -0.000361613 15 7 -0.000874764 -0.000110725 0.001714310 16 6 -0.000222565 -0.000492281 -0.003727402 17 6 0.001610375 0.000416215 -0.001024603 18 6 0.000133302 -0.000063218 -0.000176578 19 6 0.000796295 0.000285393 0.000883956 20 6 -0.000962465 -0.000966652 -0.000477686 21 6 -0.000688690 0.001001320 0.001370331 22 1 -0.000058928 -0.000442123 0.000317672 23 1 -0.000089578 -0.000011598 -0.000023832 24 1 -0.000027464 0.000043836 0.000059134 25 1 0.000066914 0.000006318 -0.000111759 26 1 -0.000203130 -0.000075033 0.000141514 27 1 -0.000288338 0.000075552 0.000304299 28 1 0.000140421 0.000060556 -0.000297086 29 1 0.000171738 0.000019019 0.000082478 30 1 0.000055810 0.000071608 -0.000508037 31 1 0.000041011 -0.000034682 -0.000085222 32 1 0.000023254 0.000062517 -0.000077613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006437809 RMS 0.001193400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003274437 RMS 0.000744569 Search for a local minimum. Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.43D-03 DEPred=-3.42D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 1.4270D+00 1.8282D+00 Trust test= 1.00D+00 RLast= 6.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00246 0.00369 0.00369 0.01016 Eigenvalues --- 0.01067 0.01273 0.01290 0.01388 0.01513 Eigenvalues --- 0.01651 0.01760 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01774 0.09617 0.10277 0.15043 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16304 0.19438 0.21989 0.22001 Eigenvalues --- 0.22005 0.22998 0.23491 0.23625 0.24083 Eigenvalues --- 0.24884 0.24997 0.24999 0.25000 0.25327 Eigenvalues --- 0.28122 0.28476 0.30299 0.32280 0.32480 Eigenvalues --- 0.34793 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34846 0.34995 0.37987 0.38236 Eigenvalues --- 0.38270 0.38483 0.38693 0.39776 0.41295 Eigenvalues --- 0.41582 0.41789 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.47528 0.50203 RFO step: Lambda=-1.39804033D-03 EMin= 2.35860241D-03 Quartic linear search produced a step of 0.36850. Iteration 1 RMS(Cart)= 0.12161245 RMS(Int)= 0.02163502 Iteration 2 RMS(Cart)= 0.07810565 RMS(Int)= 0.00178531 Iteration 3 RMS(Cart)= 0.00294059 RMS(Int)= 0.00002013 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00002004 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67947 0.00151 -0.00111 0.00404 0.00294 2.68241 R2 2.06226 0.00014 0.00037 0.00018 0.00055 2.06280 R3 2.07461 0.00000 0.00103 -0.00061 0.00042 2.07503 R4 2.07461 0.00000 0.00102 -0.00060 0.00042 2.07503 R5 2.57036 0.00253 0.00488 0.00130 0.00618 2.57654 R6 2.64762 0.00097 -0.00052 0.00193 0.00142 2.64904 R7 2.64950 0.00049 0.00354 -0.00314 0.00040 2.64990 R8 2.63053 0.00068 0.00003 0.00049 0.00053 2.63105 R9 2.04838 -0.00005 0.00164 -0.00177 -0.00013 2.04825 R10 2.65006 -0.00019 0.00066 -0.00223 -0.00157 2.64849 R11 2.04993 0.00024 -0.00037 0.00093 0.00056 2.05049 R12 2.65407 0.00059 0.00319 -0.00177 0.00141 2.65549 R13 2.78407 -0.00108 0.00881 -0.01431 -0.00551 2.77857 R14 2.62212 0.00001 -0.00062 -0.00112 -0.00174 2.62038 R15 2.05155 0.00041 -0.00054 0.00145 0.00091 2.05246 R16 2.05041 0.00025 0.00006 0.00062 0.00068 2.05110 R17 2.70927 -0.00325 0.00651 -0.01546 -0.00896 2.70031 R18 2.49904 0.00022 0.01308 -0.01399 -0.00092 2.49812 R19 2.57507 0.00325 0.00225 0.00501 0.00726 2.58233 R20 2.03757 0.00039 -0.00129 0.00182 0.00053 2.03810 R21 2.55268 0.00129 0.00413 -0.00144 0.00270 2.55538 R22 2.77401 -0.00229 0.00230 -0.01466 -0.01236 2.76165 R23 2.63688 0.00065 0.00239 -0.00096 0.00143 2.63831 R24 2.65095 0.00105 0.00075 0.00147 0.00222 2.65317 R25 2.65069 0.00122 0.00121 0.00147 0.00268 2.65337 R26 2.63197 0.00037 0.00027 -0.00050 -0.00023 2.63173 R27 2.05184 -0.00022 -0.00007 -0.00096 -0.00102 2.05081 R28 2.63830 0.00074 0.00057 0.00040 0.00097 2.63927 R29 2.05306 0.00004 -0.00005 -0.00002 -0.00006 2.05300 R30 2.63694 0.00116 0.00056 0.00169 0.00225 2.63919 R31 2.05331 0.00004 -0.00006 0.00001 -0.00005 2.05326 R32 2.63346 -0.00026 0.00025 -0.00247 -0.00221 2.63125 R33 2.05326 0.00002 -0.00004 -0.00009 -0.00013 2.05313 R34 2.05204 0.00025 0.00013 0.00058 0.00071 2.05274 A1 1.84447 0.00077 -0.00041 0.00436 0.00395 1.84842 A2 1.94724 -0.00003 0.00136 -0.00106 0.00030 1.94754 A3 1.94726 -0.00003 0.00135 -0.00100 0.00034 1.94760 A4 1.90825 -0.00025 -0.00052 -0.00063 -0.00116 1.90709 A5 1.90823 -0.00025 -0.00053 -0.00067 -0.00120 1.90703 A6 1.90706 -0.00019 -0.00127 -0.00087 -0.00214 1.90492 A7 2.06281 0.00145 -0.00488 0.00864 0.00375 2.06656 A8 2.17821 0.00004 -0.00534 0.00538 0.00005 2.17826 A9 2.02022 0.00016 0.00740 -0.00681 0.00058 2.02080 A10 2.08476 -0.00020 -0.00206 0.00143 -0.00063 2.08413 A11 2.08916 0.00030 0.00136 0.00043 0.00180 2.09096 A12 2.11156 0.00004 -0.00167 0.00219 0.00052 2.11208 A13 2.08246 -0.00034 0.00031 -0.00262 -0.00231 2.08015 A14 2.12080 -0.00052 0.00196 -0.00423 -0.00226 2.11854 A15 2.08880 0.00002 -0.00119 0.00047 -0.00072 2.08808 A16 2.07359 0.00050 -0.00077 0.00376 0.00298 2.07657 A17 2.05938 0.00043 -0.00341 0.00440 0.00099 2.06038 A18 2.10425 0.00062 0.00157 0.00128 0.00285 2.10710 A19 2.11955 -0.00105 0.00184 -0.00568 -0.00384 2.11571 A20 2.11375 0.00011 0.00191 -0.00082 0.00108 2.11483 A21 2.09691 -0.00019 0.00046 -0.00108 -0.00062 2.09629 A22 2.07253 0.00008 -0.00237 0.00190 -0.00046 2.07207 A23 2.09853 -0.00011 0.00024 -0.00122 -0.00098 2.09754 A24 2.07005 -0.00004 -0.00243 0.00161 -0.00081 2.06923 A25 2.11461 0.00015 0.00219 -0.00039 0.00180 2.11641 A26 2.24621 -0.00066 0.00388 -0.00304 0.00085 2.24706 A27 2.09993 0.00120 -0.00518 0.00722 0.00205 2.10198 A28 1.93702 -0.00054 0.00130 -0.00416 -0.00288 1.93413 A29 1.81966 0.00089 0.00079 0.00308 0.00385 1.82351 A30 2.23959 -0.00038 0.00816 -0.00599 0.00216 2.24175 A31 2.22369 -0.00051 -0.00902 0.00295 -0.00607 2.21762 A32 1.90920 -0.00045 -0.00241 0.00039 -0.00210 1.90710 A33 2.30662 0.00327 0.01310 0.00819 0.02122 2.32785 A34 2.06679 -0.00282 -0.01084 -0.00776 -0.01867 2.04812 A35 1.91330 -0.00194 0.00733 -0.01257 -0.00524 1.90806 A36 1.84558 0.00204 -0.00701 0.01330 0.00627 1.85185 A37 2.10758 -0.00083 -0.00101 -0.00309 -0.00411 2.10347 A38 2.09289 0.00094 0.00242 0.00241 0.00482 2.09771 A39 2.08266 -0.00011 -0.00141 0.00076 -0.00066 2.08200 A40 2.09818 -0.00021 0.00056 -0.00160 -0.00104 2.09714 A41 2.08362 0.00002 -0.00087 0.00053 -0.00034 2.08328 A42 2.10137 0.00019 0.00031 0.00109 0.00139 2.10276 A43 2.09764 0.00027 0.00037 0.00128 0.00165 2.09928 A44 2.08962 -0.00024 -0.00047 -0.00129 -0.00176 2.08786 A45 2.09592 -0.00003 0.00010 0.00001 0.00011 2.09603 A46 2.09230 -0.00015 -0.00038 -0.00063 -0.00101 2.09129 A47 2.09569 0.00008 0.00012 0.00043 0.00055 2.09625 A48 2.09519 0.00007 0.00026 0.00020 0.00045 2.09564 A49 2.09704 0.00002 -0.00025 0.00032 0.00008 2.09711 A50 2.09626 0.00007 0.00028 0.00047 0.00075 2.09701 A51 2.08982 -0.00010 -0.00005 -0.00076 -0.00082 2.08901 A52 2.09846 0.00018 0.00108 -0.00005 0.00102 2.09948 A53 2.08400 0.00037 -0.00098 0.00388 0.00287 2.08688 A54 2.10069 -0.00055 -0.00011 -0.00390 -0.00404 2.09665 D1 -3.14128 0.00000 0.00008 0.00058 0.00065 -3.14063 D2 -1.06899 0.00015 -0.00007 0.00189 0.00182 -1.06717 D3 1.06961 -0.00014 0.00023 -0.00072 -0.00049 1.06913 D4 -0.00084 0.00000 -0.00004 0.00103 0.00099 0.00015 D5 3.14080 0.00001 -0.00021 0.00150 0.00128 -3.14110 D6 3.14159 0.00000 -0.00017 0.00050 0.00034 -3.14126 D7 -0.00038 0.00001 -0.00016 0.00055 0.00040 0.00001 D8 -0.00006 0.00000 0.00002 0.00002 0.00003 -0.00002 D9 3.14116 0.00000 0.00003 0.00007 0.00009 3.14125 D10 3.14139 -0.00000 0.00000 -0.00026 -0.00025 3.14114 D11 -0.00068 0.00000 -0.00009 0.00026 0.00017 -0.00051 D12 -0.00015 0.00000 -0.00016 0.00018 0.00002 -0.00013 D13 3.14096 0.00001 -0.00025 0.00070 0.00045 3.14141 D14 0.00017 -0.00000 0.00022 -0.00039 -0.00017 -0.00000 D15 3.14130 0.00000 -0.00001 0.00014 0.00013 3.14144 D16 -3.14105 -0.00000 0.00021 -0.00044 -0.00023 -3.14128 D17 0.00008 0.00000 -0.00002 0.00009 0.00007 0.00016 D18 -0.00007 0.00000 -0.00030 0.00054 0.00024 0.00017 D19 -3.14131 0.00000 0.00006 0.00006 0.00012 -3.14120 D20 -3.14121 -0.00000 -0.00008 0.00002 -0.00006 -3.14127 D21 0.00073 -0.00000 0.00029 -0.00047 -0.00018 0.00055 D22 -0.00014 -0.00000 0.00016 -0.00034 -0.00018 -0.00033 D23 -3.14000 -0.00002 0.00066 -0.00187 -0.00121 -3.14121 D24 3.14110 -0.00000 -0.00021 0.00016 -0.00006 3.14104 D25 0.00125 -0.00002 0.00029 -0.00138 -0.00109 0.00016 D26 -3.12921 -0.00002 -0.00148 -0.00877 -0.01025 -3.13946 D27 0.02122 -0.00005 -0.00175 -0.01260 -0.01435 0.00687 D28 0.01274 -0.00002 -0.00110 -0.00928 -0.01038 0.00236 D29 -3.12002 -0.00006 -0.00138 -0.01311 -0.01448 -3.13450 D30 0.00025 0.00000 0.00007 -0.00002 0.00005 0.00031 D31 -3.14085 -0.00001 0.00017 -0.00055 -0.00038 -3.14123 D32 3.14013 0.00002 -0.00042 0.00149 0.00107 3.14120 D33 -0.00097 0.00001 -0.00032 0.00096 0.00063 -0.00034 D34 -3.13772 -0.00006 0.00075 -0.00495 -0.00416 3.14131 D35 -0.01865 -0.00011 -0.00407 -0.00296 -0.00709 -0.02573 D36 -0.00430 -0.00002 0.00097 -0.00137 -0.00036 -0.00466 D37 3.11478 -0.00007 -0.00385 0.00062 -0.00329 3.11149 D38 3.13624 0.00014 -0.00098 0.01434 0.01335 -3.13359 D39 0.00203 0.00012 -0.00123 0.01115 0.00992 0.01195 D40 0.00484 -0.00009 -0.00031 -0.00950 -0.00983 -0.00499 D41 3.10872 0.00005 -0.00688 0.01753 0.01074 3.11946 D42 -3.11451 -0.00004 0.00433 -0.01131 -0.00710 -3.12161 D43 -0.01063 0.00010 -0.00224 0.01572 0.01347 0.00285 D44 -0.00388 0.00018 -0.00042 0.01690 0.01639 0.01251 D45 -3.11370 -0.00009 0.00481 -0.00625 -0.00136 -3.11506 D46 -2.56627 -0.00135 -0.10678 -0.23858 -0.34536 -2.91162 D47 0.56296 -0.00127 -0.10761 -0.23082 -0.33843 0.22454 D48 0.53488 -0.00115 -0.11371 -0.20941 -0.32313 0.21176 D49 -2.61907 -0.00106 -0.11454 -0.20165 -0.31620 -2.93527 D50 0.00107 -0.00018 0.00103 -0.01719 -0.01615 -0.01508 D51 3.11787 0.00019 -0.00240 0.01457 0.01216 3.13003 D52 -0.01931 0.00013 -0.00193 0.01089 0.00895 -0.01037 D53 -0.01143 0.00010 -0.00159 0.00684 0.00526 -0.00618 D54 3.13457 0.00004 -0.00112 0.00316 0.00204 3.13661 D55 -3.11367 -0.00017 0.00316 -0.01466 -0.01152 -3.12519 D56 0.03647 0.00001 0.00527 -0.00532 -0.00004 0.03643 D57 0.01574 -0.00009 0.00234 -0.00704 -0.00470 0.01104 D58 -3.11731 0.00008 0.00445 0.00230 0.00677 -3.11053 D59 0.00161 -0.00007 0.00003 -0.00432 -0.00429 -0.00268 D60 -3.13576 -0.00006 0.00087 -0.00449 -0.00362 -3.13937 D61 3.13875 -0.00001 -0.00044 -0.00060 -0.00105 3.13770 D62 0.00138 -0.00000 0.00040 -0.00077 -0.00037 0.00101 D63 0.00404 0.00004 0.00081 0.00192 0.00273 0.00677 D64 3.14104 0.00004 -0.00001 0.00259 0.00259 -3.13955 D65 3.14139 0.00003 -0.00003 0.00208 0.00205 -3.13975 D66 -0.00479 0.00003 -0.00086 0.00276 0.00190 -0.00289 D67 0.00027 -0.00003 -0.00007 -0.00212 -0.00218 -0.00191 D68 3.12966 -0.00001 -0.00220 0.00088 -0.00132 3.12833 D69 -3.13674 -0.00003 0.00075 -0.00279 -0.00203 -3.13877 D70 -0.00735 -0.00001 -0.00138 0.00020 -0.00117 -0.00853 D71 -0.01023 0.00006 -0.00152 0.00472 0.00320 -0.00703 D72 3.12273 -0.00011 -0.00366 -0.00467 -0.00831 3.11442 D73 -3.13966 0.00004 0.00060 0.00173 0.00233 -3.13733 D74 -0.00669 -0.00013 -0.00154 -0.00766 -0.00918 -0.01587 Item Value Threshold Converged? Maximum Force 0.003274 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.734732 0.001800 NO RMS Displacement 0.197750 0.001200 NO Predicted change in Energy=-1.270746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391634 0.060931 -0.149916 2 8 0 0.257528 -0.265388 1.225011 3 6 0 1.353309 -0.152094 2.028391 4 6 0 2.620241 0.267104 1.599165 5 6 0 3.669245 0.344772 2.511327 6 6 0 3.489307 0.011388 3.860672 7 6 0 2.212897 -0.406990 4.273456 8 6 0 1.159232 -0.488746 3.375740 9 1 0 0.172672 -0.811393 3.693038 10 1 0 2.035985 -0.673055 5.311511 11 6 0 4.607188 0.099138 4.811766 12 6 0 4.617634 -0.197666 6.209503 13 6 0 5.902262 0.052798 6.602386 14 8 0 6.623581 0.462800 5.534598 15 7 0 5.799697 0.502356 4.408173 16 6 0 6.590192 -0.019053 7.889743 17 6 0 7.858516 0.560326 8.053713 18 6 0 8.501312 0.499383 9.287642 19 6 0 7.888312 -0.134929 10.370459 20 6 0 6.628872 -0.717365 10.212114 21 6 0 5.983840 -0.664640 8.979262 22 1 0 5.015560 -1.139643 8.849742 23 1 0 6.152504 -1.222896 11.047534 24 1 0 8.391560 -0.179168 11.332408 25 1 0 9.481694 0.952418 9.405425 26 1 0 8.330292 1.055545 7.211134 27 1 0 3.798931 -0.521726 6.832325 28 1 0 4.648850 0.669445 2.176146 29 1 0 2.799341 0.533217 0.563830 30 1 0 -0.593167 -0.099023 -0.592803 31 1 0 0.685660 1.109656 -0.289391 32 1 0 1.123289 -0.587694 -0.649620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419470 0.000000 3 C 2.390653 1.363448 0.000000 4 C 2.840507 2.450704 1.401812 0.000000 5 C 4.231491 3.696852 2.417367 1.392294 0.000000 6 C 5.067825 4.179438 2.818948 2.436202 1.401519 7 C 4.806471 3.624435 2.417473 2.787860 2.406490 8 C 3.649877 2.342774 1.402266 2.421172 2.782468 9 H 3.946795 2.529125 2.144674 3.396771 3.867710 10 H 5.750636 4.475330 3.393571 3.873856 3.397725 11 C 6.510810 5.649534 4.289292 3.781134 2.496416 12 C 7.639906 6.622708 5.304676 5.045870 3.856188 13 C 8.715542 7.802590 6.454175 5.987471 4.669944 14 O 8.444664 7.722009 6.359822 5.617175 4.228734 15 N 7.086479 6.437203 5.085473 4.249095 2.856866 16 C 10.152076 9.196845 7.861176 7.444042 6.131204 17 C 11.104200 10.251243 8.895491 8.317854 6.950863 18 C 12.450968 11.556420 10.208579 9.682645 8.324134 19 C 12.919630 11.911553 10.597011 10.239619 8.932894 20 C 12.119429 11.025712 9.753175 9.550978 8.318031 21 C 10.730383 9.647718 8.367743 8.163809 6.943374 22 H 10.189009 9.029934 7.805009 7.764493 6.647673 23 H 12.657753 11.495629 10.272478 10.196501 9.027235 24 H 13.996436 12.974181 11.666295 11.324456 10.019293 25 H 13.218490 12.389005 11.032280 10.415703 9.037830 26 H 10.871826 10.136471 8.774822 8.044906 6.657232 27 H 7.791075 6.636958 5.403284 5.421949 4.408930 28 H 4.889248 4.589365 3.399610 2.147100 1.085073 29 H 2.555297 2.745131 2.169240 1.083888 2.141259 30 H 1.091589 2.013904 3.265309 3.907015 5.291572 31 H 1.098057 2.089846 2.722110 2.831809 4.163034 32 H 1.098060 2.089896 2.722939 2.833475 4.164489 6 7 8 9 10 6 C 0.000000 7 C 1.405224 0.000000 8 C 2.431983 1.386646 0.000000 9 H 3.421277 2.159385 1.085393 0.000000 10 H 2.164610 1.086115 2.133044 2.471948 0.000000 11 C 1.470353 2.505709 3.781030 4.663213 2.730771 12 C 2.614160 3.094327 4.480568 5.144604 2.774400 13 C 3.652542 4.387110 5.762018 6.483774 4.140207 14 O 3.581825 4.669170 5.951909 6.828553 4.731381 15 N 2.424605 3.702729 4.856143 5.822437 4.045138 16 C 5.084273 5.691111 7.077582 7.708742 5.274069 17 C 6.080536 6.862876 8.237985 8.942556 6.553073 18 C 7.403400 8.093685 9.478033 10.118496 7.680148 19 C 7.858115 8.334135 9.712456 10.226273 7.754499 20 C 7.122413 7.407080 8.758153 9.175495 6.716583 21 C 5.734080 6.035811 7.396435 7.857186 5.388694 22 H 5.342765 5.416096 6.727528 7.081872 4.649156 23 H 7.763185 7.878727 9.183036 9.487693 7.081667 24 H 8.938413 9.383847 10.756904 11.238764 8.768606 25 H 8.218182 9.001139 10.377737 11.063466 8.651061 26 H 5.979214 6.942009 8.277632 9.077953 6.798156 27 H 3.034930 3.012720 4.349377 4.805079 2.333185 28 H 2.148304 3.389880 3.867540 4.952778 4.296496 29 H 3.408450 3.871593 3.411921 4.301082 4.957649 30 H 6.042535 5.625772 4.355700 4.411622 6.488673 31 H 5.127344 5.045021 4.026455 4.451216 6.030882 32 H 5.128321 5.045450 4.026736 4.451111 6.031200 11 12 13 14 15 11 C 0.000000 12 C 1.428940 0.000000 13 C 2.210358 1.366513 0.000000 14 O 2.172688 2.217100 1.352248 0.000000 15 N 1.321949 2.265413 2.242140 1.396131 0.000000 16 C 3.663361 2.597324 1.461403 2.404164 3.608058 17 C 4.614547 3.805125 2.488145 2.807226 4.187130 18 C 5.946247 5.004374 3.763655 4.196731 5.577450 19 C 6.459073 5.292903 4.263568 5.034121 6.349590 20 C 5.823885 4.509552 3.761814 4.824103 5.988404 21 C 4.454947 3.123483 2.484132 3.680503 4.721297 22 H 4.243418 2.831347 2.694209 4.017926 4.799851 23 H 6.559007 5.178171 4.631344 5.784111 6.868921 24 H 7.544381 6.362940 5.350095 6.095283 7.424773 25 H 6.752080 5.932595 4.634509 4.836511 6.223518 26 H 4.531355 4.044457 2.696555 2.464748 3.816611 27 H 2.263054 1.078516 2.192476 3.260680 3.305802 28 H 2.696939 4.125630 4.641432 3.901469 2.516806 29 H 4.636993 5.976120 6.806106 6.272025 4.876686 30 H 7.502822 8.569338 9.694555 9.483783 8.138804 31 H 6.513167 7.707473 8.707840 8.342432 6.970603 32 H 6.514294 7.707797 8.708639 8.342739 6.974114 16 17 18 19 20 16 C 0.000000 17 C 1.403999 0.000000 18 C 2.423896 1.392652 0.000000 19 C 2.802230 2.419004 1.396644 0.000000 20 C 2.425395 2.793423 2.416848 1.396600 0.000000 21 C 1.404100 2.423137 2.790647 2.417237 1.392397 22 H 2.157959 3.406751 3.876677 3.402166 2.153405 23 H 3.407705 3.879861 3.402993 2.157575 1.086469 24 H 3.888766 3.403061 2.157208 1.086536 2.156800 25 H 3.406146 2.148387 1.086399 2.156961 3.402575 26 H 2.154813 1.085244 2.156490 3.404983 3.878649 27 H 3.026872 4.375255 5.402187 5.421350 4.412461 28 H 6.073552 6.697735 8.089731 8.848045 8.391693 29 H 8.267077 9.038492 10.422020 11.068605 10.455556 30 H 11.115783 12.109002 13.442128 13.861093 13.011012 31 H 10.150651 11.016307 12.376446 12.925153 12.204155 32 H 10.155348 11.064774 12.424416 12.938804 12.178075 21 22 23 24 25 21 C 0.000000 22 H 1.086264 0.000000 23 H 2.148917 2.475855 0.000000 24 H 3.401484 4.299246 2.486744 0.000000 25 H 3.877044 4.963049 4.302560 2.486391 0.000000 26 H 3.404578 4.300155 4.965080 4.302693 2.480176 27 H 3.066528 2.435565 4.878414 6.438970 6.409972 28 H 7.060055 6.924172 9.194751 9.927998 8.700513 29 H 9.077191 8.738789 11.146106 12.154945 11.090688 30 H 11.627613 11.031880 13.500541 14.931256 14.232811 31 H 10.822512 10.360074 12.800509 14.003863 13.091386 32 H 10.786392 10.280676 12.748328 14.020116 13.165819 26 27 28 29 30 26 H 0.000000 27 H 4.812953 0.000000 28 H 6.249255 4.880702 0.000000 29 H 8.663192 6.434759 2.457398 0.000000 30 H 11.910608 8.637229 5.977990 3.639593 0.000000 31 H 10.709865 7.941833 4.688234 2.351152 1.785598 32 H 10.790393 7.946251 4.689875 2.353307 1.785567 31 32 31 H 0.000000 32 H 1.789492 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.734877 0.211750 0.013286 2 8 0 -5.747688 -0.806510 0.072452 3 6 0 -4.434877 -0.439774 0.040489 4 6 0 -3.975145 0.881599 -0.047235 5 6 0 -2.606900 1.137980 -0.072881 6 6 0 -1.668376 0.098846 -0.012656 7 6 0 -2.146861 -1.219508 0.074791 8 6 0 -3.506771 -1.489182 0.101412 9 1 0 -3.877963 -2.506872 0.169263 10 1 0 -1.448973 -2.050298 0.123647 11 6 0 -0.226622 0.386113 -0.040274 12 6 0 0.868937 -0.529977 0.008714 13 6 0 1.980297 0.263115 -0.048216 14 8 0 1.600485 1.558214 -0.132098 15 7 0 0.206460 1.632886 -0.114743 16 6 0 3.414614 -0.015259 -0.017540 17 6 0 4.338361 1.023167 0.181392 18 6 0 5.702796 0.747375 0.223049 19 6 0 6.161375 -0.563003 0.070635 20 6 0 5.247565 -1.599440 -0.132446 21 6 0 3.882542 -1.328990 -0.180798 22 1 0 3.173828 -2.131578 -0.363951 23 1 0 5.599171 -2.618993 -0.263971 24 1 0 7.226413 -0.775229 0.105505 25 1 0 6.409859 1.557215 0.379528 26 1 0 3.978262 2.039671 0.303055 27 1 0 0.841074 -1.604515 0.096967 28 1 0 -2.254001 2.161801 -0.140978 29 1 0 -4.669541 1.712408 -0.096059 30 1 0 -7.697247 -0.301861 0.053467 31 1 0 -6.656057 0.900765 0.864623 32 1 0 -6.668773 0.784778 -0.921061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7701413 0.1267233 0.1185179 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1235.0396065467 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.004650 -0.000077 0.000701 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683284891 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221834 0.000132812 -0.000285664 2 8 0.000284220 0.000011051 0.000330838 3 6 -0.000064153 0.000039230 -0.000388616 4 6 -0.000554077 -0.000046986 -0.000526137 5 6 0.000482088 0.000106947 0.000100892 6 6 -0.000708711 0.000049597 -0.000062693 7 6 0.000195091 -0.000028046 0.000647021 8 6 -0.000637630 -0.000091052 -0.000404220 9 1 0.000022478 -0.000014439 0.000043108 10 1 0.000154246 -0.000004771 0.000061820 11 6 0.000503211 0.000235793 0.001662975 12 6 0.000464017 0.000204241 -0.000902523 13 6 0.000259575 -0.000742726 0.002170602 14 8 -0.002322645 0.001535882 -0.001660155 15 7 0.001865920 -0.000828031 -0.001594260 16 6 -0.000511488 -0.000364919 -0.000821032 17 6 0.000759746 0.000089362 0.000063288 18 6 -0.000259385 0.000044699 0.000264808 19 6 0.000629431 0.000186796 0.000342489 20 6 -0.000504890 -0.000549096 -0.000356253 21 6 0.000542516 -0.000086453 0.000365354 22 1 -0.000103760 0.000278207 0.000713653 23 1 -0.000063175 0.000097178 0.000092514 24 1 -0.000014410 -0.000007692 0.000021915 25 1 0.000096894 -0.000026200 -0.000001373 26 1 -0.000122887 -0.000005970 0.000358399 27 1 -0.000483471 -0.000132870 -0.000470339 28 1 -0.000007479 -0.000001755 -0.000013525 29 1 -0.000077206 0.000005134 -0.000101583 30 1 0.000057408 -0.000011782 0.000130273 31 1 -0.000044298 -0.000095462 0.000090175 32 1 -0.000059011 0.000021319 0.000128248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322645 RMS 0.000598547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821789 RMS 0.000415553 Search for a local minimum. Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.05D-03 DEPred=-1.27D-03 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 2.4000D+00 1.9954D+00 Trust test= 8.28D-01 RLast= 6.65D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00272 0.00369 0.00369 0.01013 Eigenvalues --- 0.01096 0.01274 0.01289 0.01483 0.01513 Eigenvalues --- 0.01651 0.01763 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 --- 0.01769 0.01798 0.09615 0.10250 0.15179 Eigenvalues --- 0.15961 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16038 0.16315 0.19183 0.21952 0.22003 Eigenvalues --- 0.22011 0.22988 0.23184 0.23610 0.24045 Eigenvalues --- 0.24781 0.24999 0.25000 0.25259 0.25332 Eigenvalues --- 0.28245 0.28504 0.30855 0.32467 0.32829 Eigenvalues --- 0.34792 0.34804 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34825 0.34847 0.35034 0.37853 0.38239 Eigenvalues --- 0.38271 0.38521 0.38649 0.39629 0.41129 Eigenvalues --- 0.41625 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41971 0.47593 0.50110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.51973567D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36073 -0.36073 Iteration 1 RMS(Cart)= 0.06648183 RMS(Int)= 0.00136692 Iteration 2 RMS(Cart)= 0.00246167 RMS(Int)= 0.00006488 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00006486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68241 -0.00003 0.00106 -0.00054 0.00052 2.68292 R2 2.06280 -0.00010 0.00020 -0.00045 -0.00025 2.06255 R3 2.07503 -0.00011 0.00015 -0.00053 -0.00038 2.07464 R4 2.07503 -0.00011 0.00015 -0.00052 -0.00037 2.07467 R5 2.57654 -0.00061 0.00223 -0.00377 -0.00154 2.57501 R6 2.64904 -0.00016 0.00051 -0.00062 -0.00011 2.64893 R7 2.64990 0.00021 0.00014 0.00010 0.00024 2.65014 R8 2.63105 0.00060 0.00019 0.00154 0.00173 2.63279 R9 2.04825 0.00009 -0.00005 0.00011 0.00007 2.04832 R10 2.64849 0.00038 -0.00057 0.00119 0.00063 2.64911 R11 2.05049 -0.00000 0.00020 -0.00005 0.00015 2.05064 R12 2.65549 0.00016 0.00051 -0.00008 0.00043 2.65591 R13 2.77857 0.00072 -0.00199 0.00251 0.00052 2.77909 R14 2.62038 0.00068 -0.00063 0.00216 0.00154 2.62192 R15 2.05246 0.00004 0.00033 0.00004 0.00037 2.05283 R16 2.05110 -0.00000 0.00025 -0.00012 0.00013 2.05122 R17 2.70031 -0.00025 -0.00323 -0.00027 -0.00346 2.69684 R18 2.49812 0.00056 -0.00033 0.00011 -0.00024 2.49788 R19 2.58233 0.00023 0.00262 -0.00062 0.00204 2.58437 R20 2.03810 0.00014 0.00019 0.00049 0.00068 2.03878 R21 2.55538 0.00154 0.00097 0.00351 0.00446 2.55984 R22 2.76165 0.00115 -0.00446 0.00587 0.00141 2.76307 R23 2.63831 -0.00057 0.00052 -0.00195 -0.00149 2.63681 R24 2.65317 0.00091 0.00080 0.00217 0.00298 2.65615 R25 2.65337 0.00089 0.00097 0.00198 0.00295 2.65631 R26 2.63173 0.00037 -0.00008 0.00101 0.00093 2.63266 R27 2.05081 -0.00033 -0.00037 -0.00096 -0.00133 2.04948 R28 2.63927 -0.00015 0.00035 -0.00067 -0.00032 2.63895 R29 2.05300 0.00008 -0.00002 0.00026 0.00024 2.05323 R30 2.63919 0.00031 0.00081 0.00039 0.00120 2.64039 R31 2.05326 0.00001 -0.00002 0.00005 0.00003 2.05329 R32 2.63125 -0.00009 -0.00080 -0.00002 -0.00081 2.63044 R33 2.05313 0.00005 -0.00005 0.00019 0.00015 2.05327 R34 2.05274 -0.00011 0.00025 -0.00049 -0.00024 2.05250 A1 1.84842 -0.00012 0.00143 -0.00172 -0.00029 1.84813 A2 1.94754 -0.00007 0.00011 -0.00051 -0.00041 1.94713 A3 1.94760 -0.00009 0.00012 -0.00069 -0.00056 1.94704 A4 1.90709 0.00008 -0.00042 0.00074 0.00032 1.90741 A5 1.90703 0.00009 -0.00043 0.00083 0.00040 1.90743 A6 1.90492 0.00010 -0.00077 0.00132 0.00055 1.90547 A7 2.06656 -0.00046 0.00135 -0.00221 -0.00085 2.06571 A8 2.17826 -0.00031 0.00002 -0.00070 -0.00068 2.17758 A9 2.02080 0.00005 0.00021 -0.00079 -0.00057 2.02023 A10 2.08413 0.00026 -0.00023 0.00148 0.00126 2.08538 A11 2.09096 -0.00010 0.00065 -0.00101 -0.00036 2.09060 A12 2.11208 -0.00004 0.00019 -0.00023 -0.00004 2.11204 A13 2.08015 0.00015 -0.00083 0.00124 0.00040 2.08055 A14 2.11854 -0.00005 -0.00082 -0.00004 -0.00086 2.11768 A15 2.08808 0.00001 -0.00026 0.00021 -0.00005 2.08803 A16 2.07657 0.00004 0.00108 -0.00017 0.00091 2.07748 A17 2.06038 0.00010 0.00036 0.00077 0.00113 2.06150 A18 2.10710 0.00013 0.00103 -0.00003 0.00100 2.10810 A19 2.11571 -0.00023 -0.00139 -0.00074 -0.00213 2.11359 A20 2.11483 -0.00014 0.00039 -0.00091 -0.00052 2.11431 A21 2.09629 -0.00010 -0.00022 -0.00080 -0.00102 2.09527 A22 2.07207 0.00023 -0.00017 0.00171 0.00154 2.07361 A23 2.09754 -0.00008 -0.00035 -0.00029 -0.00065 2.09690 A24 2.06923 0.00009 -0.00029 0.00090 0.00060 2.06984 A25 2.11641 -0.00001 0.00065 -0.00061 0.00004 2.11645 A26 2.24706 -0.00095 0.00031 -0.00449 -0.00412 2.24294 A27 2.10198 0.00006 0.00074 0.00039 0.00119 2.10317 A28 1.93413 0.00089 -0.00104 0.00416 0.00285 1.93699 A29 1.82351 0.00057 0.00139 0.00215 0.00337 1.82688 A30 2.24175 -0.00096 0.00078 -0.00697 -0.00612 2.23563 A31 2.21762 0.00039 -0.00219 0.00499 0.00287 2.22049 A32 1.90710 -0.00178 -0.00076 -0.00731 -0.00832 1.89879 A33 2.32785 0.00087 0.00766 -0.00024 0.00750 2.33535 A34 2.04812 0.00092 -0.00673 0.00744 0.00079 2.04891 A35 1.90806 0.00182 -0.00189 0.00893 0.00657 1.91463 A36 1.85185 -0.00149 0.00226 -0.00697 -0.00517 1.84669 A37 2.10347 0.00035 -0.00148 0.00224 0.00075 2.10422 A38 2.09771 0.00068 0.00174 0.00211 0.00385 2.10155 A39 2.08200 -0.00102 -0.00024 -0.00436 -0.00459 2.07741 A40 2.09714 0.00033 -0.00037 0.00189 0.00152 2.09866 A41 2.08328 -0.00006 -0.00012 -0.00001 -0.00013 2.08315 A42 2.10276 -0.00028 0.00050 -0.00189 -0.00139 2.10137 A43 2.09928 0.00027 0.00059 0.00101 0.00160 2.10088 A44 2.08786 -0.00013 -0.00063 -0.00029 -0.00092 2.08694 A45 2.09603 -0.00014 0.00004 -0.00071 -0.00067 2.09536 A46 2.09129 -0.00029 -0.00036 -0.00165 -0.00202 2.08927 A47 2.09625 0.00017 0.00020 0.00101 0.00121 2.09745 A48 2.09564 0.00012 0.00016 0.00066 0.00082 2.09646 A49 2.09711 0.00019 0.00003 0.00073 0.00075 2.09787 A50 2.09701 -0.00012 0.00027 -0.00061 -0.00036 2.09665 A51 2.08901 -0.00007 -0.00029 -0.00003 -0.00034 2.08867 A52 2.09948 0.00052 0.00037 0.00244 0.00279 2.10228 A53 2.08688 0.00036 0.00104 0.00287 0.00389 2.09076 A54 2.09665 -0.00088 -0.00146 -0.00508 -0.00656 2.09009 D1 -3.14063 -0.00001 0.00024 -0.00248 -0.00225 3.14031 D2 -1.06717 -0.00002 0.00066 -0.00292 -0.00226 -1.06944 D3 1.06913 0.00000 -0.00018 -0.00207 -0.00224 1.06688 D4 0.00015 -0.00001 0.00036 -0.00379 -0.00344 -0.00329 D5 -3.14110 -0.00002 0.00046 -0.00413 -0.00366 3.13842 D6 -3.14126 -0.00001 0.00012 -0.00036 -0.00024 -3.14149 D7 0.00001 -0.00000 0.00014 -0.00039 -0.00024 -0.00023 D8 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 D9 3.14125 0.00000 0.00003 -0.00004 -0.00001 3.14124 D10 3.14114 0.00001 -0.00009 0.00083 0.00074 -3.14131 D11 -0.00051 0.00001 0.00006 0.00082 0.00088 0.00037 D12 -0.00013 0.00001 0.00001 0.00052 0.00053 0.00040 D13 3.14141 0.00001 0.00016 0.00050 0.00067 -3.14111 D14 -0.00000 -0.00000 -0.00006 -0.00036 -0.00042 -0.00043 D15 3.14144 -0.00001 0.00005 -0.00043 -0.00038 3.14105 D16 -3.14128 -0.00000 -0.00008 -0.00033 -0.00042 3.14149 D17 0.00016 -0.00001 0.00003 -0.00040 -0.00038 -0.00022 D18 0.00017 0.00000 0.00009 0.00023 0.00032 0.00049 D19 -3.14120 -0.00001 0.00004 -0.00085 -0.00081 3.14118 D20 -3.14127 0.00000 -0.00002 0.00030 0.00028 -3.14099 D21 0.00055 -0.00001 -0.00007 -0.00078 -0.00085 -0.00030 D22 -0.00033 0.00001 -0.00007 0.00028 0.00022 -0.00011 D23 -3.14121 -0.00002 -0.00044 -0.00120 -0.00164 3.14033 D24 3.14104 0.00002 -0.00002 0.00137 0.00135 -3.14080 D25 0.00016 -0.00001 -0.00039 -0.00012 -0.00051 -0.00035 D26 -3.13946 0.00007 -0.00370 0.00559 0.00187 -3.13759 D27 0.00687 -0.00008 -0.00518 -0.01267 -0.01783 -0.01096 D28 0.00236 0.00005 -0.00375 0.00448 0.00071 0.00307 D29 -3.13450 -0.00010 -0.00522 -0.01378 -0.01899 3.12970 D30 0.00031 -0.00001 0.00002 -0.00066 -0.00064 -0.00033 D31 -3.14123 -0.00001 -0.00014 -0.00064 -0.00078 3.14117 D32 3.14120 0.00001 0.00039 0.00081 0.00120 -3.14079 D33 -0.00034 0.00001 0.00023 0.00082 0.00105 0.00071 D34 3.14131 0.00005 -0.00150 0.00097 -0.00048 3.14083 D35 -0.02573 0.00015 -0.00256 0.00784 0.00527 -0.02046 D36 -0.00466 0.00018 -0.00013 0.01781 0.01770 0.01305 D37 3.11149 0.00029 -0.00119 0.02467 0.02345 3.13494 D38 -3.13359 -0.00038 0.00482 -0.03186 -0.02694 3.12265 D39 0.01195 -0.00051 0.00358 -0.04707 -0.04343 -0.03148 D40 -0.00499 0.00023 -0.00355 0.02051 0.01689 0.01189 D41 3.11946 0.00020 0.00387 0.01135 0.01522 3.13468 D42 -3.12161 0.00015 -0.00256 0.01400 0.01138 -3.11023 D43 0.00285 0.00012 0.00486 0.00484 0.00971 0.01256 D44 0.01251 -0.00053 0.00591 -0.05006 -0.04424 -0.03174 D45 -3.11506 -0.00052 -0.00049 -0.04251 -0.04298 3.12514 D46 -2.91162 -0.00020 -0.12458 0.00200 -0.12258 -3.03420 D47 0.22454 -0.00021 -0.12208 0.00051 -0.12157 0.10297 D48 0.21176 -0.00025 -0.11656 -0.00785 -0.12442 0.08734 D49 -2.93527 -0.00026 -0.11406 -0.00934 -0.12340 -3.05868 D50 -0.01508 0.00064 -0.00583 0.05986 0.05412 0.03904 D51 3.13003 0.00005 0.00439 0.00120 0.00557 3.13560 D52 -0.01037 0.00009 0.00323 0.00422 0.00744 -0.00293 D53 -0.00618 0.00005 0.00190 0.00266 0.00455 -0.00163 D54 3.13661 0.00009 0.00074 0.00568 0.00641 -3.14016 D55 -3.12519 -0.00010 -0.00416 -0.00405 -0.00821 -3.13340 D56 0.03643 -0.00026 -0.00002 -0.01668 -0.01672 0.01971 D57 0.01104 -0.00010 -0.00170 -0.00551 -0.00720 0.00383 D58 -3.11053 -0.00026 0.00244 -0.01814 -0.01570 -3.12624 D59 -0.00268 0.00003 -0.00155 0.00239 0.00083 -0.00185 D60 -3.13937 -0.00002 -0.00130 -0.00082 -0.00213 -3.14150 D61 3.13770 -0.00001 -0.00038 -0.00067 -0.00106 3.13664 D62 0.00101 -0.00006 -0.00013 -0.00388 -0.00402 -0.00301 D63 0.00677 -0.00006 0.00099 -0.00459 -0.00361 0.00316 D64 -3.13955 0.00000 0.00093 -0.00017 0.00077 -3.13878 D65 -3.13975 -0.00002 0.00074 -0.00137 -0.00063 -3.14038 D66 -0.00289 0.00005 0.00069 0.00306 0.00375 0.00086 D67 -0.00191 0.00002 -0.00079 0.00173 0.00095 -0.00096 D68 3.12833 0.00016 -0.00048 0.01063 0.01015 3.13848 D69 -3.13877 -0.00005 -0.00073 -0.00270 -0.00343 3.14099 D70 -0.00853 0.00009 -0.00042 0.00620 0.00577 -0.00276 D71 -0.00703 0.00006 0.00115 0.00331 0.00447 -0.00256 D72 3.11442 0.00023 -0.00300 0.01611 0.01310 3.12752 D73 -3.13733 -0.00008 0.00084 -0.00554 -0.00468 3.14118 D74 -0.01587 0.00009 -0.00331 0.00726 0.00394 -0.01193 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.294695 0.001800 NO RMS Displacement 0.066696 0.001200 NO Predicted change in Energy=-1.878792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391882 0.048490 -0.151368 2 8 0 0.270121 -0.316237 1.215313 3 6 0 1.360266 -0.179310 2.021296 4 6 0 2.610245 0.296086 1.601215 5 6 0 3.656508 0.393922 2.515981 6 6 0 3.488201 0.025824 3.858129 7 6 0 2.228378 -0.448733 4.261772 8 6 0 1.178070 -0.551592 3.361041 9 1 0 0.204396 -0.918197 3.670530 10 1 0 2.063445 -0.743813 5.294145 11 6 0 4.601120 0.133538 4.813408 12 6 0 4.615325 -0.195588 6.201972 13 6 0 5.888083 0.090218 6.612712 14 8 0 6.589174 0.571512 5.558294 15 7 0 5.784950 0.568789 4.418033 16 6 0 6.581700 -0.000755 7.896653 17 6 0 7.888628 0.496335 8.039749 18 6 0 8.540650 0.412634 9.268043 19 6 0 7.902277 -0.163226 10.368497 20 6 0 6.603706 -0.660953 10.233403 21 6 0 5.947808 -0.582679 9.008150 22 1 0 4.943407 -0.983697 8.907852 23 1 0 6.101615 -1.113011 11.084362 24 1 0 8.412829 -0.224499 11.325671 25 1 0 9.550824 0.800450 9.366434 26 1 0 8.382264 0.947612 7.185993 27 1 0 3.802749 -0.568142 6.806042 28 1 0 4.623312 0.761784 2.188078 29 1 0 2.778577 0.590339 0.571666 30 1 0 -0.585035 -0.141415 -0.599523 31 1 0 0.642302 1.111395 -0.264541 32 1 0 1.150198 -0.557271 -0.664517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419742 0.000000 3 C 2.389588 1.362635 0.000000 4 C 2.837954 2.449498 1.401755 0.000000 5 C 4.229876 3.696441 2.417857 1.393210 0.000000 6 C 5.065942 4.178220 2.818536 2.436700 1.401850 7 C 4.805805 3.623981 2.417838 2.789112 2.407781 8 C 3.649001 2.341775 1.402393 2.422121 2.784021 9 H 3.946713 2.528788 2.145219 3.397743 3.869330 10 H 5.751129 4.476126 3.394800 3.875321 3.398600 11 C 6.509525 5.648552 4.289160 3.782616 2.497651 12 C 7.632954 6.615295 5.298465 5.042723 3.854009 13 C 8.715661 7.801193 6.454059 5.991803 4.674972 14 O 8.442761 7.718809 6.357323 5.618381 4.229389 15 N 7.087688 6.438480 5.087418 4.252950 2.859833 16 C 10.153173 9.196514 7.862256 7.449370 6.137112 17 C 11.112883 10.260353 8.904930 8.328034 6.959407 18 C 12.460350 11.566303 10.218790 9.693479 8.333399 19 C 12.927429 11.918641 10.605373 10.250942 8.944215 20 C 12.121614 11.025383 9.755221 9.559201 8.328105 21 C 10.731424 9.645488 8.368057 8.171551 6.953565 22 H 10.190744 9.025534 7.804524 7.776145 6.664079 23 H 12.656688 11.490835 10.270898 10.203200 9.036954 24 H 14.004733 12.981966 11.675277 11.336050 10.030736 25 H 13.230277 12.402388 11.045190 10.427112 9.046377 26 H 10.885380 10.151513 8.789341 8.057943 6.666961 27 H 7.773018 6.618095 5.386160 5.409176 4.399043 28 H 4.887412 4.588973 3.400138 2.147957 1.085151 29 H 2.551997 2.743813 2.169191 1.083924 2.142359 30 H 1.091455 2.013823 3.264096 3.904416 5.289956 31 H 1.097855 2.089646 2.721478 2.831709 4.163113 32 H 1.097866 2.089592 2.720399 2.827278 4.159558 6 7 8 9 10 6 C 0.000000 7 C 1.405450 0.000000 8 C 2.432532 1.387459 0.000000 9 H 3.421951 2.160200 1.085461 0.000000 10 H 2.164351 1.086309 2.134884 2.474388 0.000000 11 C 1.470629 2.504645 3.781011 4.662993 2.727756 12 C 2.610179 3.086418 4.473517 5.136794 2.763475 13 C 3.653944 4.383016 5.759298 6.479015 4.130628 14 O 3.578319 4.662447 5.947212 6.822629 4.720390 15 N 2.425563 3.702563 4.857554 5.823442 4.042289 16 C 5.087251 5.688977 7.076328 7.705311 5.266860 17 C 6.088603 6.870567 8.247427 8.952005 6.558130 18 C 7.412424 8.102437 9.488414 10.128988 7.686574 19 C 7.867954 8.340668 9.719580 10.231819 7.757454 20 C 7.128965 7.406004 8.756646 9.169986 6.709479 21 C 5.739570 6.031601 7.391969 7.847900 5.376623 22 H 5.351304 5.407738 6.718005 7.063431 4.627160 23 H 7.768225 7.873434 9.176392 9.475233 7.068927 24 H 8.948676 9.391293 10.764946 11.245478 8.772894 25 H 8.227811 9.013116 10.392102 11.079386 8.661936 26 H 5.989677 6.954939 8.293268 9.094903 6.809368 27 H 3.023563 2.994364 4.330964 4.785616 2.311249 28 H 2.149228 3.391352 3.869171 4.954474 4.297370 29 H 3.409264 3.872890 3.412658 4.301750 4.959151 30 H 6.040685 5.625115 4.354635 4.411343 6.489426 31 H 5.125819 5.043526 4.024601 4.449247 6.029962 32 H 5.124508 5.044064 4.025658 4.451679 6.031125 11 12 13 14 15 11 C 0.000000 12 C 1.427108 0.000000 13 C 2.212611 1.367591 0.000000 14 O 2.167725 2.213333 1.354610 0.000000 15 N 1.321823 2.265995 2.248617 1.395341 0.000000 16 C 3.667033 2.603178 1.462151 2.407378 3.613860 17 C 4.620455 3.817158 2.490692 2.802116 4.188978 18 C 5.953282 5.017858 3.767074 4.194728 5.580400 19 C 6.468750 5.307074 4.269325 5.040053 6.358219 20 C 5.832488 4.519143 3.766401 4.834855 6.000096 21 C 4.463452 3.130493 2.488872 3.693916 4.735143 22 H 4.257916 2.837347 2.704325 4.043113 4.824612 23 H 6.567361 5.185407 4.635624 5.797651 6.882490 24 H 7.554263 6.377630 5.355873 6.100983 7.433069 25 H 6.758283 5.946853 4.637142 4.829671 6.222713 26 H 4.537503 4.057713 2.699021 2.450721 3.814598 27 H 2.258394 1.078877 2.195321 3.258811 3.305196 28 H 2.699544 4.126496 4.650594 3.906298 2.521775 29 H 4.639257 5.974251 6.812737 6.275943 4.881934 30 H 7.501441 8.561951 9.693876 9.481362 8.139838 31 H 6.512604 7.701228 8.709629 8.340394 6.976228 32 H 6.511048 7.699779 8.707747 8.341462 6.970025 16 17 18 19 20 16 C 0.000000 17 C 1.405573 0.000000 18 C 2.426744 1.393142 0.000000 19 C 2.807193 2.420387 1.396472 0.000000 20 C 2.428321 2.793288 2.415836 1.397237 0.000000 21 C 1.405661 2.422572 2.789449 2.417940 1.391967 22 H 2.161643 3.408581 3.875517 3.400231 2.148916 23 H 3.410144 3.879829 3.402278 2.157994 1.086546 24 H 3.893746 3.404654 2.157802 1.086554 2.157885 25 H 3.408502 2.148366 1.086524 2.156504 3.401888 26 H 2.155567 1.084540 2.155509 3.404802 3.877816 27 H 3.038738 4.398812 5.428727 5.446207 4.427276 28 H 6.083138 6.706325 8.098972 8.861518 8.406746 29 H 8.274574 9.049515 10.433601 11.081429 10.466446 30 H 11.116064 12.118032 13.451912 13.868396 13.011540 31 H 10.154724 11.038513 12.399288 12.938060 12.201901 32 H 10.154042 11.058064 12.418343 12.941145 12.186720 21 22 23 24 25 21 C 0.000000 22 H 1.086138 0.000000 23 H 2.148386 2.468879 0.000000 24 H 3.402282 4.296408 2.487849 0.000000 25 H 3.875970 4.962033 4.302285 2.486798 0.000000 26 H 3.404207 4.303544 4.964353 4.302523 2.478207 27 H 3.074210 2.427218 4.887298 6.465135 6.439644 28 H 7.076387 6.950145 9.211085 9.941267 8.706932 29 H 9.088139 8.755345 11.156198 12.167883 11.102046 30 H 11.626699 11.030108 13.496979 14.939167 14.245808 31 H 10.816704 10.345130 12.788654 14.017800 13.123039 32 H 10.797139 10.305364 12.761721 14.022167 13.154236 26 27 28 29 30 26 H 0.000000 27 H 4.838784 0.000000 28 H 6.256470 4.875204 0.000000 29 H 8.676306 6.423274 2.458705 0.000000 30 H 11.925296 8.618419 5.976065 3.636073 0.000000 31 H 10.744501 7.924798 4.688924 2.352533 1.785525 32 H 10.779516 7.927509 4.683986 2.344521 1.785551 31 32 31 H 0.000000 32 H 1.789521 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.735767 0.207546 0.004869 2 8 0 -5.747388 -0.811292 0.032166 3 6 0 -4.436008 -0.441350 0.017999 4 6 0 -3.979610 0.883303 -0.025716 5 6 0 -2.610993 1.143699 -0.036544 6 6 0 -1.670884 0.104315 -0.004002 7 6 0 -2.146261 -1.217581 0.039567 8 6 0 -3.506482 -1.490940 0.050351 9 1 0 -3.875812 -2.511095 0.083585 10 1 0 -1.445380 -2.047169 0.064420 11 6 0 -0.228918 0.392983 -0.016402 12 6 0 0.861753 -0.527076 0.007424 13 6 0 1.979701 0.260177 -0.019632 14 8 0 1.597887 1.559675 -0.041792 15 7 0 0.205183 1.640295 -0.071029 16 6 0 3.414864 -0.019239 -0.008689 17 6 0 4.346415 1.029155 0.084682 18 6 0 5.712181 0.754859 0.101740 19 6 0 6.168664 -0.562867 0.028569 20 6 0 5.248579 -1.610133 -0.066029 21 6 0 3.882735 -1.342482 -0.086181 22 1 0 3.174272 -2.161147 -0.173138 23 1 0 5.596249 -2.637791 -0.126259 24 1 0 7.234517 -0.773327 0.044759 25 1 0 6.422701 1.573657 0.174309 26 1 0 3.991271 2.052056 0.146106 27 1 0 0.822998 -1.604147 0.056327 28 1 0 -2.260320 2.170051 -0.070918 29 1 0 -4.676165 1.713379 -0.051695 30 1 0 -7.697396 -0.308476 0.021070 31 1 0 -6.662095 0.864735 0.881203 32 1 0 -6.664936 0.813931 -0.907595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7711595 0.1266590 0.1183331 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6774488705 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.07D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000136 -0.000010 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683305590 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048822 -0.000031638 -0.000050516 2 8 -0.000167775 0.000041364 -0.000255794 3 6 0.000142231 0.000065329 -0.000019594 4 6 0.000096503 -0.000036084 0.000112814 5 6 -0.000241159 0.000035735 0.000010106 6 6 -0.000489795 -0.000467318 -0.000245606 7 6 -0.000143276 -0.000102825 -0.000086093 8 6 0.000098082 0.000037596 0.000193342 9 1 0.000059689 0.000038186 -0.000013553 10 1 -0.000029667 0.000047540 -0.000189998 11 6 0.000076983 -0.002415236 -0.000548855 12 6 0.000175150 0.000368617 0.001317744 13 6 -0.000998828 0.002233035 -0.000013160 14 8 0.001798441 -0.003830232 -0.001392389 15 7 -0.000129083 0.004090432 0.001631719 16 6 -0.000045900 0.000367412 0.000226505 17 6 -0.000356495 -0.000270034 0.000310464 18 6 -0.000153111 -0.000020228 -0.000022654 19 6 -0.000003164 0.000077742 -0.000015347 20 6 0.000119073 0.000081605 -0.000043796 21 6 0.000281979 -0.000132739 -0.000584738 22 1 -0.000141173 0.000230263 0.000141897 23 1 -0.000010666 -0.000052231 -0.000052717 24 1 0.000004623 -0.000057569 -0.000050666 25 1 -0.000003208 0.000042800 -0.000051993 26 1 0.000130286 -0.000018556 -0.000055978 27 1 -0.000010705 -0.000321553 -0.000415800 28 1 -0.000052606 0.000022148 0.000058542 29 1 -0.000035670 0.000007177 -0.000014440 30 1 -0.000000077 -0.000016148 0.000058807 31 1 0.000015409 0.000000741 0.000051562 32 1 -0.000034914 -0.000015332 0.000010186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004090432 RMS 0.000760627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885386 RMS 0.000334051 Search for a local minimum. Step number 6 out of a maximum of 172 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 5 6 DE= -2.07D-05 DEPred=-1.88D-04 R= 1.10D-01 Trust test= 1.10D-01 RLast= 2.72D-01 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00369 0.00369 0.01009 Eigenvalues --- 0.01180 0.01274 0.01286 0.01513 0.01645 Eigenvalues --- 0.01725 0.01761 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 --- 0.01769 0.03904 0.09620 0.10254 0.15037 Eigenvalues --- 0.15765 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16022 0.16290 0.19165 0.21927 0.21994 Eigenvalues --- 0.22008 0.22954 0.23003 0.23533 0.24069 Eigenvalues --- 0.24745 0.24982 0.25000 0.25296 0.25539 Eigenvalues --- 0.28290 0.28854 0.30579 0.32475 0.32852 Eigenvalues --- 0.34792 0.34797 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34825 0.34846 0.35004 0.37814 0.38236 Eigenvalues --- 0.38263 0.38475 0.38619 0.39629 0.41041 Eigenvalues --- 0.41599 0.41721 0.41789 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.42031 0.47407 0.49823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.45744371D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36483 0.93591 -0.30074 Iteration 1 RMS(Cart)= 0.02346128 RMS(Int)= 0.00017821 Iteration 2 RMS(Cart)= 0.00030239 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00008 0.00056 -0.00080 -0.00024 2.68268 R2 2.06255 -0.00002 0.00033 -0.00047 -0.00014 2.06241 R3 2.07464 -0.00000 0.00037 -0.00049 -0.00012 2.07452 R4 2.07467 -0.00002 0.00036 -0.00050 -0.00014 2.07452 R5 2.57501 0.00022 0.00284 -0.00341 -0.00057 2.57443 R6 2.64893 -0.00015 0.00050 -0.00085 -0.00035 2.64858 R7 2.65014 0.00009 -0.00003 0.00020 0.00017 2.65031 R8 2.63279 -0.00014 -0.00094 0.00123 0.00029 2.63307 R9 2.04832 0.00001 -0.00008 0.00016 0.00008 2.04840 R10 2.64911 -0.00007 -0.00087 0.00110 0.00023 2.64935 R11 2.05064 -0.00006 0.00007 -0.00016 -0.00009 2.05055 R12 2.65591 0.00005 0.00015 -0.00003 0.00012 2.65604 R13 2.77909 0.00083 -0.00199 0.00402 0.00203 2.78111 R14 2.62192 -0.00008 -0.00150 0.00198 0.00048 2.62240 R15 2.05283 -0.00019 0.00004 -0.00027 -0.00023 2.05260 R16 2.05122 -0.00007 0.00013 -0.00023 -0.00011 2.05112 R17 2.69684 0.00021 -0.00050 0.00059 0.00009 2.69694 R18 2.49788 0.00102 -0.00012 0.00153 0.00138 2.49926 R19 2.58437 -0.00008 0.00089 -0.00103 -0.00012 2.58425 R20 2.03878 -0.00011 -0.00028 0.00025 -0.00003 2.03875 R21 2.55984 0.00017 -0.00202 0.00333 0.00132 2.56116 R22 2.76307 -0.00027 -0.00461 0.00566 0.00104 2.76411 R23 2.63681 -0.00050 0.00138 -0.00237 -0.00100 2.63581 R24 2.65615 -0.00032 -0.00122 0.00156 0.00034 2.65649 R25 2.65631 -0.00048 -0.00107 0.00121 0.00014 2.65646 R26 2.63266 -0.00020 -0.00066 0.00072 0.00007 2.63272 R27 2.04948 0.00010 0.00054 -0.00073 -0.00020 2.04929 R28 2.63895 -0.00017 0.00050 -0.00084 -0.00035 2.63860 R29 2.05323 0.00001 -0.00017 0.00025 0.00008 2.05331 R30 2.64039 -0.00011 -0.00009 0.00015 0.00006 2.64046 R31 2.05329 -0.00004 -0.00004 -0.00000 -0.00004 2.05325 R32 2.63044 -0.00003 -0.00015 0.00004 -0.00011 2.63033 R33 2.05327 -0.00001 -0.00013 0.00016 0.00003 2.05330 R34 2.05250 0.00003 0.00036 -0.00045 -0.00009 2.05241 A1 1.84813 -0.00008 0.00137 -0.00212 -0.00075 1.84739 A2 1.94713 -0.00006 0.00035 -0.00059 -0.00024 1.94689 A3 1.94704 0.00001 0.00046 -0.00057 -0.00011 1.94693 A4 1.90741 0.00006 -0.00055 0.00089 0.00034 1.90774 A5 1.90743 0.00002 -0.00061 0.00087 0.00026 1.90769 A6 1.90547 0.00004 -0.00099 0.00148 0.00049 1.90596 A7 2.06571 0.00000 0.00167 -0.00246 -0.00079 2.06492 A8 2.17758 -0.00003 0.00045 -0.00084 -0.00039 2.17719 A9 2.02023 0.00013 0.00054 -0.00037 0.00017 2.02040 A10 2.08538 -0.00011 -0.00099 0.00121 0.00022 2.08560 A11 2.09060 0.00001 0.00077 -0.00102 -0.00026 2.09034 A12 2.11204 -0.00004 0.00018 -0.00036 -0.00018 2.11186 A13 2.08055 0.00003 -0.00095 0.00139 0.00043 2.08098 A14 2.11768 0.00019 -0.00013 0.00045 0.00031 2.11799 A15 2.08803 -0.00006 -0.00019 0.00012 -0.00006 2.08796 A16 2.07748 -0.00013 0.00032 -0.00057 -0.00025 2.07723 A17 2.06150 -0.00018 -0.00042 0.00026 -0.00016 2.06134 A18 2.10810 -0.00030 0.00022 -0.00067 -0.00045 2.10765 A19 2.11359 0.00049 0.00020 0.00041 0.00061 2.11419 A20 2.11431 0.00002 0.00065 -0.00080 -0.00014 2.11417 A21 2.09527 0.00005 0.00046 -0.00053 -0.00007 2.09520 A22 2.07361 -0.00007 -0.00112 0.00133 0.00021 2.07382 A23 2.09690 0.00007 0.00011 -0.00009 0.00002 2.09692 A24 2.06984 -0.00003 -0.00063 0.00077 0.00014 2.06997 A25 2.11645 -0.00004 0.00051 -0.00068 -0.00016 2.11629 A26 2.24294 0.00024 0.00287 -0.00368 -0.00083 2.24211 A27 2.10317 0.00023 -0.00014 0.00048 0.00032 2.10349 A28 1.93699 -0.00046 -0.00268 0.00329 0.00059 1.93757 A29 1.82688 -0.00016 -0.00098 0.00148 0.00053 1.82740 A30 2.23563 -0.00027 0.00454 -0.00706 -0.00254 2.23308 A31 2.22049 0.00043 -0.00365 0.00581 0.00213 2.22263 A32 1.89879 0.00065 0.00465 -0.00579 -0.00118 1.89761 A33 2.33535 -0.00050 0.00162 -0.00154 -0.00006 2.33529 A34 2.04891 -0.00014 -0.00612 0.00760 0.00136 2.05027 A35 1.91463 -0.00048 -0.00575 0.00761 0.00190 1.91653 A36 1.84669 0.00053 0.00517 -0.00623 -0.00107 1.84562 A37 2.10422 0.00024 -0.00171 0.00269 0.00097 2.10519 A38 2.10155 -0.00026 -0.00099 0.00136 0.00036 2.10192 A39 2.07741 0.00002 0.00272 -0.00404 -0.00133 2.07608 A40 2.09866 0.00010 -0.00128 0.00197 0.00069 2.09935 A41 2.08315 0.00002 -0.00002 0.00011 0.00009 2.08324 A42 2.10137 -0.00012 0.00130 -0.00208 -0.00078 2.10059 A43 2.10088 -0.00002 -0.00052 0.00082 0.00030 2.10118 A44 2.08694 -0.00005 0.00006 -0.00034 -0.00029 2.08665 A45 2.09536 0.00008 0.00046 -0.00047 -0.00002 2.09535 A46 2.08927 -0.00011 0.00098 -0.00167 -0.00069 2.08858 A47 2.09745 0.00006 -0.00060 0.00100 0.00040 2.09786 A48 2.09646 0.00006 -0.00038 0.00067 0.00029 2.09675 A49 2.09787 0.00003 -0.00046 0.00076 0.00031 2.09818 A50 2.09665 0.00003 0.00045 -0.00054 -0.00008 2.09657 A51 2.08867 -0.00007 -0.00003 -0.00020 -0.00022 2.08844 A52 2.10228 -0.00001 -0.00147 0.00219 0.00072 2.10300 A53 2.09076 0.00008 -0.00160 0.00269 0.00110 2.09186 A54 2.09009 -0.00007 0.00295 -0.00473 -0.00177 2.08832 D1 3.14031 0.00003 0.00162 0.00086 0.00248 -3.14039 D2 -1.06944 0.00002 0.00198 0.00032 0.00231 -1.06713 D3 1.06688 0.00004 0.00128 0.00141 0.00269 1.06957 D4 -0.00329 0.00006 0.00248 0.00265 0.00513 0.00184 D5 3.13842 0.00005 0.00271 0.00206 0.00477 -3.13999 D6 -3.14149 -0.00001 0.00025 -0.00071 -0.00045 3.14124 D7 -0.00023 0.00002 0.00027 0.00003 0.00030 0.00007 D8 -0.00002 -0.00001 0.00001 -0.00009 -0.00008 -0.00010 D9 3.14124 0.00003 0.00003 0.00064 0.00067 -3.14127 D10 -3.14131 -0.00002 -0.00055 0.00038 -0.00016 -3.14147 D11 0.00037 -0.00001 -0.00051 0.00055 0.00004 0.00042 D12 0.00040 -0.00002 -0.00033 -0.00018 -0.00050 -0.00011 D13 -3.14111 -0.00002 -0.00029 -0.00001 -0.00030 -3.14141 D14 -0.00043 0.00004 0.00022 0.00060 0.00082 0.00039 D15 3.14105 0.00004 0.00028 0.00071 0.00099 -3.14114 D16 3.14149 0.00000 0.00020 -0.00012 0.00008 3.14156 D17 -0.00022 0.00001 0.00026 -0.00001 0.00025 0.00003 D18 0.00049 -0.00003 -0.00013 -0.00082 -0.00094 -0.00046 D19 3.14118 0.00002 0.00055 0.00003 0.00058 -3.14142 D20 -3.14099 -0.00004 -0.00019 -0.00092 -0.00112 3.14108 D21 -0.00030 0.00001 0.00048 -0.00008 0.00041 0.00011 D22 -0.00011 0.00000 -0.00019 0.00054 0.00035 0.00024 D23 3.14033 0.00003 0.00068 -0.00009 0.00059 3.14092 D24 -3.14080 -0.00005 -0.00087 -0.00031 -0.00118 3.14121 D25 -0.00035 -0.00003 -0.00000 -0.00094 -0.00095 -0.00130 D26 -3.13759 -0.00037 -0.00427 -0.01717 -0.02142 3.12418 D27 -0.01096 0.00019 0.00701 -0.00819 -0.00121 -0.01217 D28 0.00307 -0.00032 -0.00358 -0.01630 -0.01984 -0.01677 D29 3.12970 0.00025 0.00771 -0.00732 0.00036 3.13006 D30 -0.00033 0.00003 0.00042 -0.00005 0.00037 0.00003 D31 3.14117 0.00002 0.00038 -0.00022 0.00016 3.14133 D32 -3.14079 -0.00000 -0.00044 0.00057 0.00013 -3.14065 D33 0.00071 -0.00001 -0.00048 0.00040 -0.00008 0.00064 D34 3.14083 -0.00014 -0.00095 0.00294 0.00193 -3.14042 D35 -0.02046 0.00012 -0.00548 0.01526 0.00980 -0.01066 D36 0.01305 -0.00066 -0.01135 -0.00533 -0.01671 -0.00367 D37 3.13494 -0.00041 -0.01588 0.00698 -0.00885 3.12609 D38 3.12265 0.00105 0.02113 0.00115 0.02216 -3.13837 D39 -0.03148 0.00153 0.03057 0.00862 0.03910 0.00762 D40 0.01189 -0.00054 -0.01368 -0.00037 -0.01395 -0.00206 D41 3.13468 0.00010 -0.00644 0.01839 0.01206 -3.13644 D42 -3.11023 -0.00079 -0.00936 -0.01235 -0.02168 -3.13191 D43 0.01256 -0.00014 -0.00212 0.00641 0.00433 0.01689 D44 -0.03174 0.00151 0.03303 0.00547 0.03856 0.00682 D45 3.12514 0.00099 0.02689 -0.00970 0.01741 -3.14063 D46 -3.03420 -0.00048 -0.02600 -0.00789 -0.03390 -3.06810 D47 0.10297 -0.00039 -0.02456 -0.00686 -0.03142 0.07155 D48 0.08734 0.00021 -0.01815 0.01199 -0.00616 0.08119 D49 -3.05868 0.00030 -0.01671 0.01302 -0.00368 -3.06235 D50 0.03904 -0.00189 -0.03923 -0.00871 -0.04797 -0.00893 D51 3.13560 0.00007 0.00012 0.00240 0.00252 3.13812 D52 -0.00293 0.00003 -0.00203 0.00448 0.00244 -0.00048 D53 -0.00163 -0.00002 -0.00131 0.00138 0.00007 -0.00156 D54 -3.14016 -0.00006 -0.00346 0.00345 -0.00000 -3.14016 D55 -3.13340 -0.00009 0.00175 -0.00553 -0.00379 -3.13720 D56 0.01971 -0.00019 0.01060 -0.02024 -0.00962 0.01009 D57 0.00383 -0.00000 0.00316 -0.00450 -0.00135 0.00248 D58 -3.12624 -0.00011 0.01201 -0.01921 -0.00718 -3.13341 D59 -0.00185 0.00003 -0.00182 0.00331 0.00149 -0.00036 D60 -3.14150 -0.00000 0.00027 -0.00048 -0.00022 3.14146 D61 3.13664 0.00007 0.00036 0.00122 0.00157 3.13821 D62 -0.00301 0.00004 0.00244 -0.00258 -0.00014 -0.00315 D63 0.00316 -0.00003 0.00311 -0.00489 -0.00178 0.00138 D64 -3.13878 -0.00005 0.00029 -0.00146 -0.00117 -3.13995 D65 -3.14038 0.00001 0.00102 -0.00108 -0.00006 -3.14045 D66 0.00086 -0.00002 -0.00181 0.00235 0.00055 0.00140 D67 -0.00096 0.00000 -0.00126 0.00176 0.00050 -0.00046 D68 3.13848 0.00000 -0.00684 0.00974 0.00291 3.14139 D69 3.14099 0.00003 0.00156 -0.00167 -0.00011 3.14088 D70 -0.00276 0.00002 -0.00402 0.00631 0.00230 -0.00046 D71 -0.00256 0.00001 -0.00188 0.00295 0.00107 -0.00149 D72 3.12752 0.00011 -0.01082 0.01770 0.00690 3.13442 D73 3.14118 0.00001 0.00368 -0.00500 -0.00133 3.13985 D74 -0.01193 0.00011 -0.00526 0.00975 0.00451 -0.00743 Item Value Threshold Converged? Maximum Force 0.001885 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.111142 0.001800 NO RMS Displacement 0.023459 0.001200 NO Predicted change in Energy=-1.689307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392108 0.047181 -0.151465 2 8 0 0.273381 -0.330509 1.211826 3 6 0 1.361717 -0.188252 2.018817 4 6 0 2.604247 0.309948 1.603710 5 6 0 3.649628 0.411769 2.519280 6 6 0 3.488040 0.024407 3.856953 7 6 0 2.235316 -0.472804 4.255625 8 6 0 1.185674 -0.579240 3.354144 9 1 0 0.217544 -0.963151 3.659818 10 1 0 2.075499 -0.782650 5.284343 11 6 0 4.601087 0.137746 4.813085 12 6 0 4.613959 -0.186309 6.202905 13 6 0 5.884806 0.105019 6.615467 14 8 0 6.590907 0.568312 5.555446 15 7 0 5.778732 0.595127 4.421801 16 6 0 6.579651 0.008802 7.898989 17 6 0 7.898143 0.476661 8.036213 18 6 0 8.551923 0.385329 9.263068 19 6 0 7.905100 -0.170903 10.368440 20 6 0 6.594982 -0.639290 10.239714 21 6 0 5.936816 -0.551852 9.016363 22 1 0 4.920905 -0.924883 8.924912 23 1 0 6.084647 -1.073674 11.094983 24 1 0 8.417381 -0.239210 11.324190 25 1 0 9.571059 0.750547 9.355812 26 1 0 8.399924 0.911619 7.178874 27 1 0 3.801747 -0.565605 6.803229 28 1 0 4.610554 0.798179 2.195608 29 1 0 2.767138 0.619447 0.577719 30 1 0 -0.583335 -0.147361 -0.600658 31 1 0 0.633272 1.113136 -0.255013 32 1 0 1.155421 -0.547729 -0.669712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419615 0.000000 3 C 2.388659 1.362332 0.000000 4 C 2.836061 2.448815 1.401569 0.000000 5 C 4.228148 3.695870 2.417648 1.393362 0.000000 6 C 5.064852 4.178121 2.818726 2.437156 1.401974 7 C 4.805230 3.624107 2.418152 2.789528 2.407830 8 C 3.648484 2.341724 1.402484 2.422193 2.783912 9 H 3.946786 2.529035 2.145341 3.397751 3.869165 10 H 5.750689 4.476321 3.395063 3.875616 3.398543 11 C 6.509259 5.649546 4.290423 3.783796 2.498381 12 C 7.632598 6.616063 5.299403 5.043591 3.854443 13 C 8.715758 7.802379 6.455504 5.993478 4.676416 14 O 8.441890 7.719200 6.358031 5.619291 4.230122 15 N 7.087363 6.439691 5.089010 4.254447 2.861169 16 C 10.153667 9.197952 7.863974 7.451514 6.139111 17 C 11.115893 10.264540 8.909323 8.332480 6.963522 18 C 12.463159 11.570185 10.222878 9.697747 8.337378 19 C 12.929076 11.921082 10.608128 10.254305 8.947507 20 C 12.121199 11.025459 9.755698 9.560731 8.329762 21 C 10.730876 9.645429 8.368357 8.172891 6.954990 22 H 10.189972 9.024659 7.804140 7.777642 6.665952 23 H 12.654797 11.489121 10.269705 10.203522 9.037618 24 H 14.006343 12.984335 11.677968 11.339393 10.034026 25 H 13.233902 12.407256 11.050164 10.431955 9.050761 26 H 10.890649 10.158211 8.796150 8.064387 6.672854 27 H 7.769742 6.615771 5.383933 5.406995 4.396660 28 H 4.885491 4.588336 3.399888 2.148018 1.085106 29 H 2.549503 2.742870 2.168951 1.083966 2.142797 30 H 1.091380 2.013108 3.262905 3.902441 5.288158 31 H 1.097790 2.089318 2.719291 2.825722 4.157766 32 H 1.097791 2.089345 2.720288 2.828984 4.160693 6 7 8 9 10 6 C 0.000000 7 C 1.405516 0.000000 8 C 2.432713 1.387712 0.000000 9 H 3.422028 2.160285 1.085404 0.000000 10 H 2.164267 1.086188 2.135142 2.474602 0.000000 11 C 1.471702 2.506074 3.782542 4.664488 2.729067 12 C 2.610668 3.087381 4.474704 5.138020 2.764627 13 C 3.655186 4.384234 5.760753 6.480333 4.131667 14 O 3.578896 4.663113 5.948037 6.823382 4.720964 15 N 2.427353 3.704576 4.859547 5.825432 4.044277 16 C 5.088846 5.690280 7.077881 7.706599 5.267842 17 C 6.092599 6.874732 8.251905 8.956422 6.562152 18 C 7.416148 8.106195 9.492492 10.132951 7.690156 19 C 7.870707 8.342907 9.722026 10.233855 7.759287 20 C 7.129741 7.405655 8.756443 9.169059 6.708352 21 C 5.740043 6.030919 7.391538 7.846772 5.375037 22 H 5.351492 5.405461 6.716017 7.060049 4.622804 23 H 7.767704 7.871163 9.174148 9.471895 7.065515 24 H 8.951397 9.393460 10.767304 11.247400 8.774654 25 H 8.232123 9.017850 10.397260 11.084645 8.666659 26 H 5.995741 6.961638 8.300399 9.102190 6.816022 27 H 3.021103 2.992090 4.328996 4.783888 2.309558 28 H 2.149146 3.391286 3.869016 4.954264 4.297186 29 H 3.409861 3.873350 3.412684 4.301672 4.959491 30 H 6.039528 5.624428 4.353891 4.411188 6.488931 31 H 5.122821 5.042579 4.024338 4.450809 6.029799 32 H 5.124368 5.042889 4.024092 4.449384 6.029303 11 12 13 14 15 11 C 0.000000 12 C 1.427157 0.000000 13 C 2.213049 1.367528 0.000000 14 O 2.166995 2.212912 1.355309 0.000000 15 N 1.322553 2.267084 2.250251 1.394811 0.000000 16 C 3.667989 2.603596 1.462702 2.409434 3.616087 17 C 4.623202 3.819216 2.492020 2.805614 4.191648 18 C 5.955901 5.019853 3.768538 4.198277 5.583232 19 C 6.470992 5.308816 4.271128 5.043655 6.361664 20 C 5.833327 4.519454 3.767428 4.837425 6.003179 21 C 4.463997 3.130354 2.489676 3.696018 4.738202 22 H 4.258942 2.837082 2.706168 4.046214 4.829525 23 H 6.567399 5.184859 4.636304 5.799904 6.885480 24 H 7.556499 6.379370 5.357658 6.104630 7.436502 25 H 6.761103 5.949064 4.638389 4.832939 6.224979 26 H 4.541696 4.060972 2.700712 2.454775 3.817364 27 H 2.257060 1.078862 2.196390 3.259163 3.305596 28 H 2.699527 4.126459 4.651811 3.906808 2.522262 29 H 4.640445 5.975175 6.814609 6.277068 4.883365 30 H 7.501209 8.561650 9.693967 9.480482 8.139550 31 H 6.510035 7.696696 8.706227 8.339764 6.972565 32 H 6.511801 7.702270 8.710166 8.339223 6.971701 16 17 18 19 20 16 C 0.000000 17 C 1.405754 0.000000 18 C 2.427414 1.393177 0.000000 19 C 2.808434 2.420470 1.396289 0.000000 20 C 2.428837 2.792667 2.415222 1.397271 0.000000 21 C 1.405737 2.421846 2.788898 2.418135 1.391910 22 H 2.162343 3.408528 3.874958 3.399659 2.147743 23 H 3.410449 3.879224 3.401772 2.157987 1.086562 24 H 3.894966 3.404830 2.157863 1.086533 2.158075 25 H 3.408964 2.148255 1.086565 2.156364 3.401465 26 H 2.155698 1.084436 2.154982 3.404414 3.877096 27 H 3.040952 4.403071 5.433163 5.450141 4.429111 28 H 6.085147 6.710014 8.102705 8.865007 8.409038 29 H 8.277025 9.054100 10.438095 11.085194 10.468570 30 H 11.116508 12.121073 13.454731 13.869939 13.010914 31 H 10.152178 11.042095 12.402765 12.937774 12.196404 32 H 10.156506 11.059240 12.419297 12.943762 12.190684 21 22 23 24 25 21 C 0.000000 22 H 1.086090 0.000000 23 H 2.148211 2.466909 0.000000 24 H 3.402500 4.295582 2.488074 0.000000 25 H 3.875460 4.961520 4.302042 2.486987 0.000000 26 H 3.403676 4.304064 4.963648 4.302133 2.477208 27 H 3.075171 2.425518 4.887630 6.469134 6.444602 28 H 7.078436 6.953330 9.212799 9.944803 8.710763 29 H 9.090078 8.757814 11.157301 12.171654 11.106999 30 H 11.625966 11.028948 13.494742 14.940660 14.249535 31 H 10.810096 10.334812 12.779751 14.017814 13.129488 32 H 10.801935 10.313967 12.766437 14.024440 13.153691 26 27 28 29 30 26 H 0.000000 27 H 4.844227 0.000000 28 H 6.261401 4.872807 0.000000 29 H 8.682678 6.421194 2.459205 0.000000 30 H 11.930696 8.615185 5.974080 3.633488 0.000000 31 H 10.752867 7.916828 4.682254 2.343193 1.785625 32 H 10.780205 7.927685 4.686093 2.348620 1.785591 31 32 31 H 0.000000 32 H 1.789717 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.735575 0.207658 0.006591 2 8 0 -5.748098 -0.812139 0.021060 3 6 0 -4.437006 -0.442149 0.011381 4 6 0 -3.981157 0.883047 -0.009912 5 6 0 -2.612424 1.143750 -0.017707 6 6 0 -1.671793 0.104238 -0.005132 7 6 0 -2.146836 -1.218392 0.016268 8 6 0 -3.507265 -1.492088 0.024487 9 1 0 -3.876281 -2.512707 0.040761 10 1 0 -1.445756 -2.047971 0.025830 11 6 0 -0.229030 0.394538 -0.013363 12 6 0 0.861742 -0.525299 0.016511 13 6 0 1.980007 0.261532 -0.006121 14 8 0 1.596964 1.560868 -0.049312 15 7 0 0.204607 1.643537 -0.046669 16 6 0 3.415561 -0.018920 -0.000884 17 6 0 4.349748 1.029838 0.058665 18 6 0 5.715430 0.754562 0.067444 19 6 0 6.170413 -0.564581 0.017679 20 6 0 5.248091 -1.612445 -0.042892 21 6 0 3.882379 -1.343855 -0.053075 22 1 0 3.173653 -2.165062 -0.107097 23 1 0 5.593938 -2.641751 -0.082064 24 1 0 7.236186 -0.775791 0.026226 25 1 0 6.427138 1.574298 0.113588 26 1 0 3.996939 2.054425 0.100494 27 1 0 0.820179 -1.602495 0.059690 28 1 0 -2.261944 2.170571 -0.033773 29 1 0 -4.678190 1.713121 -0.020084 30 1 0 -7.697159 -0.308395 0.019048 31 1 0 -6.659625 0.855021 0.889934 32 1 0 -6.665976 0.823539 -0.899495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7702339 0.1266185 0.1182726 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.4912305529 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.07D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000004 0.000019 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683438903 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153419 -0.000021163 -0.000030436 2 8 -0.000251414 -0.000021071 -0.000288096 3 6 0.000161590 0.000001046 0.000232110 4 6 0.000295983 0.000025572 0.000249196 5 6 -0.000228549 -0.000120332 0.000007452 6 6 -0.000178582 0.000105583 0.000029783 7 6 -0.000169083 0.000000987 -0.000269702 8 6 0.000339384 0.000029232 0.000288299 9 1 0.000027841 0.000012827 -0.000018020 10 1 -0.000067098 -0.000006615 -0.000124480 11 6 -0.000870000 0.000552614 -0.000492815 12 6 0.000127800 -0.000075612 0.000862893 13 6 0.000073859 -0.000786355 -0.001101194 14 8 0.000789521 0.001159978 0.000459038 15 7 0.000386569 -0.001158676 0.001167816 16 6 0.000167651 0.000289408 0.000086194 17 6 -0.000519744 -0.000145863 0.000177450 18 6 0.000006598 -0.000099639 -0.000133803 19 6 -0.000143244 0.000019303 -0.000049751 20 6 0.000162227 0.000231958 0.000070151 21 6 -0.000007352 0.000093614 -0.000481232 22 1 -0.000092952 0.000057934 -0.000059914 23 1 -0.000001481 -0.000093857 -0.000080186 24 1 0.000002235 -0.000039852 -0.000042701 25 1 -0.000033159 0.000057774 -0.000058985 26 1 0.000127035 0.000017133 -0.000160900 27 1 0.000028213 -0.000089314 -0.000213406 28 1 -0.000005147 -0.000013212 0.000019532 29 1 0.000024383 -0.000010394 0.000048215 30 1 -0.000014864 0.000010736 -0.000054160 31 1 -0.000013857 0.000019507 -0.000027011 32 1 0.000029056 -0.000003250 -0.000011337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167816 RMS 0.000334552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106263 RMS 0.000232284 Search for a local minimum. Step number 7 out of a maximum of 172 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 5 6 7 DE= -1.33D-04 DEPred=-1.69D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.3558D+00 3.1216D-01 Trust test= 7.89D-01 RLast= 1.04D-01 DXMaxT set to 2.00D+00 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00171 0.00241 0.00369 0.00370 0.01017 Eigenvalues --- 0.01258 0.01279 0.01285 0.01513 0.01666 Eigenvalues --- 0.01704 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01804 0.04764 0.09622 0.10260 0.14966 Eigenvalues --- 0.15815 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16020 Eigenvalues --- 0.16060 0.16295 0.19178 0.21971 0.21985 Eigenvalues --- 0.22015 0.23000 0.23358 0.23511 0.24076 Eigenvalues --- 0.24783 0.24966 0.25004 0.25302 0.26236 Eigenvalues --- 0.28364 0.29060 0.31443 0.32473 0.34578 Eigenvalues --- 0.34791 0.34806 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34846 0.34939 0.36250 0.37984 0.38237 Eigenvalues --- 0.38265 0.38614 0.39466 0.39872 0.40852 Eigenvalues --- 0.41612 0.41693 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41792 0.44214 0.48054 0.50589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.85309902D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82129 0.18668 0.07237 -0.08033 Iteration 1 RMS(Cart)= 0.01591833 RMS(Int)= 0.00007517 Iteration 2 RMS(Cart)= 0.00013806 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68268 0.00011 0.00028 -0.00025 0.00003 2.68271 R2 2.06241 0.00003 0.00007 -0.00004 0.00003 2.06244 R3 2.07452 0.00002 0.00005 -0.00003 0.00002 2.07454 R4 2.07452 0.00003 0.00006 -0.00002 0.00003 2.07456 R5 2.57443 0.00057 0.00059 0.00026 0.00085 2.57528 R6 2.64858 0.00005 0.00018 -0.00027 -0.00009 2.64849 R7 2.65031 0.00003 0.00000 -0.00002 -0.00002 2.65029 R8 2.63307 -0.00028 0.00000 -0.00049 -0.00048 2.63259 R9 2.04840 -0.00004 -0.00002 -0.00006 -0.00009 2.04831 R10 2.64935 -0.00022 -0.00016 -0.00024 -0.00040 2.64894 R11 2.05055 -0.00002 0.00006 -0.00012 -0.00006 2.05049 R12 2.65604 -0.00005 0.00009 -0.00019 -0.00010 2.65594 R13 2.78111 0.00012 -0.00080 0.00147 0.00067 2.78178 R14 2.62240 -0.00031 -0.00021 -0.00030 -0.00051 2.62189 R15 2.05260 -0.00011 0.00012 -0.00042 -0.00030 2.05230 R16 2.05112 -0.00003 0.00008 -0.00018 -0.00011 2.05101 R17 2.69694 -0.00007 -0.00076 0.00065 -0.00012 2.69681 R18 2.49926 0.00030 -0.00032 0.00100 0.00067 2.49994 R19 2.58425 -0.00001 0.00062 -0.00079 -0.00018 2.58408 R20 2.03875 -0.00011 0.00005 -0.00031 -0.00026 2.03849 R21 2.56116 -0.00044 0.00002 -0.00057 -0.00055 2.56061 R22 2.76411 -0.00083 -0.00117 -0.00083 -0.00200 2.76211 R23 2.63581 -0.00035 0.00028 -0.00124 -0.00095 2.63486 R24 2.65649 -0.00052 0.00014 -0.00100 -0.00086 2.65563 R25 2.65646 -0.00057 0.00021 -0.00119 -0.00097 2.65548 R26 2.63272 -0.00025 -0.00002 -0.00048 -0.00051 2.63222 R27 2.04929 0.00019 -0.00006 0.00036 0.00030 2.04959 R28 2.63860 -0.00002 0.00014 -0.00032 -0.00018 2.63842 R29 2.05331 -0.00002 -0.00002 -0.00001 -0.00002 2.05329 R30 2.64046 -0.00009 0.00018 -0.00034 -0.00016 2.64029 R31 2.05325 -0.00003 0.00000 -0.00009 -0.00009 2.05316 R32 2.63033 -0.00002 -0.00017 -0.00001 -0.00017 2.63016 R33 2.05330 -0.00002 -0.00001 -0.00004 -0.00006 2.05325 R34 2.05241 0.00007 0.00007 0.00004 0.00011 2.05253 A1 1.84739 0.00007 0.00045 -0.00045 0.00000 1.84739 A2 1.94689 0.00002 0.00006 -0.00002 0.00004 1.94693 A3 1.94693 -0.00001 0.00004 -0.00011 -0.00006 1.94686 A4 1.90774 -0.00004 -0.00015 0.00010 -0.00005 1.90769 A5 1.90769 -0.00002 -0.00014 0.00018 0.00004 1.90773 A6 1.90596 -0.00002 -0.00025 0.00029 0.00003 1.90599 A7 2.06492 0.00037 0.00044 0.00022 0.00066 2.06558 A8 2.17719 0.00016 0.00007 0.00028 0.00035 2.17754 A9 2.02040 0.00005 0.00001 0.00008 0.00009 2.02049 A10 2.08560 -0.00020 -0.00008 -0.00036 -0.00044 2.08516 A11 2.09034 0.00005 0.00019 -0.00011 0.00008 2.09042 A12 2.11186 0.00001 0.00007 -0.00005 0.00003 2.11188 A13 2.08098 -0.00006 -0.00026 0.00016 -0.00010 2.08088 A14 2.11799 0.00011 -0.00024 0.00062 0.00037 2.11836 A15 2.08796 -0.00004 -0.00005 -0.00006 -0.00010 2.08786 A16 2.07723 -0.00007 0.00029 -0.00056 -0.00027 2.07696 A17 2.06134 -0.00010 0.00012 -0.00050 -0.00038 2.06096 A18 2.10765 -0.00027 0.00032 -0.00118 -0.00086 2.10678 A19 2.11419 0.00037 -0.00043 0.00168 0.00125 2.11544 A20 2.11417 0.00005 0.00011 0.00001 0.00011 2.11428 A21 2.09520 0.00007 -0.00005 0.00040 0.00036 2.09555 A22 2.07382 -0.00012 -0.00006 -0.00041 -0.00047 2.07335 A23 2.09692 0.00009 -0.00009 0.00035 0.00026 2.09718 A24 2.06997 -0.00005 -0.00009 -0.00006 -0.00014 2.06983 A25 2.11629 -0.00004 0.00017 -0.00029 -0.00012 2.11617 A26 2.24211 0.00045 0.00019 0.00092 0.00110 2.24321 A27 2.10349 0.00024 0.00012 0.00038 0.00049 2.10398 A28 1.93757 -0.00069 -0.00031 -0.00130 -0.00158 1.93599 A29 1.82740 -0.00028 0.00024 -0.00087 -0.00060 1.82680 A30 2.23308 -0.00002 0.00058 -0.00146 -0.00089 2.23219 A31 2.22263 0.00030 -0.00085 0.00235 0.00150 2.22413 A32 1.89761 0.00101 -0.00002 0.00230 0.00230 1.89991 A33 2.33529 -0.00038 0.00178 -0.00244 -0.00069 2.33460 A34 2.05027 -0.00062 -0.00174 0.00017 -0.00159 2.04867 A35 1.91653 -0.00111 -0.00071 -0.00201 -0.00266 1.91387 A36 1.84562 0.00107 0.00065 0.00188 0.00258 1.84820 A37 2.10519 -0.00005 -0.00050 0.00064 0.00015 2.10534 A38 2.10192 -0.00029 0.00035 -0.00098 -0.00063 2.10128 A39 2.07608 0.00034 0.00015 0.00034 0.00049 2.07657 A40 2.09935 -0.00003 -0.00020 0.00022 0.00002 2.09937 A41 2.08324 0.00003 -0.00004 0.00022 0.00018 2.08341 A42 2.10059 -0.00000 0.00024 -0.00043 -0.00019 2.10040 A43 2.10118 -0.00009 0.00009 -0.00023 -0.00014 2.10104 A44 2.08665 -0.00003 -0.00010 -0.00020 -0.00030 2.08635 A45 2.09535 0.00012 0.00001 0.00044 0.00044 2.09579 A46 2.08858 -0.00001 0.00003 -0.00015 -0.00012 2.08846 A47 2.09786 0.00000 -0.00002 0.00009 0.00007 2.09792 A48 2.09675 0.00001 -0.00001 0.00006 0.00005 2.09680 A49 2.09818 -0.00003 -0.00004 0.00013 0.00009 2.09827 A50 2.09657 0.00008 0.00007 0.00019 0.00026 2.09682 A51 2.08844 -0.00005 -0.00003 -0.00032 -0.00035 2.08810 A52 2.10300 -0.00017 -0.00002 -0.00031 -0.00033 2.10266 A53 2.09186 0.00001 0.00007 0.00021 0.00028 2.09214 A54 2.08832 0.00016 -0.00006 0.00012 0.00006 2.08838 D1 -3.14039 -0.00002 -0.00041 -0.00255 -0.00296 3.13983 D2 -1.06713 -0.00001 -0.00028 -0.00272 -0.00300 -1.07013 D3 1.06957 -0.00003 -0.00054 -0.00244 -0.00298 1.06659 D4 0.00184 -0.00003 -0.00086 -0.00289 -0.00376 -0.00192 D5 -3.13999 -0.00002 -0.00078 -0.00260 -0.00338 3.13981 D6 3.14124 0.00001 0.00011 0.00001 0.00012 3.14136 D7 0.00007 -0.00000 -0.00002 0.00010 0.00008 0.00015 D8 -0.00010 -0.00000 0.00002 -0.00029 -0.00027 -0.00038 D9 -3.14127 -0.00001 -0.00011 -0.00020 -0.00032 -3.14159 D10 -3.14147 0.00000 0.00001 -0.00010 -0.00009 -3.14156 D11 0.00042 -0.00000 0.00001 -0.00003 -0.00001 0.00040 D12 -0.00011 0.00001 0.00010 0.00017 0.00027 0.00016 D13 -3.14141 0.00001 0.00009 0.00025 0.00035 -3.14106 D14 0.00039 -0.00001 -0.00016 0.00001 -0.00015 0.00024 D15 -3.14114 -0.00001 -0.00017 0.00017 -0.00000 -3.14115 D16 3.14156 -0.00000 -0.00004 -0.00007 -0.00011 3.14146 D17 0.00003 -0.00000 -0.00004 0.00008 0.00004 0.00007 D18 -0.00046 0.00002 0.00019 0.00038 0.00057 0.00011 D19 -3.14142 -0.00001 -0.00010 -0.00032 -0.00042 3.14134 D20 3.14108 0.00002 0.00020 0.00022 0.00042 3.14150 D21 0.00011 -0.00001 -0.00009 -0.00047 -0.00056 -0.00045 D22 0.00024 -0.00001 -0.00008 -0.00050 -0.00057 -0.00033 D23 3.14092 -0.00002 -0.00022 -0.00057 -0.00078 3.14014 D24 3.14121 0.00001 0.00022 0.00020 0.00041 -3.14156 D25 -0.00130 0.00001 0.00008 0.00013 0.00020 -0.00110 D26 3.12418 0.00009 0.00302 -0.00444 -0.00142 3.12276 D27 -0.01217 -0.00007 -0.00108 -0.00484 -0.00592 -0.01809 D28 -0.01677 0.00006 0.00272 -0.00516 -0.00243 -0.01921 D29 3.13006 -0.00009 -0.00138 -0.00555 -0.00693 3.12313 D30 0.00003 -0.00000 -0.00007 0.00023 0.00016 0.00020 D31 3.14133 -0.00000 -0.00007 0.00015 0.00008 3.14141 D32 -3.14065 0.00001 0.00007 0.00030 0.00037 -3.14028 D33 0.00064 0.00001 0.00007 0.00022 0.00029 0.00093 D34 -3.14042 0.00006 -0.00068 0.00129 0.00060 -3.13983 D35 -0.01066 0.00001 -0.00228 0.00322 0.00095 -0.00971 D36 -0.00367 0.00020 0.00310 0.00165 0.00475 0.00108 D37 3.12609 0.00016 0.00150 0.00359 0.00511 3.13120 D38 -3.13837 -0.00023 -0.00310 -0.00120 -0.00431 3.14051 D39 0.00762 -0.00036 -0.00654 -0.00153 -0.00808 -0.00046 D40 -0.00206 0.00005 0.00184 -0.00105 0.00079 -0.00126 D41 -3.13644 -0.00019 -0.00117 -0.00686 -0.00801 3.13874 D42 -3.13191 0.00010 0.00340 -0.00294 0.00046 -3.13145 D43 0.01689 -0.00015 0.00039 -0.00875 -0.00834 0.00855 D44 0.00682 -0.00028 -0.00593 0.00017 -0.00577 0.00105 D45 -3.14063 -0.00008 -0.00356 0.00488 0.00138 -3.13925 D46 -3.06810 0.00005 -0.02266 0.00305 -0.01962 -3.08772 D47 0.07155 0.00006 -0.02254 0.00410 -0.01844 0.05311 D48 0.08119 -0.00022 -0.02585 -0.00316 -0.02901 0.05218 D49 -3.06235 -0.00021 -0.02573 -0.00210 -0.02782 -3.09018 D50 -0.00893 0.00040 0.00771 0.00086 0.00858 -0.00035 D51 3.13812 0.00003 0.00057 0.00169 0.00226 3.14038 D52 -0.00048 -0.00002 0.00034 -0.00022 0.00012 -0.00036 D53 -0.00156 0.00003 0.00045 0.00066 0.00110 -0.00046 D54 -3.14016 -0.00003 0.00022 -0.00126 -0.00104 -3.14120 D55 -3.13720 -0.00002 -0.00031 -0.00170 -0.00201 -3.13921 D56 0.01009 -0.00003 0.00158 -0.00575 -0.00417 0.00592 D57 0.00248 -0.00001 -0.00019 -0.00066 -0.00085 0.00163 D58 -3.13341 -0.00002 0.00170 -0.00471 -0.00301 -3.13642 D59 -0.00036 -0.00002 -0.00060 0.00013 -0.00048 -0.00084 D60 3.14146 -0.00001 -0.00027 -0.00017 -0.00044 3.14102 D61 3.13821 0.00003 -0.00037 0.00206 0.00169 3.13990 D62 -0.00315 0.00005 -0.00004 0.00176 0.00172 -0.00142 D63 0.00138 0.00000 0.00051 -0.00092 -0.00041 0.00097 D64 -3.13995 -0.00002 0.00042 -0.00171 -0.00129 -3.14124 D65 -3.14045 -0.00001 0.00017 -0.00062 -0.00045 -3.14089 D66 0.00140 -0.00004 0.00008 -0.00141 -0.00133 0.00008 D67 -0.00046 0.00001 -0.00026 0.00092 0.00066 0.00021 D68 3.14139 -0.00005 -0.00054 -0.00046 -0.00101 3.14038 D69 3.14088 0.00004 -0.00017 0.00171 0.00154 -3.14077 D70 -0.00046 -0.00002 -0.00046 0.00033 -0.00013 -0.00059 D71 -0.00149 -0.00001 0.00010 -0.00013 -0.00002 -0.00152 D72 3.13442 0.00000 -0.00180 0.00392 0.00213 3.13654 D73 3.13985 0.00005 0.00039 0.00125 0.00164 3.14149 D74 -0.00743 0.00007 -0.00151 0.00530 0.00379 -0.00364 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.066187 0.001800 NO RMS Displacement 0.015915 0.001200 NO Predicted change in Energy=-2.333894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391277 0.055174 -0.151560 2 8 0 0.276712 -0.337966 1.207729 3 6 0 1.363716 -0.193682 2.016907 4 6 0 2.602888 0.316962 1.607088 5 6 0 3.646433 0.419312 2.524305 6 6 0 3.486944 0.020591 3.858665 7 6 0 2.237778 -0.489503 4.252009 8 6 0 1.189921 -0.596654 3.348952 9 1 0 0.224617 -0.990459 3.650761 10 1 0 2.079140 -0.809246 5.277708 11 6 0 4.599708 0.134887 4.815557 12 6 0 4.616402 -0.197462 6.203309 13 6 0 5.885690 0.100654 6.615513 14 8 0 6.588722 0.576487 5.559386 15 7 0 5.776407 0.597462 4.426337 16 6 0 6.579520 0.009501 7.898749 17 6 0 7.903414 0.462055 8.030540 18 6 0 8.557359 0.373098 9.257178 19 6 0 7.904741 -0.165182 10.367897 20 6 0 6.588517 -0.617345 10.244501 21 6 0 5.930356 -0.532358 9.021078 22 1 0 4.908785 -0.890960 8.934365 23 1 0 6.073609 -1.038650 11.103526 24 1 0 8.417481 -0.232884 11.323388 25 1 0 9.581154 0.726191 9.345285 26 1 0 8.410421 0.881752 7.168481 27 1 0 3.807182 -0.586397 6.801253 28 1 0 4.604691 0.815390 2.204549 29 1 0 2.764545 0.635719 0.583787 30 1 0 -0.581397 -0.147180 -0.603338 31 1 0 0.618829 1.125140 -0.244073 32 1 0 1.162413 -0.524635 -0.675347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419631 0.000000 3 C 2.389522 1.362779 0.000000 4 C 2.837710 2.449391 1.401519 0.000000 5 C 4.229526 3.696196 2.417439 1.393107 0.000000 6 C 5.066187 4.178710 2.818879 2.437003 1.401760 7 C 4.806002 3.624415 2.418093 2.789139 2.407325 8 C 3.649150 2.342159 1.402475 2.421830 2.783286 9 H 3.946995 2.529203 2.145199 3.397369 3.868485 10 H 5.750918 4.476113 3.394639 3.875062 3.398087 11 C 6.510722 5.650514 4.290925 3.783479 2.497893 12 C 7.635435 6.618797 5.301504 5.044216 3.854390 13 C 8.716875 7.803663 6.456164 5.992319 4.674805 14 O 8.443637 7.721051 6.359482 5.619153 4.230070 15 N 7.088783 6.440583 5.089509 4.254182 2.861163 16 C 10.154009 9.198689 7.863965 7.449371 6.136415 17 C 11.115058 10.264374 8.908503 8.329307 6.960054 18 C 12.462356 11.570150 10.222096 9.694470 8.333721 19 C 12.929025 11.921635 10.607773 10.251531 8.944091 20 C 12.121722 11.026341 9.755580 9.558403 8.326581 21 C 10.731444 9.646238 8.368232 8.170718 6.951981 22 H 10.191030 9.025675 7.804161 7.775938 6.663274 23 H 12.655525 11.490073 10.269552 10.201270 9.034372 24 H 14.006333 12.984981 11.677659 11.336591 10.030560 25 H 13.232316 12.406648 11.048872 10.428008 9.046594 26 H 10.889119 10.157535 8.794960 8.060739 6.669169 27 H 7.773135 6.619173 5.386531 5.407932 4.396541 28 H 4.886925 4.588604 3.399611 2.147698 1.085072 29 H 2.551503 2.743480 2.168884 1.083920 2.142467 30 H 1.091396 2.013135 3.263635 3.903983 5.289386 31 H 1.097800 2.089367 2.721430 2.831332 4.162751 32 H 1.097808 2.089327 2.719979 2.827148 4.159226 6 7 8 9 10 6 C 0.000000 7 C 1.405464 0.000000 8 C 2.432512 1.387443 0.000000 9 H 3.421727 2.159924 1.085348 0.000000 10 H 2.164307 1.086030 2.134481 2.473672 0.000000 11 C 1.472056 2.507222 3.783217 4.665251 2.730976 12 C 2.611624 3.090423 4.477441 5.141218 2.769244 13 C 3.655216 4.386536 5.762543 6.482902 4.136116 14 O 3.580852 4.666507 5.950575 6.826419 4.726090 15 N 2.428307 3.705911 4.860301 5.826266 4.046411 16 C 5.087871 5.691963 7.079255 7.709092 5.271965 17 C 6.091358 6.876205 8.252825 8.958582 6.566312 18 C 7.414669 8.107583 9.493508 10.135373 7.694247 19 C 7.869025 8.344084 9.723198 10.236469 7.762890 20 C 7.127806 7.406432 8.757503 9.171469 6.711210 21 C 5.738164 6.031666 7.392488 7.848925 5.377857 22 H 5.349326 5.405544 6.716651 7.061714 4.624360 23 H 7.765362 7.871369 9.174922 9.474003 7.067430 24 H 8.949667 9.394625 10.768546 11.250162 8.778212 25 H 8.230448 9.019121 10.398016 11.086897 8.670811 26 H 5.994757 6.963309 8.301211 9.104225 6.820529 27 H 3.021558 2.995173 4.332268 4.787863 2.314515 28 H 2.148759 3.390740 3.868357 4.953551 4.296762 29 H 3.409555 3.872913 3.412377 4.301396 4.958891 30 H 6.040613 5.624884 4.354330 4.411137 6.488720 31 H 5.126263 5.044088 4.024991 4.449819 6.030293 32 H 5.124254 5.043459 4.025038 4.451029 6.029947 11 12 13 14 15 11 C 0.000000 12 C 1.427092 0.000000 13 C 2.212411 1.367434 0.000000 14 O 2.168979 2.214426 1.355019 0.000000 15 N 1.322909 2.266085 2.247499 1.394308 0.000000 16 C 3.666258 2.602149 1.461644 2.407110 3.612247 17 C 4.621432 3.818139 2.490808 2.801448 4.187215 18 C 5.953801 5.018246 3.767019 4.194110 5.578625 19 C 6.468521 5.306412 4.269382 5.040214 6.357167 20 C 5.830493 4.516279 3.765507 4.834826 5.998859 21 C 4.461194 3.127052 2.487859 3.694089 4.734114 22 H 4.255874 2.832859 2.704573 4.045500 4.826021 23 H 6.564155 5.181040 4.634176 5.797543 6.881137 24 H 7.553973 6.376885 5.355866 6.101079 7.431962 25 H 6.758912 5.947598 4.636746 4.828053 6.220026 26 H 4.540440 4.060892 2.700029 2.449686 3.812900 27 H 2.256399 1.078723 2.196983 3.260598 3.304480 28 H 2.698235 4.125056 4.648485 3.904918 2.521260 29 H 4.639669 5.975164 6.812456 6.275701 4.882414 30 H 7.502522 8.564466 9.695176 9.482272 8.140872 31 H 6.513667 7.700559 8.708807 8.343907 6.977950 32 H 6.511528 7.704089 8.709591 8.338417 6.969593 16 17 18 19 20 16 C 0.000000 17 C 1.405301 0.000000 18 C 2.426805 1.392910 0.000000 19 C 2.807743 2.420055 1.396193 0.000000 20 C 2.428079 2.792075 2.414979 1.397184 0.000000 21 C 1.405221 2.421359 2.788680 2.418044 1.391820 22 H 2.162101 3.408130 3.874808 3.399635 2.147748 23 H 3.409569 3.878601 3.401624 2.158041 1.086532 24 H 3.894227 3.404417 2.157778 1.086485 2.157989 25 H 3.408214 2.147821 1.086552 2.156536 3.401405 26 H 2.155531 1.084595 2.154756 3.404122 3.876664 27 H 3.040633 4.403353 5.432898 5.448703 4.426369 28 H 6.080569 6.704371 8.096838 8.859577 8.404114 29 H 8.273744 9.049434 10.433281 11.081149 10.465291 30 H 11.117048 12.120521 13.454268 13.870215 13.011700 31 H 10.152834 11.044188 12.404015 12.936899 12.193589 32 H 10.156056 11.054733 12.415563 12.943780 12.194027 21 22 23 24 25 21 C 0.000000 22 H 1.086149 0.000000 23 H 2.147893 2.466554 0.000000 24 H 3.402368 4.295514 2.488239 0.000000 25 H 3.875227 4.961357 4.302203 2.487339 0.000000 26 H 3.403314 4.303754 4.963186 4.301827 2.476548 27 H 3.072200 2.420011 4.883726 6.467576 6.444668 28 H 7.073817 6.949426 9.207985 9.939289 8.704209 29 H 9.087059 8.755607 11.154296 12.167546 11.101270 30 H 11.626722 11.030099 13.495721 14.941016 14.248345 31 H 10.807527 10.330155 12.775157 14.016753 13.131574 32 H 10.805277 10.320662 12.772076 14.024649 13.147351 26 27 28 29 30 26 H 0.000000 27 H 4.845629 0.000000 28 H 6.255286 4.871418 0.000000 29 H 8.677248 6.421646 2.458717 0.000000 30 H 11.929487 8.618614 5.975474 3.635592 0.000000 31 H 10.757049 7.920327 4.688155 2.351379 1.785613 32 H 10.772056 7.930836 4.683882 2.344924 1.785646 31 32 31 H 0.000000 32 H 1.789760 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736231 0.211379 0.017530 2 8 0 -5.749489 -0.809251 0.015275 3 6 0 -4.437469 -0.440859 0.007767 4 6 0 -3.979360 0.883651 -0.000187 5 6 0 -2.610458 1.142118 -0.007174 6 6 0 -1.671294 0.101492 -0.006732 7 6 0 -2.148504 -1.220454 0.000860 8 6 0 -3.509083 -1.492065 0.008130 9 1 0 -3.879528 -2.512222 0.013829 10 1 0 -1.449201 -2.051379 0.000057 11 6 0 -0.228076 0.391340 -0.014487 12 6 0 0.863319 -0.527919 0.005760 13 6 0 1.980460 0.260496 -0.010841 14 8 0 1.598757 1.560300 -0.040658 15 7 0 0.206755 1.640427 -0.042620 16 6 0 3.415153 -0.018729 -0.001270 17 6 0 4.348544 1.030984 0.040643 18 6 0 5.714143 0.756705 0.050963 19 6 0 6.169596 -0.562768 0.020815 20 6 0 5.247555 -1.611676 -0.021088 21 6 0 3.881804 -1.343824 -0.033001 22 1 0 3.173197 -2.166136 -0.070417 23 1 0 5.593407 -2.641396 -0.045887 24 1 0 7.235435 -0.773395 0.029290 25 1 0 6.425196 1.577665 0.082953 26 1 0 3.995375 2.056163 0.065662 27 1 0 0.821596 -1.605330 0.038771 28 1 0 -2.258410 2.168476 -0.012902 29 1 0 -4.674910 1.714972 -0.000645 30 1 0 -7.698207 -0.304111 0.021826 31 1 0 -6.659694 0.844297 0.911243 32 1 0 -6.666287 0.841788 -0.878502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7721548 0.1266273 0.1182810 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6091820449 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000134 0.000001 0.000055 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683463552 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031868 -0.000055809 0.000011384 2 8 -0.000048240 0.000006141 -0.000017265 3 6 -0.000038070 -0.000022674 0.000036575 4 6 0.000091636 0.000027266 0.000055112 5 6 -0.000028880 0.000006019 -0.000039309 6 6 0.000140800 0.000009188 0.000116974 7 6 0.000021511 0.000027006 -0.000060986 8 6 0.000109961 0.000012581 0.000088125 9 1 -0.000008696 -0.000002005 0.000002324 10 1 -0.000034038 -0.000023229 0.000024003 11 6 -0.000027372 0.000020033 -0.000440500 12 6 0.000090318 0.000162560 0.000483744 13 6 0.000001732 -0.000040716 -0.000354429 14 8 -0.000261988 -0.000012602 0.000034586 15 7 -0.000071606 -0.000061107 0.000092424 16 6 0.000139965 0.000005673 0.000219977 17 6 -0.000131608 -0.000073273 -0.000023011 18 6 0.000104696 0.000014029 -0.000024557 19 6 -0.000094585 -0.000035125 0.000020873 20 6 0.000112054 0.000024121 0.000126138 21 6 -0.000110019 0.000010017 -0.000090153 22 1 -0.000024138 0.000031522 -0.000053460 23 1 -0.000005069 -0.000021969 -0.000009574 24 1 -0.000001963 -0.000000790 0.000001092 25 1 -0.000015100 0.000030531 -0.000013223 26 1 0.000049112 0.000007746 -0.000053290 27 1 0.000038861 -0.000099113 -0.000051189 28 1 0.000014071 0.000004268 0.000008004 29 1 0.000004657 0.000017579 -0.000004850 30 1 -0.000005990 0.000008834 -0.000042936 31 1 0.000030156 0.000022056 -0.000005642 32 1 -0.000010299 0.000001242 -0.000036962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483744 RMS 0.000099910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272959 RMS 0.000053733 Search for a local minimum. Step number 8 out of a maximum of 172 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 5 6 7 8 DE= -2.46D-05 DEPred=-2.33D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 3.3558D+00 1.6382D-01 Trust test= 1.06D+00 RLast= 5.46D-02 DXMaxT set to 2.00D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00139 0.00240 0.00369 0.00388 0.01011 Eigenvalues --- 0.01241 0.01278 0.01287 0.01513 0.01675 Eigenvalues --- 0.01715 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01779 Eigenvalues --- 0.01805 0.04795 0.09624 0.10260 0.15013 Eigenvalues --- 0.15912 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16019 Eigenvalues --- 0.16051 0.16293 0.19240 0.21960 0.22004 Eigenvalues --- 0.22011 0.23018 0.23303 0.23593 0.24046 Eigenvalues --- 0.24782 0.24957 0.25003 0.25292 0.25993 Eigenvalues --- 0.28360 0.29980 0.31478 0.32481 0.34706 Eigenvalues --- 0.34800 0.34804 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34842 0.34984 0.35922 0.37800 0.38242 Eigenvalues --- 0.38263 0.38645 0.38799 0.39718 0.41426 Eigenvalues --- 0.41613 0.41673 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41868 0.45473 0.48636 0.50232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.22001255D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72750 0.12767 0.09599 0.13106 -0.08222 Iteration 1 RMS(Cart)= 0.00757627 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68271 0.00006 0.00024 -0.00012 0.00012 2.68284 R2 2.06244 0.00002 0.00007 -0.00002 0.00005 2.06249 R3 2.07454 0.00003 0.00007 -0.00001 0.00006 2.07460 R4 2.07456 0.00001 0.00006 -0.00004 0.00002 2.07458 R5 2.57528 0.00011 0.00044 -0.00023 0.00021 2.57549 R6 2.64849 0.00007 0.00020 -0.00008 0.00012 2.64861 R7 2.65029 0.00004 0.00000 0.00006 0.00006 2.65035 R8 2.63259 -0.00006 0.00005 -0.00018 -0.00013 2.63246 R9 2.04831 0.00001 -0.00000 0.00001 0.00001 2.04832 R10 2.64894 -0.00001 -0.00008 0.00004 -0.00005 2.64890 R11 2.05049 0.00001 0.00007 -0.00004 0.00002 2.05051 R12 2.65594 -0.00005 0.00010 -0.00021 -0.00011 2.65583 R13 2.78178 -0.00025 -0.00095 0.00027 -0.00069 2.78110 R14 2.62189 -0.00007 -0.00015 -0.00001 -0.00016 2.62173 R15 2.05230 0.00003 0.00017 -0.00010 0.00007 2.05237 R16 2.05101 0.00001 0.00009 -0.00008 0.00001 2.05103 R17 2.69681 0.00027 -0.00055 0.00100 0.00045 2.69726 R18 2.49994 -0.00019 -0.00045 0.00004 -0.00041 2.49952 R19 2.58408 -0.00018 0.00056 -0.00088 -0.00032 2.58375 R20 2.03849 -0.00002 0.00009 -0.00014 -0.00005 2.03844 R21 2.56061 -0.00016 -0.00004 -0.00034 -0.00038 2.56024 R22 2.76211 0.00010 -0.00069 0.00080 0.00011 2.76222 R23 2.63486 -0.00012 0.00059 -0.00088 -0.00029 2.63458 R24 2.65563 -0.00009 0.00022 -0.00042 -0.00020 2.65543 R25 2.65548 -0.00004 0.00032 -0.00044 -0.00013 2.65536 R26 2.63222 0.00002 0.00006 -0.00006 0.00000 2.63222 R27 2.04959 0.00007 -0.00007 0.00023 0.00015 2.04974 R28 2.63842 0.00009 0.00020 -0.00004 0.00015 2.63857 R29 2.05329 -0.00001 -0.00002 0.00001 -0.00001 2.05327 R30 2.64029 -0.00002 0.00016 -0.00021 -0.00005 2.64025 R31 2.05316 0.00000 0.00002 -0.00003 -0.00000 2.05315 R32 2.63016 0.00011 -0.00008 0.00026 0.00018 2.63034 R33 2.05325 0.00000 -0.00001 0.00001 0.00000 2.05325 R34 2.05253 0.00002 0.00005 -0.00001 0.00004 2.05256 A1 1.84739 0.00005 0.00045 -0.00016 0.00029 1.84768 A2 1.94693 -0.00001 0.00007 -0.00013 -0.00006 1.94687 A3 1.94686 0.00004 0.00009 0.00006 0.00015 1.94701 A4 1.90769 -0.00001 -0.00015 0.00011 -0.00003 1.90766 A5 1.90773 -0.00004 -0.00017 -0.00001 -0.00017 1.90756 A6 1.90599 -0.00003 -0.00028 0.00012 -0.00016 1.90583 A7 2.06558 0.00004 0.00028 -0.00007 0.00021 2.06580 A8 2.17754 0.00001 -0.00000 0.00009 0.00009 2.17762 A9 2.02049 0.00004 0.00003 0.00004 0.00006 2.02055 A10 2.08516 -0.00005 -0.00002 -0.00012 -0.00015 2.08501 A11 2.09042 0.00000 0.00018 -0.00016 0.00003 2.09045 A12 2.11188 0.00001 0.00006 -0.00002 0.00004 2.11192 A13 2.08088 -0.00001 -0.00024 0.00018 -0.00007 2.08082 A14 2.11836 -0.00000 -0.00029 0.00029 0.00000 2.11837 A15 2.08786 0.00001 -0.00002 0.00008 0.00006 2.08792 A16 2.07696 -0.00001 0.00031 -0.00037 -0.00006 2.07690 A17 2.06096 0.00003 0.00015 -0.00010 0.00005 2.06101 A18 2.10678 -0.00006 0.00049 -0.00067 -0.00018 2.10660 A19 2.11544 0.00003 -0.00064 0.00077 0.00013 2.11557 A20 2.11428 -0.00001 0.00010 -0.00015 -0.00005 2.11424 A21 2.09555 0.00004 -0.00009 0.00026 0.00018 2.09573 A22 2.07335 -0.00003 -0.00002 -0.00011 -0.00013 2.07322 A23 2.09718 0.00003 -0.00012 0.00024 0.00012 2.09730 A24 2.06983 -0.00002 -0.00008 0.00002 -0.00006 2.06977 A25 2.11617 -0.00001 0.00020 -0.00026 -0.00006 2.11611 A26 2.24321 0.00011 0.00009 0.00026 0.00035 2.24356 A27 2.10398 -0.00009 -0.00007 -0.00019 -0.00026 2.10372 A28 1.93599 -0.00003 -0.00003 -0.00007 -0.00009 1.93590 A29 1.82680 -0.00007 0.00024 -0.00045 -0.00020 1.82660 A30 2.23219 0.00002 0.00109 -0.00112 -0.00004 2.23215 A31 2.22413 0.00005 -0.00136 0.00163 0.00027 2.22440 A32 1.89991 0.00002 -0.00022 0.00037 0.00016 1.90007 A33 2.33460 -0.00010 0.00158 -0.00184 -0.00028 2.33432 A34 2.04867 0.00008 -0.00134 0.00147 0.00012 2.04879 A35 1.91387 0.00010 -0.00030 0.00031 0.00004 1.91391 A36 1.84820 -0.00002 0.00022 -0.00016 0.00009 1.84829 A37 2.10534 0.00001 -0.00056 0.00059 0.00004 2.10537 A38 2.10128 -0.00009 0.00033 -0.00062 -0.00029 2.10099 A39 2.07657 0.00009 0.00023 0.00003 0.00026 2.07682 A40 2.09937 -0.00001 -0.00027 0.00021 -0.00005 2.09932 A41 2.08341 0.00002 -0.00008 0.00017 0.00009 2.08350 A42 2.10040 -0.00001 0.00035 -0.00038 -0.00003 2.10037 A43 2.10104 -0.00003 0.00005 -0.00015 -0.00009 2.10095 A44 2.08635 -0.00001 0.00002 -0.00009 -0.00006 2.08629 A45 2.09579 0.00004 -0.00008 0.00024 0.00016 2.09595 A46 2.08846 0.00002 0.00015 -0.00006 0.00009 2.08855 A47 2.09792 -0.00001 -0.00009 0.00006 -0.00003 2.09789 A48 2.09680 -0.00001 -0.00006 -0.00000 -0.00006 2.09674 A49 2.09827 -0.00003 -0.00010 0.00005 -0.00005 2.09821 A50 2.09682 0.00003 0.00002 0.00008 0.00010 2.09692 A51 2.08810 -0.00000 0.00008 -0.00012 -0.00005 2.08805 A52 2.10266 -0.00004 -0.00007 -0.00008 -0.00014 2.10252 A53 2.09214 -0.00004 -0.00019 -0.00001 -0.00020 2.09194 A54 2.08838 0.00008 0.00023 0.00010 0.00034 2.08872 D1 3.13983 0.00002 0.00061 0.00428 0.00489 -3.13847 D2 -1.07013 0.00004 0.00074 0.00425 0.00499 -1.06514 D3 1.06659 0.00002 0.00049 0.00435 0.00484 1.07143 D4 -0.00192 0.00004 0.00053 0.00756 0.00809 0.00617 D5 3.13981 0.00004 0.00051 0.00743 0.00795 -3.13542 D6 3.14136 0.00000 0.00007 0.00003 0.00011 3.14146 D7 0.00015 0.00001 -0.00002 0.00029 0.00027 0.00042 D8 -0.00038 0.00001 0.00009 0.00016 0.00025 -0.00013 D9 -3.14159 0.00001 -0.00000 0.00041 0.00041 -3.14117 D10 -3.14156 -0.00000 -0.00001 -0.00014 -0.00014 3.14148 D11 0.00040 0.00000 -0.00003 0.00005 0.00001 0.00042 D12 0.00016 -0.00001 -0.00002 -0.00025 -0.00028 -0.00011 D13 -3.14106 -0.00000 -0.00005 -0.00007 -0.00012 -3.14118 D14 0.00024 -0.00000 -0.00007 0.00004 -0.00003 0.00021 D15 -3.14115 0.00000 -0.00011 0.00015 0.00003 -3.14111 D16 3.14146 -0.00000 0.00002 -0.00021 -0.00019 3.14126 D17 0.00007 -0.00000 -0.00002 -0.00010 -0.00013 -0.00006 D18 0.00011 -0.00000 -0.00001 -0.00014 -0.00016 -0.00004 D19 3.14134 0.00000 0.00008 -0.00003 0.00005 3.14140 D20 3.14150 -0.00001 0.00003 -0.00025 -0.00022 3.14128 D21 -0.00045 -0.00000 0.00012 -0.00013 -0.00001 -0.00047 D22 -0.00033 0.00000 0.00008 0.00005 0.00013 -0.00020 D23 3.14014 0.00000 0.00011 -0.00011 -0.00001 3.14013 D24 -3.14156 -0.00000 -0.00001 -0.00007 -0.00008 3.14154 D25 -0.00110 -0.00000 0.00002 -0.00023 -0.00021 -0.00131 D26 3.12276 -0.00001 0.00255 -0.00527 -0.00271 3.12005 D27 -0.01809 -0.00001 0.00148 -0.00378 -0.00230 -0.02039 D28 -0.01921 -0.00001 0.00265 -0.00515 -0.00250 -0.02170 D29 3.12313 -0.00000 0.00157 -0.00366 -0.00209 3.12104 D30 0.00020 0.00000 -0.00006 0.00015 0.00009 0.00028 D31 3.14141 -0.00000 -0.00004 -0.00004 -0.00008 3.14133 D32 -3.14028 0.00000 -0.00009 0.00031 0.00022 -3.14007 D33 0.00093 0.00000 -0.00007 0.00012 0.00006 0.00098 D34 -3.13983 -0.00003 -0.00076 -0.00032 -0.00109 -3.14092 D35 -0.00971 0.00005 -0.00252 0.00466 0.00215 -0.00756 D36 0.00108 -0.00003 0.00023 -0.00170 -0.00147 -0.00039 D37 3.13120 0.00004 -0.00153 0.00328 0.00178 3.13297 D38 3.14051 0.00001 0.00038 -0.00025 0.00012 3.14063 D39 -0.00046 0.00002 -0.00052 0.00100 0.00047 0.00001 D40 -0.00126 0.00004 0.00017 0.00170 0.00188 0.00062 D41 3.13874 0.00002 0.00057 -0.00041 0.00018 3.13893 D42 -3.13145 -0.00004 0.00188 -0.00322 -0.00134 -3.13279 D43 0.00855 -0.00006 0.00228 -0.00534 -0.00304 0.00552 D44 0.00105 -0.00003 -0.00050 -0.00119 -0.00170 -0.00065 D45 -3.13925 -0.00001 -0.00091 0.00054 -0.00032 -3.13957 D46 -3.08772 -0.00004 -0.01215 0.00235 -0.00980 -3.09752 D47 0.05311 -0.00004 -0.01231 0.00246 -0.00985 0.04326 D48 0.05218 -0.00006 -0.01170 0.00009 -0.01161 0.04057 D49 -3.09018 -0.00006 -0.01186 0.00020 -0.01166 -3.10184 D50 -0.00035 0.00001 0.00064 0.00010 0.00074 0.00039 D51 3.14038 -0.00001 -0.00025 0.00007 -0.00018 3.14020 D52 -0.00036 -0.00001 -0.00001 -0.00031 -0.00032 -0.00069 D53 -0.00046 -0.00001 -0.00010 -0.00003 -0.00013 -0.00059 D54 -3.14120 -0.00001 0.00014 -0.00041 -0.00027 -3.14147 D55 -3.13921 0.00000 0.00055 -0.00067 -0.00013 -3.13933 D56 0.00592 -0.00001 0.00334 -0.00382 -0.00048 0.00545 D57 0.00163 -0.00000 0.00039 -0.00057 -0.00018 0.00145 D58 -3.13642 -0.00001 0.00318 -0.00372 -0.00053 -3.13695 D59 -0.00084 0.00001 -0.00048 0.00076 0.00028 -0.00056 D60 3.14102 0.00002 -0.00004 0.00065 0.00061 -3.14155 D61 3.13990 0.00001 -0.00072 0.00114 0.00042 3.14032 D62 -0.00142 0.00002 -0.00028 0.00104 0.00075 -0.00067 D63 0.00097 -0.00000 0.00077 -0.00088 -0.00011 0.00086 D64 -3.14124 -0.00000 0.00070 -0.00082 -0.00013 -3.14137 D65 -3.14089 -0.00001 0.00033 -0.00078 -0.00045 -3.14134 D66 0.00008 -0.00001 0.00026 -0.00072 -0.00046 -0.00039 D67 0.00021 -0.00001 -0.00048 0.00028 -0.00020 0.00001 D68 3.14038 -0.00001 -0.00075 0.00046 -0.00028 3.14010 D69 -3.14077 -0.00001 -0.00040 0.00022 -0.00018 -3.14095 D70 -0.00059 -0.00001 -0.00068 0.00040 -0.00027 -0.00086 D71 -0.00152 0.00001 -0.00010 0.00045 0.00034 -0.00117 D72 3.13654 0.00001 -0.00290 0.00359 0.00069 3.13724 D73 3.14149 0.00001 0.00017 0.00026 0.00043 -3.14127 D74 -0.00364 0.00001 -0.00263 0.00341 0.00078 -0.00286 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.028541 0.001800 NO RMS Displacement 0.007576 0.001200 NO Predicted change in Energy=-3.680905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392971 0.050556 -0.153023 2 8 0 0.277398 -0.339351 1.207180 3 6 0 1.363793 -0.193388 2.017060 4 6 0 2.600706 0.324666 1.609503 5 6 0 3.643685 0.427881 2.527164 6 6 0 3.485956 0.022817 3.859797 7 6 0 2.239124 -0.494418 4.251008 8 6 0 1.191852 -0.602487 3.347511 9 1 0 0.228330 -1.001888 3.647680 10 1 0 2.081766 -0.819249 5.275342 11 6 0 4.598010 0.138267 4.816817 12 6 0 4.615992 -0.196875 6.204124 13 6 0 5.884811 0.102871 6.616024 14 8 0 6.585588 0.584310 5.561195 15 7 0 5.772963 0.605444 4.428557 16 6 0 6.579401 0.010246 7.898809 17 6 0 7.906319 0.454241 8.028144 18 6 0 8.560778 0.364095 9.254423 19 6 0 7.905550 -0.167258 10.367039 20 6 0 6.586300 -0.611076 10.245959 21 6 0 5.927501 -0.524486 9.022885 22 1 0 4.903282 -0.875899 8.937727 23 1 0 6.069449 -1.027178 11.106355 24 1 0 8.418684 -0.236043 11.322239 25 1 0 9.586801 0.711088 9.340759 26 1 0 8.415448 0.868201 7.164462 27 1 0 3.808572 -0.591099 6.800989 28 1 0 4.600161 0.829713 2.209214 29 1 0 2.760968 0.648657 0.587624 30 1 0 -0.580880 -0.147898 -0.604056 31 1 0 0.625725 1.119242 -0.247737 32 1 0 1.160969 -0.533890 -0.676289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419695 0.000000 3 C 2.389825 1.362888 0.000000 4 C 2.838261 2.449600 1.401583 0.000000 5 C 4.230002 3.696334 2.417455 1.393040 0.000000 6 C 5.066562 4.178802 2.818865 2.436925 1.401736 7 C 4.806326 3.624542 2.418129 2.789119 2.407293 8 C 3.649440 2.342324 1.402507 2.421808 2.783184 9 H 3.947162 2.529309 2.145197 3.397364 3.868390 10 H 5.751151 4.476158 3.394642 3.875076 3.398147 11 C 6.510711 5.650247 4.290547 3.782966 2.497423 12 C 7.635997 6.619151 5.301728 5.044198 3.854314 13 C 8.716825 7.803476 6.455838 5.991643 4.674083 14 O 8.443085 7.720353 6.358683 5.618057 4.229019 15 N 7.088236 6.439809 5.088637 4.253130 2.860183 16 C 10.154090 9.198661 7.863778 7.448775 6.135749 17 C 11.115074 10.264297 8.908266 8.328582 6.959276 18 C 12.462400 11.570106 10.221879 9.693752 8.332940 19 C 12.928959 11.921465 10.607423 10.250746 8.943228 20 C 12.121629 11.026133 9.755195 9.557664 8.325755 21 C 10.731215 9.645890 8.367714 8.169875 6.951058 22 H 10.190337 9.024857 7.803169 7.774708 6.661962 23 H 12.655334 11.489762 10.269064 10.200483 9.033495 24 H 14.006278 12.984823 11.677314 11.335806 10.029693 25 H 13.232336 12.406592 11.048643 10.427232 9.045768 26 H 10.889182 10.157522 8.794803 8.060039 6.668444 27 H 7.774080 6.619914 5.387123 5.408243 4.396713 28 H 4.887504 4.588797 3.399667 2.147684 1.085084 29 H 2.552194 2.743744 2.168969 1.083924 2.142370 30 H 1.091421 2.013423 3.264057 3.904568 5.289897 31 H 1.097832 2.089404 2.719752 2.825110 4.157661 32 H 1.097819 2.089496 2.722353 2.834573 4.165452 6 7 8 9 10 6 C 0.000000 7 C 1.405407 0.000000 8 C 2.432356 1.387360 0.000000 9 H 3.421570 2.159821 1.085356 0.000000 10 H 2.164392 1.086065 2.134354 2.473433 0.000000 11 C 1.471693 2.506945 3.782789 4.664863 2.731038 12 C 2.611727 3.090744 4.477667 5.141501 2.769889 13 C 3.654819 4.386466 5.762341 6.482849 4.136530 14 O 3.580188 4.666046 5.949897 6.825855 4.726108 15 N 2.427620 3.705298 4.859458 5.825482 4.046199 16 C 5.087551 5.692024 7.079227 7.709256 5.272510 17 C 6.091047 6.876323 8.252823 8.958812 6.566972 18 C 7.414330 8.107683 9.493523 10.135639 7.694867 19 C 7.868490 8.343935 9.723011 10.236508 7.763177 20 C 7.127203 7.406145 8.757211 9.171358 6.711273 21 C 5.737435 6.031238 7.392045 7.848649 5.377791 22 H 5.348072 5.404498 6.715653 7.060854 4.623551 23 H 7.764633 7.870896 9.174474 9.473708 7.067217 24 H 8.949126 9.394467 10.768365 11.250212 8.778474 25 H 8.230126 9.019266 10.398062 11.087219 8.671510 26 H 5.994613 6.963614 8.301349 9.104609 6.821422 27 H 3.021851 2.995816 4.332882 4.788553 2.315493 28 H 2.148710 3.390684 3.868267 4.953469 4.296804 29 H 3.409457 3.872896 3.412399 4.301453 4.958908 30 H 6.041050 5.625313 4.354780 4.411505 6.489046 31 H 5.123954 5.044370 4.026246 4.453245 6.031767 32 H 5.127530 5.044029 4.024502 4.448094 6.029196 11 12 13 14 15 11 C 0.000000 12 C 1.427328 0.000000 13 C 2.212296 1.367264 0.000000 14 O 2.168759 2.214253 1.354820 0.000000 15 N 1.322692 2.266040 2.247243 1.394157 0.000000 16 C 3.666193 2.601890 1.461702 2.407079 3.612098 17 C 4.621403 3.818017 2.490791 2.801266 4.187016 18 C 5.953728 5.018002 3.766987 4.194020 5.578454 19 C 6.468240 5.305839 4.269247 5.040168 6.356931 20 C 5.830128 4.515540 3.765399 4.834869 5.998633 21 C 4.460694 3.126147 2.487645 3.694023 4.733759 22 H 4.254835 2.831288 2.704014 4.045161 4.825281 23 H 6.563663 5.180135 4.634023 5.797594 6.880868 24 H 7.553685 6.376291 5.355729 6.101053 7.431742 25 H 6.758861 5.947421 4.636684 4.827884 6.219828 26 H 4.540603 4.061096 2.700119 2.449378 3.812735 27 H 2.256574 1.078697 2.196947 3.260444 3.304388 28 H 2.697720 4.124735 4.647429 3.903577 2.520167 29 H 4.639106 5.975041 6.811599 6.274413 4.881265 30 H 7.502577 8.565115 9.695236 9.481809 8.140395 31 H 6.510843 7.699410 8.706447 8.339653 6.973218 32 H 6.514542 7.706546 8.711944 8.341646 6.973379 16 17 18 19 20 16 C 0.000000 17 C 1.405194 0.000000 18 C 2.426676 1.392911 0.000000 19 C 2.807550 2.420060 1.396273 0.000000 20 C 2.428004 2.792141 2.415091 1.397159 0.000000 21 C 1.405155 2.421392 2.788788 2.418065 1.391914 22 H 2.161939 3.408056 3.874940 3.399811 2.148057 23 H 3.409494 3.878669 3.401767 2.158081 1.086535 24 H 3.894033 3.404419 2.157827 1.086482 2.157929 25 H 3.408057 2.147777 1.086545 2.156699 3.401545 26 H 2.155556 1.084676 2.154803 3.404214 3.876811 27 H 3.040447 4.403428 5.432790 5.448081 4.425380 28 H 6.079507 6.703105 8.095570 8.858310 8.402969 29 H 8.272933 9.048413 10.432266 11.080136 10.464393 30 H 11.117254 12.120644 13.454429 13.870284 13.011757 31 H 10.150978 11.042622 12.402676 12.935394 12.191805 32 H 10.158139 11.056370 12.417028 12.945226 12.195723 21 22 23 24 25 21 C 0.000000 22 H 1.086170 0.000000 23 H 2.147951 2.466936 0.000000 24 H 3.402385 4.295737 2.488254 0.000000 25 H 3.875328 4.961483 4.302402 2.487532 0.000000 26 H 3.403410 4.303680 4.963335 4.301915 2.476493 27 H 3.071013 2.417675 4.882408 6.466908 6.444692 28 H 7.072609 6.947941 9.206843 9.938016 8.702849 29 H 9.086079 8.754314 11.153393 12.166528 11.100147 30 H 11.626643 11.029580 13.495693 14.941098 14.248471 31 H 10.805328 10.327190 12.773279 14.015397 13.130375 32 H 10.807122 10.322363 12.773691 14.025969 13.148607 26 27 28 29 30 26 H 0.000000 27 H 4.846131 0.000000 28 H 6.253990 4.871315 0.000000 29 H 8.676183 6.421867 2.458651 0.000000 30 H 11.929638 8.619652 5.976068 3.636282 0.000000 31 H 10.755627 7.920879 4.681515 2.340629 1.785638 32 H 10.773612 7.932386 4.691863 2.357093 1.785565 31 32 31 H 0.000000 32 H 1.789689 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736325 0.211808 0.011240 2 8 0 -5.749496 -0.808827 0.013701 3 6 0 -4.437294 -0.440651 0.007631 4 6 0 -3.978769 0.883807 0.006139 5 6 0 -2.609864 1.141920 -0.000101 6 6 0 -1.671001 0.101067 -0.005220 7 6 0 -2.148479 -1.220742 -0.003838 8 6 0 -3.509044 -1.492009 0.002649 9 1 0 -3.879703 -2.512111 0.003485 10 1 0 -1.449484 -2.051956 -0.009061 11 6 0 -0.228115 0.390751 -0.012035 12 6 0 0.863708 -0.528408 0.006224 13 6 0 1.980339 0.260446 -0.009768 14 8 0 1.598290 1.560038 -0.034974 15 7 0 0.206417 1.639786 -0.036670 16 6 0 3.415143 -0.018556 -0.001581 17 6 0 4.348472 1.031440 0.029656 18 6 0 5.714101 0.757267 0.038944 19 6 0 6.169424 -0.562514 0.018011 20 6 0 5.247333 -1.611710 -0.013447 21 6 0 3.881469 -1.343887 -0.023905 22 1 0 3.172451 -2.166226 -0.052515 23 1 0 5.593055 -2.641620 -0.031297 24 1 0 7.235273 -0.773118 0.025534 25 1 0 6.425140 1.578495 0.063210 26 1 0 3.995344 2.056875 0.047124 27 1 0 0.822220 -1.605927 0.034847 28 1 0 -2.257472 2.168188 -0.000789 29 1 0 -4.674037 1.715358 0.010283 30 1 0 -7.698440 -0.303413 0.020301 31 1 0 -6.658238 0.850301 0.900883 32 1 0 -6.667970 0.836780 -0.888729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726370 0.1266371 0.1182883 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6523185711 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000065 -0.000001 0.000003 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683465681 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007772 0.000075315 0.000049872 2 8 -0.000005877 -0.000021898 -0.000013155 3 6 -0.000018967 -0.000051336 -0.000016034 4 6 0.000021878 -0.000023016 0.000000446 5 6 -0.000015078 0.000023054 -0.000046975 6 6 0.000012554 0.000014777 0.000044297 7 6 0.000010948 0.000032632 -0.000003464 8 6 0.000003394 0.000015928 0.000006580 9 1 -0.000005435 -0.000008637 -0.000002426 10 1 -0.000009483 -0.000013519 0.000008709 11 6 -0.000066146 0.000036049 -0.000136716 12 6 0.000016884 -0.000038200 0.000204837 13 6 -0.000014639 0.000157244 -0.000095042 14 8 -0.000070760 -0.000077460 -0.000030426 15 7 0.000082214 0.000002459 -0.000008692 16 6 0.000058553 -0.000007194 0.000117437 17 6 -0.000033475 -0.000026826 -0.000029835 18 6 0.000043307 0.000018008 0.000010247 19 6 -0.000039779 -0.000013879 -0.000003812 20 6 0.000050444 -0.000009623 0.000042539 21 6 -0.000048043 -0.000022511 -0.000015133 22 1 -0.000005182 0.000038594 -0.000008960 23 1 -0.000002507 -0.000000305 -0.000000242 24 1 0.000000626 0.000002310 0.000003287 25 1 -0.000004614 0.000002728 -0.000001408 26 1 0.000013020 -0.000003183 -0.000008199 27 1 0.000022164 -0.000082513 -0.000039423 28 1 0.000000429 -0.000000401 0.000006092 29 1 0.000004934 -0.000023457 -0.000022139 30 1 -0.000004383 0.000003087 0.000001378 31 1 -0.000049183 -0.000002698 -0.000042598 32 1 0.000059972 0.000004470 0.000028959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204837 RMS 0.000044886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158489 RMS 0.000028394 Search for a local minimum. Step number 9 out of a maximum of 172 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 5 6 7 8 9 DE= -2.13D-06 DEPred=-3.68D-06 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 3.3558D+00 8.0767D-02 Trust test= 5.78D-01 RLast= 2.69D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00083 0.00240 0.00369 0.00830 0.01142 Eigenvalues --- 0.01277 0.01287 0.01343 0.01515 0.01598 Eigenvalues --- 0.01746 0.01757 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01770 0.01797 Eigenvalues --- 0.02224 0.04695 0.09624 0.10264 0.15035 Eigenvalues --- 0.15617 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16021 Eigenvalues --- 0.16232 0.16436 0.18970 0.21841 0.22005 Eigenvalues --- 0.22016 0.22724 0.23043 0.23555 0.24033 Eigenvalues --- 0.24631 0.25001 0.25153 0.25255 0.25765 Eigenvalues --- 0.28245 0.29920 0.31504 0.32481 0.34558 Eigenvalues --- 0.34732 0.34801 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.34848 0.34979 0.35423 0.37408 0.38239 Eigenvalues --- 0.38266 0.38665 0.38684 0.39863 0.41309 Eigenvalues --- 0.41616 0.41717 0.41784 0.41790 0.41790 Eigenvalues --- 0.41790 0.41898 0.46113 0.49056 0.50795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.41950740D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46358 1.03035 -0.35937 -0.07819 -0.03318 RFO-DIIS coefs: -0.02319 Iteration 1 RMS(Cart)= 0.01570328 RMS(Int)= 0.00008308 Iteration 2 RMS(Cart)= 0.00012337 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68284 -0.00001 0.00001 0.00006 0.00007 2.68291 R2 2.06249 0.00000 -0.00003 0.00005 0.00001 2.06250 R3 2.07460 -0.00001 -0.00005 0.00005 0.00000 2.07460 R4 2.07458 0.00003 -0.00003 0.00005 0.00002 2.07460 R5 2.57549 -0.00002 0.00029 -0.00021 0.00008 2.57556 R6 2.64861 0.00001 -0.00013 0.00018 0.00005 2.64866 R7 2.65035 0.00000 0.00000 0.00005 0.00005 2.65041 R8 2.63246 -0.00000 -0.00002 -0.00002 -0.00004 2.63242 R9 2.04832 0.00001 -0.00003 0.00005 0.00002 2.04834 R10 2.64890 0.00004 -0.00014 0.00015 0.00000 2.64890 R11 2.05051 -0.00000 -0.00003 0.00004 0.00001 2.05052 R12 2.65583 0.00000 0.00008 -0.00014 -0.00006 2.65578 R13 2.78110 -0.00000 0.00087 -0.00112 -0.00025 2.78085 R14 2.62173 0.00001 -0.00006 0.00001 -0.00005 2.62168 R15 2.05237 0.00001 -0.00017 0.00020 0.00003 2.05239 R16 2.05103 0.00001 -0.00005 0.00006 0.00000 2.05103 R17 2.69726 0.00016 -0.00069 0.00093 0.00024 2.69750 R18 2.49952 0.00004 0.00070 -0.00081 -0.00011 2.49941 R19 2.58375 -0.00000 0.00035 -0.00049 -0.00014 2.58362 R20 2.03844 -0.00001 -0.00006 0.00002 -0.00004 2.03840 R21 2.56024 -0.00002 0.00042 -0.00045 -0.00003 2.56021 R22 2.76222 0.00011 -0.00111 0.00120 0.00009 2.76230 R23 2.63458 -0.00003 -0.00050 -0.00001 -0.00052 2.63406 R24 2.65543 -0.00001 -0.00005 -0.00003 -0.00008 2.65536 R25 2.65536 0.00001 -0.00017 0.00014 -0.00003 2.65533 R26 2.63222 0.00003 -0.00020 0.00021 0.00001 2.63223 R27 2.04974 0.00001 -0.00006 0.00012 0.00007 2.04981 R28 2.63857 0.00003 -0.00021 0.00027 0.00006 2.63863 R29 2.05327 -0.00000 0.00002 -0.00002 0.00000 2.05327 R30 2.64025 -0.00001 0.00007 -0.00007 0.00000 2.64025 R31 2.05315 0.00000 -0.00005 0.00004 -0.00001 2.05314 R32 2.63034 0.00004 -0.00029 0.00037 0.00008 2.63041 R33 2.05325 0.00000 -0.00002 0.00003 0.00001 2.05326 R34 2.05256 -0.00001 0.00002 -0.00001 0.00001 2.05258 A1 1.84768 -0.00000 -0.00018 0.00029 0.00011 1.84779 A2 1.94687 0.00007 0.00000 0.00010 0.00010 1.94697 A3 1.94701 -0.00006 -0.00015 0.00006 -0.00009 1.94692 A4 1.90766 -0.00004 0.00003 -0.00014 -0.00011 1.90755 A5 1.90756 0.00004 0.00014 -0.00011 0.00004 1.90760 A6 1.90583 -0.00001 0.00015 -0.00021 -0.00006 1.90577 A7 2.06580 -0.00006 0.00014 -0.00010 0.00004 2.06583 A8 2.17762 -0.00003 0.00004 -0.00003 0.00001 2.17764 A9 2.02055 0.00003 0.00002 0.00005 0.00006 2.02061 A10 2.08501 -0.00000 -0.00005 -0.00002 -0.00007 2.08494 A11 2.09045 0.00000 0.00001 -0.00002 -0.00001 2.09044 A12 2.11192 -0.00001 -0.00002 0.00003 0.00000 2.11193 A13 2.08082 0.00001 0.00001 -0.00001 0.00000 2.08082 A14 2.11837 0.00000 0.00013 -0.00010 0.00003 2.11839 A15 2.08792 0.00000 -0.00011 0.00014 0.00003 2.08795 A16 2.07690 -0.00001 -0.00002 -0.00004 -0.00006 2.07684 A17 2.06101 -0.00001 -0.00015 0.00018 0.00002 2.06104 A18 2.10660 0.00001 -0.00027 0.00007 -0.00020 2.10640 A19 2.11557 0.00000 0.00042 -0.00024 0.00018 2.11575 A20 2.11424 0.00000 0.00006 -0.00010 -0.00005 2.11419 A21 2.09573 0.00001 -0.00000 0.00013 0.00013 2.09586 A22 2.07322 -0.00001 -0.00006 -0.00002 -0.00008 2.07314 A23 2.09730 0.00000 0.00001 0.00007 0.00008 2.09738 A24 2.06977 -0.00000 -0.00001 -0.00002 -0.00002 2.06975 A25 2.11611 0.00000 -0.00001 -0.00005 -0.00006 2.11606 A26 2.24356 0.00002 0.00003 0.00010 0.00013 2.24370 A27 2.10372 0.00000 0.00054 -0.00057 -0.00003 2.10369 A28 1.93590 -0.00003 -0.00056 0.00047 -0.00010 1.93580 A29 1.82660 -0.00002 0.00016 -0.00017 -0.00001 1.82659 A30 2.23215 -0.00001 -0.00106 0.00035 -0.00071 2.23144 A31 2.22440 0.00003 0.00090 -0.00015 0.00075 2.22514 A32 1.90007 -0.00001 0.00037 -0.00050 -0.00015 1.89993 A33 2.33432 -0.00004 0.00072 -0.00063 0.00008 2.33440 A34 2.04879 0.00005 -0.00106 0.00113 0.00007 2.04886 A35 1.91391 0.00007 -0.00083 0.00108 0.00023 1.91414 A36 1.84829 -0.00002 0.00094 -0.00088 0.00003 1.84832 A37 2.10537 0.00000 0.00013 0.00002 0.00015 2.10552 A38 2.10099 -0.00002 0.00022 -0.00029 -0.00007 2.10092 A39 2.07682 0.00002 -0.00035 0.00027 -0.00008 2.07674 A40 2.09932 -0.00000 0.00019 -0.00010 0.00009 2.09941 A41 2.08350 0.00001 0.00004 0.00007 0.00010 2.08360 A42 2.10037 -0.00000 -0.00023 0.00004 -0.00019 2.10017 A43 2.10095 -0.00001 0.00015 -0.00014 0.00001 2.10095 A44 2.08629 0.00000 -0.00024 0.00009 -0.00015 2.08614 A45 2.09595 0.00001 0.00010 0.00005 0.00014 2.09609 A46 2.08855 0.00001 -0.00034 0.00025 -0.00009 2.08846 A47 2.09789 -0.00001 0.00019 -0.00012 0.00007 2.09796 A48 2.09674 -0.00001 0.00015 -0.00013 0.00002 2.09676 A49 2.09821 -0.00001 0.00016 -0.00013 0.00003 2.09824 A50 2.09692 0.00001 0.00006 0.00003 0.00009 2.09701 A51 2.08805 0.00000 -0.00022 0.00010 -0.00012 2.08793 A52 2.10252 -0.00001 0.00019 -0.00015 0.00004 2.10256 A53 2.09194 -0.00001 0.00068 -0.00051 0.00016 2.09211 A54 2.08872 0.00002 -0.00085 0.00066 -0.00020 2.08852 D1 -3.13847 -0.00005 -0.00386 -0.00042 -0.00428 3.14044 D2 -1.06514 -0.00007 -0.00394 -0.00035 -0.00428 -1.06942 D3 1.07143 -0.00007 -0.00385 -0.00050 -0.00435 1.06708 D4 0.00617 -0.00010 -0.00567 -0.00080 -0.00647 -0.00030 D5 -3.13542 -0.00010 -0.00547 -0.00125 -0.00672 3.14104 D6 3.14146 -0.00001 -0.00006 -0.00027 -0.00033 3.14113 D7 0.00042 -0.00002 -0.00007 -0.00026 -0.00033 0.00009 D8 -0.00013 -0.00001 -0.00028 0.00020 -0.00008 -0.00021 D9 -3.14117 -0.00001 -0.00028 0.00021 -0.00007 -3.14125 D10 3.14148 0.00002 0.00005 0.00028 0.00032 -3.14138 D11 0.00042 0.00001 0.00005 0.00030 0.00035 0.00076 D12 -0.00011 0.00001 0.00024 -0.00015 0.00009 -0.00002 D13 -3.14118 0.00001 0.00024 -0.00013 0.00012 -3.14106 D14 0.00021 0.00000 0.00003 0.00004 0.00006 0.00027 D15 -3.14111 -0.00000 0.00009 -0.00003 0.00006 -3.14105 D16 3.14126 0.00001 0.00003 0.00003 0.00006 3.14132 D17 -0.00006 0.00001 0.00010 -0.00005 0.00005 -0.00000 D18 -0.00004 0.00000 0.00026 -0.00031 -0.00005 -0.00010 D19 3.14140 -0.00000 -0.00020 0.00005 -0.00015 3.14125 D20 3.14128 0.00000 0.00019 -0.00024 -0.00005 3.14122 D21 -0.00047 -0.00000 -0.00027 0.00012 -0.00015 -0.00061 D22 -0.00020 0.00000 -0.00030 0.00037 0.00007 -0.00014 D23 3.14013 -0.00001 -0.00043 0.00011 -0.00032 3.13981 D24 3.14154 0.00001 0.00016 -0.00000 0.00016 -3.14148 D25 -0.00131 -0.00000 0.00003 -0.00026 -0.00023 -0.00153 D26 3.12005 0.00001 -0.00226 -0.00159 -0.00385 3.11620 D27 -0.02039 -0.00001 -0.00319 -0.00106 -0.00425 -0.02464 D28 -0.02170 0.00000 -0.00273 -0.00121 -0.00395 -0.02565 D29 3.12104 -0.00001 -0.00366 -0.00069 -0.00435 3.11670 D30 0.00028 -0.00001 0.00005 -0.00014 -0.00009 0.00020 D31 3.14133 -0.00000 0.00005 -0.00016 -0.00011 3.14122 D32 -3.14007 0.00000 0.00018 0.00012 0.00029 -3.13977 D33 0.00098 0.00001 0.00018 0.00009 0.00027 0.00125 D34 -3.14092 0.00002 0.00102 -0.00114 -0.00012 -3.14104 D35 -0.00756 0.00003 0.00077 0.00252 0.00328 -0.00427 D36 -0.00039 0.00003 0.00187 -0.00163 0.00025 -0.00014 D37 3.13297 0.00005 0.00162 0.00204 0.00365 3.13663 D38 3.14063 0.00000 -0.00042 0.00058 0.00016 3.14079 D39 0.00001 -0.00001 -0.00120 0.00102 -0.00018 -0.00017 D40 0.00062 -0.00004 -0.00177 0.00156 -0.00021 0.00041 D41 3.13893 -0.00000 -0.00132 0.00237 0.00106 3.13998 D42 -3.13279 -0.00005 -0.00150 -0.00209 -0.00359 -3.13638 D43 0.00552 -0.00002 -0.00105 -0.00128 -0.00233 0.00319 D44 -0.00065 0.00004 0.00114 -0.00102 0.00011 -0.00054 D45 -3.13957 0.00001 0.00074 -0.00168 -0.00092 -3.14049 D46 -3.09752 -0.00006 -0.02391 0.00032 -0.02360 -3.12112 D47 0.04326 -0.00005 -0.02275 -0.00036 -0.02312 0.02014 D48 0.04057 -0.00002 -0.02343 0.00118 -0.02225 0.01832 D49 -3.10184 -0.00002 -0.02227 0.00050 -0.02177 -3.12361 D50 0.00039 -0.00002 0.00006 -0.00002 0.00004 0.00044 D51 3.14020 0.00000 0.00215 -0.00142 0.00074 3.14093 D52 -0.00069 -0.00000 0.00119 -0.00079 0.00040 -0.00029 D53 -0.00059 -0.00000 0.00100 -0.00074 0.00026 -0.00033 D54 -3.14147 -0.00000 0.00004 -0.00012 -0.00008 -3.14155 D55 -3.13933 -0.00001 -0.00217 0.00091 -0.00126 -3.14059 D56 0.00545 -0.00002 -0.00404 0.00109 -0.00296 0.00249 D57 0.00145 -0.00000 -0.00102 0.00024 -0.00078 0.00067 D58 -3.13695 -0.00002 -0.00289 0.00042 -0.00248 -3.13943 D59 -0.00056 0.00000 -0.00024 0.00062 0.00038 -0.00018 D60 -3.14155 0.00000 -0.00078 0.00107 0.00029 -3.14126 D61 3.14032 0.00001 0.00074 -0.00001 0.00072 3.14104 D62 -0.00067 0.00001 0.00019 0.00044 0.00063 -0.00004 D63 0.00086 -0.00000 -0.00052 0.00002 -0.00051 0.00035 D64 -3.14137 0.00000 -0.00062 0.00034 -0.00028 3.14153 D65 -3.14134 -0.00000 0.00002 -0.00044 -0.00041 3.14143 D66 -0.00039 0.00000 -0.00008 -0.00011 -0.00019 -0.00058 D67 0.00001 -0.00000 0.00050 -0.00052 -0.00002 -0.00001 D68 3.14010 0.00001 0.00059 -0.00003 0.00056 3.14066 D69 -3.14095 -0.00000 0.00060 -0.00084 -0.00024 -3.14119 D70 -0.00086 0.00000 0.00069 -0.00035 0.00034 -0.00052 D71 -0.00117 0.00000 0.00027 0.00039 0.00067 -0.00050 D72 3.13724 0.00002 0.00215 0.00021 0.00236 3.13960 D73 -3.14127 -0.00000 0.00019 -0.00010 0.00009 -3.14118 D74 -0.00286 0.00001 0.00207 -0.00028 0.00179 -0.00107 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.069721 0.001800 NO RMS Displacement 0.015710 0.001200 NO Predicted change in Energy=-4.739457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391627 0.055330 -0.152054 2 8 0 0.281512 -0.351452 1.203691 3 6 0 1.366480 -0.201548 2.014830 4 6 0 2.599184 0.329304 1.610916 5 6 0 3.640874 0.435778 2.529636 6 6 0 3.486073 0.021388 3.859744 7 6 0 2.243522 -0.508624 4.247347 8 6 0 1.197580 -0.620088 3.342762 9 1 0 0.237378 -1.029456 3.640137 10 1 0 2.088514 -0.841235 5.269557 11 6 0 4.596885 0.140390 4.817571 12 6 0 4.616358 -0.198863 6.203991 13 6 0 5.883237 0.106922 6.617179 14 8 0 6.581467 0.595289 5.563867 15 7 0 5.769339 0.615171 4.431188 16 6 0 6.578412 0.013436 7.899637 17 6 0 7.911833 0.438842 8.024033 18 6 0 8.567016 0.347168 9.249817 19 6 0 7.906172 -0.167754 10.366868 20 6 0 6.580350 -0.592921 10.250760 21 6 0 5.920622 -0.504110 9.028298 22 1 0 4.890501 -0.839004 8.947814 23 1 0 6.058769 -0.995700 11.114639 24 1 0 8.419916 -0.238047 11.321622 25 1 0 9.598042 0.680026 9.332123 26 1 0 8.425740 0.839451 7.156848 27 1 0 3.811436 -0.602203 6.798093 28 1 0 4.594070 0.847565 2.214570 29 1 0 2.757127 0.660738 0.591056 30 1 0 -0.578538 -0.153874 -0.606180 31 1 0 0.607036 1.128631 -0.234863 32 1 0 1.169441 -0.510741 -0.681013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419733 0.000000 3 C 2.389918 1.362928 0.000000 4 C 2.838386 2.449666 1.401609 0.000000 5 C 4.230107 3.696373 2.417452 1.393019 0.000000 6 C 5.066682 4.178856 2.818880 2.436926 1.401738 7 C 4.806484 3.624642 2.418188 2.789155 2.407285 8 C 3.649587 2.342428 1.402536 2.421803 2.783113 9 H 3.947311 2.529408 2.145211 3.397366 3.868322 10 H 5.751271 4.476205 3.394670 3.875125 3.398199 11 C 6.510653 5.650176 4.290431 3.782742 2.497170 12 C 7.636247 6.619454 5.301961 5.044233 3.854248 13 C 8.716821 7.803544 6.455840 5.991422 4.673794 14 O 8.442597 7.719902 6.358200 5.617397 4.228368 15 N 7.087969 6.439514 5.088318 4.252709 2.859798 16 C 10.154201 9.198901 7.863931 7.448626 6.135504 17 C 11.115259 10.264669 8.908550 8.328523 6.959131 18 C 12.462638 11.570557 10.222223 9.693717 8.332801 19 C 12.929264 11.921954 10.607792 10.250750 8.943110 20 C 12.121842 11.026473 9.755417 9.557566 8.325533 21 C 10.731339 9.646105 8.367825 8.169706 6.950774 22 H 10.190550 9.025072 7.803291 7.774648 6.661805 23 H 12.655415 11.489936 10.269117 10.200250 9.033140 24 H 14.006596 12.985338 11.677700 11.335811 10.029572 25 H 13.232458 12.406977 11.048917 10.427083 9.045515 26 H 10.889530 10.158089 8.795293 8.060171 6.668507 27 H 7.773802 6.619711 5.386831 5.407778 4.396161 28 H 4.887646 4.588865 3.399687 2.147688 1.085089 29 H 2.552317 2.743815 2.169001 1.083932 2.142360 30 H 1.091429 2.013543 3.264209 3.904727 5.290035 31 H 1.097832 2.089510 2.721626 2.830986 4.162532 32 H 1.097829 2.089474 2.720661 2.828919 4.160787 6 7 8 9 10 6 C 0.000000 7 C 1.405376 0.000000 8 C 2.432276 1.387334 0.000000 9 H 3.421480 2.159765 1.085358 0.000000 10 H 2.164455 1.086080 2.134294 2.473286 0.000000 11 C 1.471563 2.506929 3.782680 4.664783 2.731265 12 C 2.611810 3.091077 4.477958 5.141858 2.770524 13 C 3.654745 4.386631 5.762443 6.483045 4.137030 14 O 3.579785 4.665792 5.949513 6.825541 4.726188 15 N 2.427432 3.705144 4.859168 5.825217 4.046288 16 C 5.087569 5.692366 7.079535 7.709713 5.273231 17 C 6.091217 6.876830 8.253292 8.959448 6.567860 18 C 7.414513 8.108247 9.494076 10.136394 7.695828 19 C 7.868654 8.344479 9.723574 10.237277 7.764103 20 C 7.127202 7.406493 8.757591 9.171924 6.711976 21 C 5.737346 6.031466 7.392287 7.849047 5.378368 22 H 5.348005 5.404631 6.715818 7.061109 4.623928 23 H 7.764453 7.871025 9.174656 9.474065 7.067656 24 H 8.949287 9.395021 10.768951 11.251021 8.779406 25 H 8.230243 9.019800 10.398582 11.087969 8.672467 26 H 5.995034 6.964360 8.302036 9.105457 6.822536 27 H 3.021361 2.995566 4.332653 4.788437 2.315603 28 H 2.148679 3.390650 3.868200 4.953405 4.296836 29 H 3.409465 3.872940 3.412417 4.301487 4.958966 30 H 6.041213 5.625531 4.355007 4.411754 6.489216 31 H 5.126466 5.044691 4.025687 4.450799 6.031069 32 H 5.125273 5.044045 4.025359 4.450859 6.030192 11 12 13 14 15 11 C 0.000000 12 C 1.427456 0.000000 13 C 2.212332 1.367191 0.000000 14 O 2.168515 2.214067 1.354804 0.000000 15 N 1.322632 2.266020 2.247187 1.393883 0.000000 16 C 3.666292 2.601911 1.461747 2.407153 3.612039 17 C 4.621618 3.818295 2.490905 2.801208 4.186873 18 C 5.953948 5.018257 3.767117 4.194067 5.578352 19 C 6.468464 5.305977 4.269411 5.040426 6.356990 20 C 5.830216 4.515405 3.765455 4.835164 5.998720 21 C 4.460704 3.125859 2.487620 3.694277 4.733825 22 H 4.254918 2.830813 2.704101 4.045697 4.825650 23 H 6.563602 5.179764 4.633975 5.797890 6.880930 24 H 7.553903 6.376420 5.355887 6.101319 7.431798 25 H 6.758990 5.947674 4.636716 4.827697 6.219513 26 H 4.541038 4.061702 2.700400 2.449192 3.812609 27 H 2.256290 1.078676 2.197260 3.260426 3.304183 28 H 2.697354 4.124438 4.646878 3.902714 2.519654 29 H 4.638847 5.975006 6.811273 6.273652 4.880790 30 H 7.502578 8.565477 9.695333 9.481372 8.140150 31 H 6.513264 7.700373 8.708196 8.342875 6.977467 32 H 6.511972 7.705958 8.710052 8.337378 6.968597 16 17 18 19 20 16 C 0.000000 17 C 1.405154 0.000000 18 C 2.426708 1.392917 0.000000 19 C 2.807669 2.420096 1.396303 0.000000 20 C 2.428055 2.792077 2.415056 1.397159 0.000000 21 C 1.405140 2.421287 2.788754 2.418122 1.391955 22 H 2.162030 3.408036 3.874916 3.399789 2.147979 23 H 3.409490 3.878609 3.401788 2.158138 1.086538 24 H 3.894145 3.404471 2.157891 1.086476 2.157935 25 H 3.408009 2.147689 1.086546 2.156814 3.401581 26 H 2.155611 1.084711 2.154721 3.404209 3.876783 27 H 3.041146 4.404539 5.433949 5.449015 4.425819 28 H 6.078928 6.702571 8.095023 8.857813 8.402419 29 H 8.272640 9.048170 10.432032 11.079962 10.464156 30 H 11.117502 12.120986 13.454846 13.870771 13.012132 31 H 10.152393 11.047408 12.406899 12.936565 12.189853 32 H 10.156736 11.051669 12.412958 12.944376 12.197883 21 22 23 24 25 21 C 0.000000 22 H 1.086177 0.000000 23 H 2.147920 2.466684 0.000000 24 H 3.402439 4.295682 2.488352 0.000000 25 H 3.875294 4.961460 4.302543 2.487759 0.000000 26 H 3.403395 4.303799 4.963310 4.301905 2.476193 27 H 3.071173 2.416973 4.882408 6.467844 6.445947 28 H 7.072033 6.947587 9.206204 9.937507 8.702147 29 H 9.085793 8.754194 11.153045 12.166349 11.099763 30 H 11.626905 11.029896 13.495929 14.941611 14.248791 31 H 10.803065 10.321881 12.768922 14.016464 13.136463 32 H 10.809464 10.328038 12.778033 14.025228 13.142380 26 27 28 29 30 26 H 0.000000 27 H 4.847564 0.000000 28 H 6.253628 4.870629 0.000000 29 H 8.676101 6.421363 2.458671 0.000000 30 H 11.930143 8.619521 5.976236 3.636431 0.000000 31 H 10.763510 7.920003 4.687768 2.350310 1.785576 32 H 10.766102 7.932562 4.685882 2.347609 1.785605 31 32 31 H 0.000000 32 H 1.789662 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736351 0.212296 0.019604 2 8 0 -5.749711 -0.808461 0.004124 3 6 0 -4.437391 -0.440517 0.001437 4 6 0 -3.978553 0.883813 0.012554 5 6 0 -2.609607 1.141641 0.009042 6 6 0 -1.670961 0.100682 -0.005786 7 6 0 -2.148680 -1.220962 -0.016998 8 6 0 -3.509286 -1.491948 -0.013378 9 1 0 -3.880128 -2.511947 -0.022367 10 1 0 -1.449939 -2.052319 -0.030282 11 6 0 -0.228199 0.390372 -0.009741 12 6 0 0.863833 -0.528813 0.004266 13 6 0 1.980300 0.260237 -0.006498 14 8 0 1.597893 1.559820 -0.025065 15 7 0 0.206290 1.639476 -0.027425 16 6 0 3.415208 -0.018507 0.000129 17 6 0 4.348656 1.031750 0.009705 18 6 0 5.714344 0.757772 0.016768 19 6 0 6.169695 -0.562195 0.014624 20 6 0 5.247467 -1.611697 0.004908 21 6 0 3.881513 -1.344014 -0.002590 22 1 0 3.172535 -2.166840 -0.011999 23 1 0 5.593014 -2.641821 0.002298 24 1 0 7.235568 -0.772704 0.020090 25 1 0 6.425296 1.579398 0.024460 26 1 0 3.995717 2.057434 0.011895 27 1 0 0.821692 -1.606484 0.023986 28 1 0 -2.256935 2.167778 0.018180 29 1 0 -4.673633 1.715458 0.024412 30 1 0 -7.698648 -0.302678 0.017820 31 1 0 -6.659316 0.834028 0.921131 32 1 0 -6.666639 0.854019 -0.868405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7730312 0.1266340 0.1182844 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6579142873 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000180 0.000001 0.000003 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683469350 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042444 -0.000015874 0.000035904 2 8 0.000000684 0.000002021 -0.000007012 3 6 -0.000034098 0.000019195 -0.000000808 4 6 -0.000015947 -0.000005298 -0.000007479 5 6 -0.000007448 0.000006003 -0.000055499 6 6 -0.000013617 0.000027865 0.000003365 7 6 0.000015466 -0.000006013 0.000002744 8 6 -0.000032302 -0.000009357 -0.000040868 9 1 -0.000009331 -0.000000148 -0.000002708 10 1 -0.000000086 0.000000882 0.000005840 11 6 -0.000046431 -0.000008526 -0.000008058 12 6 -0.000088325 -0.000071293 0.000034682 13 6 0.000017934 0.000118044 -0.000047365 14 8 0.000077595 -0.000016262 0.000064728 15 7 0.000058892 0.000018682 -0.000090454 16 6 0.000019602 -0.000027949 0.000090551 17 6 0.000014034 0.000015800 -0.000052144 18 6 0.000021025 0.000021316 0.000022412 19 6 -0.000033654 -0.000009729 -0.000033615 20 6 0.000034288 -0.000015421 0.000008060 21 6 -0.000044926 -0.000030378 0.000042873 22 1 0.000008213 0.000025247 -0.000027565 23 1 0.000003563 0.000011340 0.000005521 24 1 0.000003637 0.000007441 0.000005953 25 1 -0.000000993 -0.000016217 0.000010549 26 1 -0.000012560 -0.000008009 0.000004148 27 1 0.000032428 -0.000034661 0.000028591 28 1 -0.000005220 -0.000002567 0.000003218 29 1 -0.000008014 0.000005918 -0.000011045 30 1 -0.000002449 -0.000006141 0.000016838 31 1 0.000011588 0.000007630 0.000007822 32 1 -0.000005991 -0.000003540 -0.000009179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118044 RMS 0.000031775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114336 RMS 0.000025199 Search for a local minimum. Step number 10 out of a maximum of 172 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 5 6 7 8 9 10 DE= -3.67D-06 DEPred=-4.74D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 3.3558D+00 1.4534D-01 Trust test= 7.74D-01 RLast= 4.84D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00085 0.00240 0.00369 0.00962 0.01227 Eigenvalues --- 0.01281 0.01290 0.01337 0.01524 0.01625 Eigenvalues --- 0.01712 0.01755 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01795 0.01805 Eigenvalues --- 0.02278 0.04676 0.09629 0.10266 0.14960 Eigenvalues --- 0.15262 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16019 0.16066 Eigenvalues --- 0.16414 0.16441 0.18751 0.21770 0.22006 Eigenvalues --- 0.22024 0.22621 0.23062 0.23548 0.24065 Eigenvalues --- 0.24668 0.25000 0.25248 0.25586 0.25780 Eigenvalues --- 0.28200 0.30212 0.31601 0.32492 0.34700 Eigenvalues --- 0.34761 0.34801 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34822 0.34838 Eigenvalues --- 0.34857 0.34972 0.36133 0.37588 0.38245 Eigenvalues --- 0.38270 0.38671 0.38700 0.40102 0.41054 Eigenvalues --- 0.41608 0.41702 0.41781 0.41790 0.41790 Eigenvalues --- 0.41790 0.42607 0.45715 0.48766 0.51607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.30294685D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66893 0.27022 0.22219 -0.09011 -0.03452 RFO-DIIS coefs: -0.02374 -0.01297 Iteration 1 RMS(Cart)= 0.00318178 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00005 0.00001 -0.00011 -0.00009 2.68281 R2 2.06250 -0.00000 -0.00002 0.00001 -0.00000 2.06250 R3 2.07460 0.00001 -0.00002 0.00004 0.00002 2.07462 R4 2.07460 0.00000 -0.00002 0.00003 0.00001 2.07461 R5 2.57556 -0.00006 0.00008 -0.00022 -0.00014 2.57543 R6 2.64866 -0.00001 -0.00005 0.00005 0.00000 2.64866 R7 2.65041 -0.00003 0.00000 -0.00006 -0.00006 2.65035 R8 2.63242 0.00001 0.00003 -0.00003 0.00000 2.63243 R9 2.04834 0.00001 -0.00001 0.00003 0.00002 2.04835 R10 2.64890 0.00006 -0.00004 0.00013 0.00009 2.64899 R11 2.05052 -0.00001 -0.00001 0.00000 -0.00001 2.05051 R12 2.65578 0.00003 0.00005 -0.00003 0.00002 2.65580 R13 2.78085 0.00008 0.00032 -0.00027 0.00005 2.78090 R14 2.62168 0.00004 0.00001 0.00003 0.00004 2.62172 R15 2.05239 0.00001 -0.00005 0.00008 0.00003 2.05242 R16 2.05103 0.00001 -0.00001 0.00003 0.00002 2.05105 R17 2.69750 0.00009 -0.00036 0.00054 0.00017 2.69767 R18 2.49941 0.00011 0.00025 -0.00017 0.00008 2.49949 R19 2.58362 0.00007 0.00020 -0.00012 0.00008 2.58369 R20 2.03840 0.00000 0.00000 0.00000 0.00001 2.03841 R21 2.56021 0.00001 0.00024 -0.00028 -0.00004 2.56017 R22 2.76230 0.00008 -0.00039 0.00055 0.00016 2.76246 R23 2.63406 0.00009 -0.00007 0.00016 0.00008 2.63414 R24 2.65536 0.00001 0.00006 -0.00007 -0.00000 2.65535 R25 2.65533 0.00002 0.00001 0.00002 0.00003 2.65536 R26 2.63223 0.00002 -0.00005 0.00009 0.00004 2.63227 R27 2.04981 -0.00001 -0.00006 0.00005 -0.00001 2.04980 R28 2.63863 -0.00000 -0.00008 0.00010 0.00001 2.63864 R29 2.05327 -0.00001 0.00001 -0.00002 -0.00001 2.05326 R30 2.64025 -0.00002 0.00005 -0.00009 -0.00003 2.64021 R31 2.05314 0.00001 -0.00001 0.00002 0.00001 2.05315 R32 2.63041 0.00001 -0.00013 0.00016 0.00003 2.63044 R33 2.05326 -0.00000 -0.00001 0.00000 -0.00000 2.05326 R34 2.05258 -0.00001 0.00001 -0.00003 -0.00002 2.05256 A1 1.84779 -0.00003 -0.00007 -0.00003 -0.00010 1.84770 A2 1.94697 -0.00001 -0.00005 0.00006 0.00001 1.94698 A3 1.94692 0.00002 -0.00001 0.00007 0.00005 1.94698 A4 1.90755 0.00002 0.00005 -0.00003 0.00002 1.90757 A5 1.90760 0.00000 0.00002 -0.00002 0.00000 1.90760 A6 1.90577 0.00000 0.00006 -0.00006 0.00000 1.90578 A7 2.06583 -0.00009 0.00004 -0.00026 -0.00022 2.06561 A8 2.17764 -0.00004 -0.00000 -0.00006 -0.00006 2.17757 A9 2.02061 0.00002 -0.00001 0.00004 0.00003 2.02064 A10 2.08494 0.00002 0.00002 0.00002 0.00004 2.08497 A11 2.09044 0.00001 0.00001 0.00000 0.00001 2.09045 A12 2.11193 -0.00001 -0.00001 -0.00002 -0.00003 2.11190 A13 2.08082 0.00001 0.00000 0.00002 0.00002 2.08084 A14 2.11839 -0.00000 0.00001 -0.00002 -0.00001 2.11838 A15 2.08795 0.00000 -0.00005 0.00006 0.00002 2.08797 A16 2.07684 -0.00000 0.00003 -0.00004 -0.00001 2.07683 A17 2.06104 -0.00003 -0.00003 -0.00002 -0.00005 2.06099 A18 2.10640 0.00005 -0.00002 0.00014 0.00012 2.10652 A19 2.11575 -0.00003 0.00005 -0.00012 -0.00007 2.11568 A20 2.11419 0.00002 0.00002 0.00003 0.00005 2.11424 A21 2.09586 -0.00001 -0.00005 0.00004 -0.00001 2.09585 A22 2.07314 -0.00001 0.00002 -0.00006 -0.00004 2.07310 A23 2.09738 -0.00001 -0.00003 -0.00001 -0.00003 2.09734 A24 2.06975 0.00000 0.00001 -0.00002 -0.00001 2.06975 A25 2.11606 0.00001 0.00002 0.00002 0.00004 2.11610 A26 2.24370 -0.00001 -0.00009 0.00010 0.00002 2.24371 A27 2.10369 0.00003 0.00020 -0.00014 0.00006 2.10374 A28 1.93580 -0.00003 -0.00011 0.00004 -0.00007 1.93573 A29 1.82659 -0.00000 0.00013 -0.00015 -0.00002 1.82657 A30 2.23144 0.00004 -0.00028 0.00041 0.00013 2.23157 A31 2.22514 -0.00004 0.00016 -0.00026 -0.00010 2.22504 A32 1.89993 0.00003 -0.00001 0.00008 0.00006 1.89999 A33 2.33440 -0.00005 0.00043 -0.00052 -0.00010 2.33430 A34 2.04886 0.00002 -0.00040 0.00045 0.00004 2.04890 A35 1.91414 -0.00001 -0.00020 0.00018 -0.00002 1.91412 A36 1.84832 0.00000 0.00022 -0.00015 0.00005 1.84837 A37 2.10552 -0.00003 0.00001 -0.00009 -0.00007 2.10545 A38 2.10092 0.00000 0.00017 -0.00020 -0.00003 2.10089 A39 2.07674 0.00003 -0.00018 0.00028 0.00010 2.07684 A40 2.09941 -0.00002 0.00007 -0.00013 -0.00006 2.09935 A41 2.08360 0.00000 -0.00001 0.00002 0.00000 2.08361 A42 2.10017 0.00002 -0.00005 0.00011 0.00005 2.10023 A43 2.10095 -0.00001 0.00008 -0.00012 -0.00004 2.10092 A44 2.08614 0.00002 -0.00007 0.00013 0.00006 2.08620 A45 2.09609 -0.00001 -0.00001 -0.00001 -0.00002 2.09607 A46 2.08846 0.00003 -0.00013 0.00022 0.00009 2.08855 A47 2.09796 -0.00002 0.00007 -0.00012 -0.00005 2.09790 A48 2.09676 -0.00001 0.00006 -0.00010 -0.00003 2.09673 A49 2.09824 -0.00001 0.00006 -0.00008 -0.00003 2.09821 A50 2.09701 -0.00000 -0.00000 0.00000 -0.00000 2.09701 A51 2.08793 0.00001 -0.00005 0.00008 0.00003 2.08796 A52 2.10256 -0.00002 0.00011 -0.00017 -0.00006 2.10250 A53 2.09211 -0.00002 0.00026 -0.00038 -0.00012 2.09199 A54 2.08852 0.00004 -0.00036 0.00055 0.00018 2.08870 D1 3.14044 0.00001 0.00074 -0.00001 0.00074 3.14117 D2 -1.06942 0.00001 0.00073 -0.00002 0.00071 -1.06871 D3 1.06708 0.00002 0.00077 -0.00000 0.00076 1.06785 D4 -0.00030 0.00002 0.00130 0.00005 0.00135 0.00105 D5 3.14104 0.00002 0.00142 0.00018 0.00159 -3.14055 D6 3.14113 0.00001 0.00009 0.00007 0.00016 3.14129 D7 0.00009 0.00001 0.00012 0.00008 0.00020 0.00029 D8 -0.00021 -0.00000 -0.00004 -0.00006 -0.00010 -0.00031 D9 -3.14125 0.00000 -0.00000 -0.00005 -0.00005 -3.14130 D10 -3.14138 -0.00001 -0.00010 -0.00006 -0.00016 -3.14154 D11 0.00076 -0.00001 -0.00008 -0.00006 -0.00014 0.00062 D12 -0.00002 0.00000 0.00001 0.00006 0.00007 0.00005 D13 -3.14106 0.00000 0.00003 0.00006 0.00009 -3.14097 D14 0.00027 0.00000 -0.00000 0.00004 0.00004 0.00031 D15 -3.14105 0.00000 0.00004 0.00000 0.00004 -3.14101 D16 3.14132 -0.00000 -0.00004 0.00003 -0.00001 3.14131 D17 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D18 -0.00010 0.00000 0.00007 -0.00002 0.00005 -0.00005 D19 3.14125 -0.00000 -0.00001 -0.00005 -0.00006 3.14119 D20 3.14122 0.00000 0.00003 0.00002 0.00005 3.14127 D21 -0.00061 -0.00000 -0.00005 -0.00002 -0.00007 -0.00068 D22 -0.00014 -0.00000 -0.00009 0.00002 -0.00008 -0.00021 D23 3.13981 0.00000 -0.00005 -0.00002 -0.00008 3.13974 D24 -3.14148 -0.00000 -0.00002 0.00005 0.00004 -3.14144 D25 -0.00153 0.00000 0.00002 0.00002 0.00004 -0.00150 D26 3.11620 0.00000 -0.00038 0.00050 0.00012 3.11632 D27 -0.02464 0.00000 -0.00033 0.00004 -0.00029 -0.02494 D28 -0.02565 0.00000 -0.00046 0.00047 0.00001 -0.02564 D29 3.11670 -0.00000 -0.00041 0.00000 -0.00041 3.11629 D30 0.00020 0.00000 0.00005 -0.00004 0.00002 0.00021 D31 3.14122 0.00000 0.00003 -0.00004 -0.00000 3.14122 D32 -3.13977 -0.00000 0.00002 -0.00000 0.00002 -3.13976 D33 0.00125 -0.00000 -0.00000 0.00000 -0.00000 0.00125 D34 -3.14104 0.00002 0.00027 0.00064 0.00091 -3.14013 D35 -0.00427 0.00002 -0.00027 0.00142 0.00115 -0.00312 D36 -0.00014 0.00003 0.00023 0.00106 0.00129 0.00115 D37 3.13663 0.00002 -0.00031 0.00184 0.00153 3.13816 D38 3.14079 -0.00001 0.00001 -0.00037 -0.00036 3.14042 D39 -0.00017 -0.00001 0.00005 -0.00076 -0.00071 -0.00089 D40 0.00041 -0.00003 -0.00042 -0.00092 -0.00134 -0.00093 D41 3.13998 -0.00000 -0.00009 0.00038 0.00029 3.14027 D42 -3.13638 -0.00002 0.00013 -0.00170 -0.00158 -3.13796 D43 0.00319 0.00000 0.00045 -0.00040 0.00005 0.00324 D44 -0.00054 0.00002 0.00047 0.00051 0.00098 0.00044 D45 -3.14049 0.00000 0.00019 -0.00054 -0.00034 -3.14083 D46 -3.12112 -0.00003 -0.00615 -0.00041 -0.00656 -3.12768 D47 0.02014 -0.00003 -0.00581 -0.00068 -0.00649 0.01365 D48 0.01832 -0.00000 -0.00580 0.00098 -0.00483 0.01350 D49 -3.12361 -0.00000 -0.00547 0.00071 -0.00476 -3.12836 D50 0.00044 -0.00000 -0.00032 0.00016 -0.00015 0.00029 D51 3.14093 0.00000 0.00067 -0.00058 0.00010 3.14103 D52 -0.00029 -0.00000 0.00047 -0.00051 -0.00004 -0.00033 D53 -0.00033 0.00000 0.00034 -0.00031 0.00003 -0.00030 D54 -3.14155 -0.00000 0.00014 -0.00024 -0.00011 3.14153 D55 -3.14059 -0.00000 -0.00062 0.00042 -0.00020 -3.14079 D56 0.00249 -0.00001 -0.00096 0.00035 -0.00062 0.00187 D57 0.00067 -0.00000 -0.00029 0.00016 -0.00013 0.00054 D58 -3.13943 -0.00001 -0.00063 0.00008 -0.00055 -3.13998 D59 -0.00018 -0.00000 -0.00014 0.00020 0.00006 -0.00012 D60 -3.14126 -0.00001 -0.00035 0.00023 -0.00012 -3.14138 D61 3.14104 0.00000 0.00007 0.00013 0.00020 3.14123 D62 -0.00004 -0.00000 -0.00014 0.00016 0.00002 -0.00002 D63 0.00035 0.00000 -0.00012 0.00008 -0.00004 0.00031 D64 3.14153 0.00000 -0.00013 0.00025 0.00012 -3.14153 D65 3.14143 0.00001 0.00009 0.00004 0.00013 3.14156 D66 -0.00058 0.00001 0.00008 0.00022 0.00030 -0.00028 D67 -0.00001 -0.00000 0.00017 -0.00023 -0.00006 -0.00007 D68 3.14066 0.00001 0.00023 0.00009 0.00033 3.14099 D69 -3.14119 -0.00000 0.00018 -0.00041 -0.00023 -3.14142 D70 -0.00052 0.00000 0.00024 -0.00008 0.00016 -0.00036 D71 -0.00050 0.00000 0.00004 0.00011 0.00015 -0.00035 D72 3.13960 0.00001 0.00038 0.00019 0.00057 3.14017 D73 -3.14118 -0.00001 -0.00003 -0.00021 -0.00024 -3.14142 D74 -0.00107 -0.00000 0.00032 -0.00014 0.00018 -0.00090 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014370 0.001800 NO RMS Displacement 0.003182 0.001200 NO Predicted change in Energy=-6.499176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391938 0.054650 -0.152014 2 8 0 0.281774 -0.352677 1.203512 3 6 0 1.366453 -0.201956 2.014766 4 6 0 2.598169 0.331624 1.611435 5 6 0 3.639830 0.438569 2.530137 6 6 0 3.485972 0.021916 3.859695 7 6 0 2.244403 -0.510910 4.246634 8 6 0 1.198485 -0.622841 3.342043 9 1 0 0.239044 -1.034383 3.638911 10 1 0 2.090128 -0.845395 5.268358 11 6 0 4.596672 0.141306 4.817644 12 6 0 4.616874 -0.200182 6.203600 13 6 0 5.882938 0.108282 6.617429 14 8 0 6.580555 0.598617 5.564652 15 7 0 5.768467 0.618332 4.431887 16 6 0 6.578236 0.014201 7.899874 17 6 0 7.912984 0.435707 8.023280 18 6 0 8.568303 0.343396 9.248967 19 6 0 7.906240 -0.168350 10.366765 20 6 0 6.579115 -0.589641 10.251626 21 6 0 5.919183 -0.500073 9.029314 22 1 0 4.887870 -0.831400 8.949496 23 1 0 6.056566 -0.989634 11.116213 24 1 0 8.420065 -0.239034 11.321454 25 1 0 9.600391 0.673089 9.330601 26 1 0 8.427809 0.833661 7.155424 27 1 0 3.813087 -0.606805 6.797006 28 1 0 4.592248 0.852500 2.215540 29 1 0 2.755335 0.664852 0.592029 30 1 0 -0.578173 -0.154608 -0.606229 31 1 0 0.607116 1.128041 -0.234388 32 1 0 1.169896 -0.511046 -0.681177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419685 0.000000 3 C 2.389657 1.362857 0.000000 4 C 2.837944 2.449563 1.401610 0.000000 5 C 4.229673 3.696288 2.417462 1.393021 0.000000 6 C 5.066352 4.178817 2.818908 2.436962 1.401784 7 C 4.806203 3.624574 2.418157 2.789137 2.407299 8 C 3.649376 2.342362 1.402505 2.421802 2.783155 9 H 3.947212 2.529371 2.145188 3.397368 3.868374 10 H 5.751031 4.476146 3.394639 3.875121 3.398234 11 C 6.510361 5.650161 4.290486 3.782858 2.497319 12 C 7.636023 6.619458 5.302034 5.044399 3.854471 13 C 8.716612 7.803590 6.455958 5.991625 4.674033 14 O 8.442461 7.720049 6.358417 5.617705 4.228683 15 N 7.087803 6.439648 5.088524 4.252992 2.860081 16 C 10.154054 9.198983 7.864090 7.448903 6.135829 17 C 11.115160 10.264802 8.908756 8.328856 6.959488 18 C 12.462534 11.570670 10.222412 9.694045 8.333161 19 C 12.929005 11.921898 10.607819 10.250921 8.943341 20 C 12.121551 11.026379 9.755410 9.557697 8.325744 21 C 10.731027 9.645998 8.367802 8.169809 6.950957 22 H 10.189994 9.024720 7.803016 7.774477 6.661727 23 H 12.655097 11.489803 10.269077 10.200345 9.033332 24 H 14.006339 12.985278 11.677725 11.335986 10.029808 25 H 13.232463 12.407191 11.049203 10.427523 9.045972 26 H 10.889478 10.158274 8.795545 8.060555 6.668892 27 H 7.773717 6.619814 5.386998 5.408033 4.396476 28 H 4.887175 4.588773 3.399697 2.147697 1.085085 29 H 2.551782 2.743680 2.168993 1.083942 2.142382 30 H 1.091428 2.013431 3.263959 3.904306 5.289631 31 H 1.097841 2.089481 2.721062 2.829423 4.161169 32 H 1.097836 2.089473 2.720713 2.829510 4.161115 6 7 8 9 10 6 C 0.000000 7 C 1.405389 0.000000 8 C 2.432339 1.387357 0.000000 9 H 3.421557 2.159818 1.085368 0.000000 10 H 2.164472 1.086094 2.134302 2.473322 0.000000 11 C 1.471590 2.506912 3.782723 4.664823 2.731205 12 C 2.611926 3.091098 4.478006 5.141879 2.770456 13 C 3.654861 4.386685 5.762534 6.483116 4.137016 14 O 3.579932 4.665880 5.949675 6.825682 4.726193 15 N 2.427530 3.705204 4.859322 5.825358 4.046277 16 C 5.087751 5.692453 7.079645 7.709779 5.273225 17 C 6.091396 6.876915 8.253424 8.959532 6.567837 18 C 7.414694 8.108322 9.494187 10.136446 7.695792 19 C 7.868731 8.344444 9.723542 10.237184 7.763975 20 C 7.127295 7.406475 8.757547 9.171821 6.711884 21 C 5.737417 6.031431 7.392234 7.848943 5.378262 22 H 5.347854 5.404401 6.715549 7.060814 4.623671 23 H 7.764551 7.871016 9.174596 9.473944 7.067592 24 H 8.949370 9.394988 10.768915 11.250918 8.779280 25 H 8.230490 9.019930 10.398764 11.088084 8.672466 26 H 5.995208 6.964441 8.302193 9.105566 6.822496 27 H 3.021604 2.995725 4.332802 4.788546 2.315660 28 H 2.148712 3.390665 3.868239 4.953453 4.296877 29 H 3.409522 3.872932 3.412406 4.301466 4.958971 30 H 6.040936 5.625315 4.354837 4.411696 6.489051 31 H 5.125704 5.044445 4.025688 4.451292 6.031085 32 H 5.125209 5.043598 4.024874 4.450116 6.029558 11 12 13 14 15 11 C 0.000000 12 C 1.427548 0.000000 13 C 2.212419 1.367232 0.000000 14 O 2.168628 2.214131 1.354783 0.000000 15 N 1.322674 2.266075 2.247187 1.393927 0.000000 16 C 3.666455 2.601970 1.461833 2.407241 3.612151 17 C 4.621764 3.818368 2.490926 2.801206 4.186933 18 C 5.954100 5.018319 3.767154 4.194097 5.578434 19 C 6.468529 5.305929 4.269402 5.040433 6.357021 20 C 5.830311 4.515373 3.765521 4.835254 5.998809 21 C 4.460781 3.125797 2.487690 3.694376 4.733908 22 H 4.254780 2.830517 2.704016 4.045652 4.825554 23 H 6.563710 5.179741 4.634072 5.798011 6.881044 24 H 7.553975 6.376378 5.355884 6.101329 7.431836 25 H 6.759200 5.947788 4.636784 4.827766 6.219650 26 H 4.541165 4.061776 2.700367 2.449111 3.812626 27 H 2.256446 1.078679 2.197244 3.260463 3.304279 28 H 2.697548 4.124726 4.647190 3.903124 2.520024 29 H 4.639014 5.975227 6.811544 6.274048 4.881152 30 H 7.502332 8.565300 9.695169 9.481272 8.140018 31 H 6.512544 7.700001 8.707560 8.342130 6.976638 32 H 6.511942 7.705741 8.710108 8.337683 6.968915 16 17 18 19 20 16 C 0.000000 17 C 1.405151 0.000000 18 C 2.426682 1.392936 0.000000 19 C 2.807574 2.420093 1.396311 0.000000 20 C 2.428037 2.792145 2.415109 1.397141 0.000000 21 C 1.405156 2.421370 2.788821 2.418101 1.391970 22 H 2.161964 3.408043 3.874973 3.399830 2.148093 23 H 3.409496 3.878675 3.401823 2.158118 1.086537 24 H 3.894056 3.404461 2.157870 1.086482 2.157904 25 H 3.408010 2.147738 1.086539 2.156803 3.401599 26 H 2.155607 1.084706 2.154767 3.404229 3.876845 27 H 3.041055 4.404513 5.433881 5.448791 4.425563 28 H 6.079354 6.703048 8.095510 8.858168 8.402743 29 H 8.273000 9.048611 10.432473 11.080231 10.464362 30 H 11.117395 12.120918 13.454773 13.870546 13.011881 31 H 10.151903 11.047358 12.406860 12.936085 12.188999 32 H 10.156794 11.051387 12.412664 12.944218 12.198033 21 22 23 24 25 21 C 0.000000 22 H 1.086166 0.000000 23 H 2.147950 2.466891 0.000000 24 H 3.402419 4.295752 2.488303 0.000000 25 H 3.875355 4.961510 4.302528 2.487696 0.000000 26 H 3.403457 4.303754 4.963371 4.301923 2.476314 27 H 3.070868 2.416364 4.882141 6.467621 6.445938 28 H 7.072322 6.947595 9.206502 9.937872 8.702746 29 H 9.085966 8.754070 11.153202 12.166624 11.100338 30 H 11.626637 11.029395 13.495654 14.941387 14.248819 31 H 10.802083 10.320271 12.767819 14.016011 13.136780 32 H 10.809694 10.328399 12.778380 14.025052 13.141960 26 27 28 29 30 26 H 0.000000 27 H 4.847583 0.000000 28 H 6.254145 4.870985 0.000000 29 H 8.676613 6.421659 2.458709 0.000000 30 H 11.930115 8.619486 5.975776 3.635878 0.000000 31 H 10.763792 7.920129 4.686080 2.347840 1.785599 32 H 10.765586 7.932140 4.686440 2.348916 1.785612 31 32 31 H 0.000000 32 H 1.789678 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736119 0.212256 0.018820 2 8 0 -5.749690 -0.808634 0.003142 3 6 0 -4.437454 -0.440653 0.001121 4 6 0 -3.978753 0.883704 0.014668 5 6 0 -2.609835 1.141695 0.011430 6 6 0 -1.671050 0.100834 -0.005552 7 6 0 -2.148699 -1.220824 -0.019291 8 6 0 -3.509299 -1.491965 -0.015941 9 1 0 -3.880081 -2.511977 -0.026882 10 1 0 -1.449897 -2.052117 -0.034361 11 6 0 -0.228259 0.390516 -0.009265 12 6 0 0.863848 -0.528752 0.002645 13 6 0 1.980326 0.260381 -0.005601 14 8 0 1.597973 1.559980 -0.022515 15 7 0 0.206327 1.639656 -0.025026 16 6 0 3.415297 -0.018505 0.000475 17 6 0 4.348782 1.031748 0.005370 18 6 0 5.714473 0.757669 0.011820 19 6 0 6.169660 -0.562363 0.013635 20 6 0 5.247394 -1.611841 0.008565 21 6 0 3.881435 -1.344091 0.001826 22 1 0 3.172250 -2.166760 -0.003425 23 1 0 5.592902 -2.641980 0.009363 24 1 0 7.235529 -0.772933 0.018729 25 1 0 6.425549 1.579205 0.015763 26 1 0 3.995881 2.057440 0.004298 27 1 0 0.821847 -1.606485 0.019239 28 1 0 -2.257264 2.167844 0.022488 29 1 0 -4.673948 1.715238 0.028243 30 1 0 -7.698454 -0.302645 0.017189 31 1 0 -6.658842 0.833948 0.920364 32 1 0 -6.666512 0.854008 -0.869185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7728869 0.1266334 0.1182831 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6496422572 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683469824 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002181 0.000003883 0.000001238 2 8 -0.000012258 0.000002585 -0.000021967 3 6 0.000009773 -0.000010075 0.000015739 4 6 0.000000825 0.000001578 -0.000001687 5 6 -0.000007525 0.000003778 -0.000017603 6 6 -0.000012740 0.000006239 -0.000015416 7 6 0.000001559 -0.000001668 0.000010739 8 6 -0.000016579 -0.000001541 -0.000008471 9 1 -0.000000611 0.000000362 -0.000001359 10 1 0.000002748 0.000005842 -0.000001881 11 6 0.000028597 -0.000093651 0.000019925 12 6 -0.000080700 0.000060543 0.000017138 13 6 0.000044584 -0.000071080 -0.000047453 14 8 0.000024411 0.000047900 0.000063382 15 7 0.000013354 0.000054135 -0.000078173 16 6 -0.000007942 -0.000015010 0.000039698 17 6 0.000013271 0.000010113 -0.000023154 18 6 0.000002181 0.000008270 0.000010628 19 6 -0.000008435 0.000000040 -0.000020994 20 6 0.000005200 -0.000006058 -0.000007087 21 6 -0.000012892 -0.000012560 0.000025907 22 1 0.000003495 0.000018573 -0.000010129 23 1 0.000004678 0.000003973 0.000003588 24 1 0.000003179 0.000002399 0.000002627 25 1 0.000000685 -0.000009431 0.000008756 26 1 -0.000010637 -0.000003218 0.000004394 27 1 0.000017351 -0.000001289 0.000024712 28 1 -0.000002080 -0.000001393 0.000001702 29 1 -0.000000589 -0.000001456 -0.000000025 30 1 0.000000053 -0.000000406 0.000003119 31 1 -0.000002840 -0.000000558 -0.000000773 32 1 0.000002067 -0.000000820 0.000002880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093651 RMS 0.000023851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065738 RMS 0.000013050 Search for a local minimum. Step number 11 out of a maximum of 172 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 5 6 7 8 9 10 11 DE= -4.74D-07 DEPred=-6.50D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.23D-02 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00074 0.00239 0.00369 0.01141 0.01273 Eigenvalues --- 0.01284 0.01316 0.01387 0.01558 0.01627 Eigenvalues --- 0.01738 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.01779 0.01792 0.02054 Eigenvalues --- 0.03412 0.04763 0.09632 0.10267 0.14542 Eigenvalues --- 0.15264 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16027 0.16078 Eigenvalues --- 0.16366 0.16482 0.18571 0.21772 0.21995 Eigenvalues --- 0.22014 0.22660 0.23065 0.23520 0.24066 Eigenvalues --- 0.24752 0.25005 0.25270 0.25471 0.26342 Eigenvalues --- 0.28270 0.30435 0.32208 0.32498 0.34688 Eigenvalues --- 0.34781 0.34801 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34826 0.34842 Eigenvalues --- 0.34868 0.34971 0.36065 0.37932 0.38256 Eigenvalues --- 0.38288 0.38659 0.38992 0.39970 0.40893 Eigenvalues --- 0.41630 0.41701 0.41782 0.41790 0.41790 Eigenvalues --- 0.41820 0.42295 0.45721 0.48421 0.50690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.16181940D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53110 0.39860 0.08575 0.02325 -0.01511 RFO-DIIS coefs: -0.00787 -0.00251 -0.01321 Iteration 1 RMS(Cart)= 0.00183327 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68281 -0.00001 0.00008 -0.00012 -0.00004 2.68278 R2 2.06250 -0.00000 0.00000 -0.00001 -0.00000 2.06250 R3 2.07462 -0.00000 -0.00001 0.00001 0.00000 2.07462 R4 2.07461 0.00000 -0.00001 0.00001 0.00000 2.07461 R5 2.57543 0.00002 0.00014 -0.00016 -0.00002 2.57541 R6 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R7 2.65035 -0.00000 0.00004 -0.00007 -0.00003 2.65032 R8 2.63243 0.00000 0.00002 -0.00001 0.00001 2.63244 R9 2.04835 -0.00000 -0.00001 0.00001 0.00000 2.04835 R10 2.64899 0.00002 -0.00006 0.00010 0.00004 2.64903 R11 2.05051 -0.00000 0.00001 -0.00001 -0.00001 2.05051 R12 2.65580 0.00001 0.00002 0.00001 0.00002 2.65582 R13 2.78090 0.00005 -0.00001 0.00012 0.00011 2.78102 R14 2.62172 0.00002 -0.00003 0.00007 0.00004 2.62176 R15 2.05242 -0.00000 -0.00001 0.00001 -0.00000 2.05242 R16 2.05105 -0.00000 -0.00000 0.00001 0.00001 2.05105 R17 2.69767 0.00002 -0.00027 0.00030 0.00004 2.69771 R18 2.49949 0.00006 0.00001 0.00009 0.00010 2.49959 R19 2.58369 0.00002 0.00009 -0.00003 0.00006 2.58375 R20 2.03841 0.00000 0.00001 0.00000 0.00001 2.03841 R21 2.56017 0.00001 0.00013 -0.00012 0.00001 2.56018 R22 2.76246 0.00003 -0.00027 0.00033 0.00006 2.76252 R23 2.63414 0.00007 -0.00007 0.00018 0.00011 2.63425 R24 2.65535 0.00001 0.00006 -0.00004 0.00001 2.65537 R25 2.65536 0.00001 0.00003 -0.00001 0.00002 2.65538 R26 2.63227 0.00001 -0.00002 0.00004 0.00002 2.63228 R27 2.04980 -0.00001 -0.00003 -0.00000 -0.00003 2.04977 R28 2.63864 -0.00001 -0.00002 -0.00000 -0.00002 2.63862 R29 2.05326 -0.00000 0.00001 -0.00002 -0.00001 2.05326 R30 2.64021 -0.00001 0.00006 -0.00007 -0.00002 2.64020 R31 2.05315 0.00000 -0.00001 0.00002 0.00001 2.05316 R32 2.63044 -0.00001 -0.00007 0.00005 -0.00002 2.63043 R33 2.05326 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R34 2.05256 -0.00001 0.00002 -0.00004 -0.00002 2.05253 A1 1.84770 -0.00000 0.00007 -0.00013 -0.00006 1.84764 A2 1.94698 0.00000 -0.00002 0.00003 0.00001 1.94699 A3 1.94698 -0.00000 -0.00003 0.00003 0.00000 1.94698 A4 1.90757 -0.00000 -0.00001 0.00002 0.00001 1.90758 A5 1.90760 0.00000 -0.00001 0.00003 0.00002 1.90762 A6 1.90578 0.00000 -0.00001 0.00003 0.00002 1.90580 A7 2.06561 0.00001 0.00015 -0.00020 -0.00006 2.06556 A8 2.17757 -0.00001 0.00002 -0.00005 -0.00002 2.17755 A9 2.02064 0.00001 -0.00001 0.00001 0.00000 2.02064 A10 2.08497 -0.00000 -0.00001 0.00003 0.00002 2.08499 A11 2.09045 0.00001 0.00001 -0.00000 0.00001 2.09046 A12 2.11190 -0.00000 0.00002 -0.00003 -0.00001 2.11189 A13 2.08084 -0.00000 -0.00003 0.00003 0.00000 2.08084 A14 2.11838 0.00000 -0.00002 0.00002 -0.00000 2.11838 A15 2.08797 -0.00000 -0.00002 0.00003 0.00000 2.08797 A16 2.07683 -0.00000 0.00004 -0.00005 -0.00000 2.07683 A17 2.06099 -0.00001 0.00003 -0.00007 -0.00004 2.06095 A18 2.10652 0.00002 -0.00004 0.00013 0.00009 2.10661 A19 2.11568 -0.00001 0.00000 -0.00006 -0.00005 2.11562 A20 2.11424 0.00001 -0.00001 0.00005 0.00003 2.11427 A21 2.09585 -0.00001 -0.00001 -0.00002 -0.00003 2.09582 A22 2.07310 0.00000 0.00003 -0.00003 -0.00000 2.07310 A23 2.09734 -0.00000 0.00000 -0.00003 -0.00003 2.09732 A24 2.06975 -0.00000 -0.00000 0.00000 0.00000 2.06975 A25 2.11610 0.00000 0.00000 0.00002 0.00002 2.11612 A26 2.24371 -0.00001 -0.00004 -0.00000 -0.00004 2.24367 A27 2.10374 0.00001 0.00004 0.00000 0.00005 2.10379 A28 1.93573 0.00001 -0.00000 -0.00000 -0.00001 1.93572 A29 1.82657 -0.00000 0.00010 -0.00010 -0.00000 1.82657 A30 2.23157 0.00003 -0.00017 0.00030 0.00013 2.23170 A31 2.22504 -0.00003 0.00007 -0.00020 -0.00012 2.22492 A32 1.89999 0.00002 -0.00011 0.00015 0.00004 1.90002 A33 2.33430 -0.00003 0.00041 -0.00046 -0.00005 2.33424 A34 2.04890 0.00001 -0.00029 0.00031 0.00002 2.04892 A35 1.91412 -0.00000 -0.00003 0.00001 -0.00002 1.91410 A36 1.84837 -0.00002 0.00005 -0.00005 -0.00001 1.84837 A37 2.10545 -0.00002 0.00001 -0.00008 -0.00007 2.10538 A38 2.10089 0.00001 0.00012 -0.00010 0.00002 2.10092 A39 2.07684 0.00001 -0.00013 0.00017 0.00004 2.07688 A40 2.09935 -0.00001 0.00005 -0.00008 -0.00003 2.09932 A41 2.08361 -0.00000 -0.00001 -0.00001 -0.00001 2.08359 A42 2.10023 0.00001 -0.00004 0.00009 0.00005 2.10028 A43 2.10092 -0.00000 0.00006 -0.00008 -0.00002 2.10090 A44 2.08620 0.00001 -0.00007 0.00013 0.00006 2.08626 A45 2.09607 -0.00001 0.00001 -0.00005 -0.00004 2.09603 A46 2.08855 0.00001 -0.00010 0.00015 0.00005 2.08860 A47 2.09790 -0.00001 0.00006 -0.00009 -0.00004 2.09787 A48 2.09673 -0.00000 0.00004 -0.00005 -0.00001 2.09672 A49 2.09821 -0.00000 0.00003 -0.00004 -0.00001 2.09820 A50 2.09701 -0.00001 0.00001 -0.00003 -0.00002 2.09699 A51 2.08796 0.00001 -0.00004 0.00007 0.00003 2.08800 A52 2.10250 -0.00001 0.00009 -0.00012 -0.00003 2.10247 A53 2.09199 -0.00001 0.00018 -0.00023 -0.00005 2.09194 A54 2.08870 0.00002 -0.00026 0.00035 0.00008 2.08878 D1 3.14117 -0.00000 -0.00005 -0.00013 -0.00018 3.14099 D2 -1.06871 -0.00000 -0.00003 -0.00017 -0.00020 -1.06891 D3 1.06785 -0.00000 -0.00007 -0.00010 -0.00017 1.06768 D4 0.00105 -0.00000 -0.00012 -0.00018 -0.00029 0.00075 D5 -3.14055 -0.00001 -0.00021 -0.00011 -0.00032 -3.14086 D6 3.14129 -0.00000 -0.00005 0.00002 -0.00003 3.14126 D7 0.00029 -0.00000 -0.00005 0.00004 -0.00002 0.00027 D8 -0.00031 0.00000 0.00004 -0.00005 -0.00001 -0.00031 D9 -3.14130 0.00000 0.00004 -0.00004 0.00001 -3.14130 D10 -3.14154 0.00000 0.00005 -0.00002 0.00003 -3.14151 D11 0.00062 0.00000 0.00006 -0.00006 -0.00000 0.00062 D12 0.00005 -0.00000 -0.00004 0.00004 0.00001 0.00006 D13 -3.14097 -0.00000 -0.00003 0.00001 -0.00002 -3.14100 D14 0.00031 -0.00000 -0.00002 0.00003 0.00001 0.00032 D15 -3.14101 -0.00000 -0.00000 0.00002 0.00001 -3.14100 D16 3.14131 0.00000 -0.00002 0.00002 -0.00000 3.14131 D17 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D18 -0.00005 -0.00000 -0.00001 -0.00000 -0.00002 -0.00007 D19 3.14119 0.00000 0.00003 -0.00002 0.00001 3.14119 D20 3.14127 -0.00000 -0.00003 0.00001 -0.00002 3.14125 D21 -0.00068 0.00000 0.00001 -0.00000 0.00001 -0.00067 D22 -0.00021 0.00000 0.00002 -0.00000 0.00002 -0.00019 D23 3.13974 0.00000 -0.00000 0.00007 0.00007 3.13980 D24 -3.14144 -0.00000 -0.00002 0.00001 -0.00001 -3.14145 D25 -0.00150 0.00000 -0.00004 0.00008 0.00004 -0.00146 D26 3.11632 -0.00001 -0.00050 0.00046 -0.00003 3.11629 D27 -0.02494 0.00001 -0.00033 0.00145 0.00112 -0.02382 D28 -0.02564 -0.00001 -0.00045 0.00045 -0.00001 -0.02565 D29 3.11629 0.00001 -0.00028 0.00143 0.00115 3.11743 D30 0.00021 -0.00000 0.00001 -0.00002 -0.00001 0.00020 D31 3.14122 0.00000 -0.00000 0.00002 0.00002 3.14124 D32 -3.13976 -0.00000 0.00003 -0.00009 -0.00006 -3.13982 D33 0.00125 -0.00000 0.00002 -0.00005 -0.00003 0.00122 D34 -3.14013 -0.00001 -0.00043 0.00050 0.00008 -3.14006 D35 -0.00312 0.00001 -0.00048 0.00144 0.00096 -0.00216 D36 0.00115 -0.00003 -0.00058 -0.00040 -0.00099 0.00017 D37 3.13816 -0.00001 -0.00063 0.00053 -0.00010 3.13806 D38 3.14042 -0.00000 0.00027 -0.00063 -0.00036 3.14007 D39 -0.00089 0.00002 0.00041 0.00019 0.00061 -0.00028 D40 -0.00093 0.00003 0.00051 0.00045 0.00096 0.00003 D41 3.14027 0.00001 0.00015 0.00028 0.00044 3.14071 D42 -3.13796 0.00001 0.00057 -0.00048 0.00008 -3.13788 D43 0.00324 -0.00001 0.00021 -0.00065 -0.00044 0.00280 D44 0.00044 -0.00002 -0.00029 -0.00036 -0.00064 -0.00020 D45 -3.14083 -0.00001 -0.00001 -0.00022 -0.00022 -3.14105 D46 -3.12768 0.00000 -0.00346 0.00026 -0.00321 -3.13089 D47 0.01365 -0.00000 -0.00332 0.00011 -0.00321 0.01044 D48 0.01350 -0.00002 -0.00385 0.00008 -0.00376 0.00973 D49 -3.12836 -0.00002 -0.00370 -0.00006 -0.00376 -3.13212 D50 0.00029 0.00000 -0.00008 0.00009 0.00001 0.00030 D51 3.14103 0.00000 0.00030 -0.00015 0.00015 3.14118 D52 -0.00033 0.00000 0.00028 -0.00025 0.00004 -0.00029 D53 -0.00030 0.00000 0.00015 -0.00000 0.00015 -0.00015 D54 3.14153 0.00000 0.00014 -0.00010 0.00003 3.14156 D55 -3.14079 -0.00000 -0.00027 0.00008 -0.00019 -3.14098 D56 0.00187 -0.00001 -0.00016 -0.00032 -0.00048 0.00139 D57 0.00054 -0.00000 -0.00013 -0.00006 -0.00019 0.00035 D58 -3.13998 -0.00001 -0.00002 -0.00046 -0.00048 -3.14046 D59 -0.00012 -0.00000 -0.00008 0.00005 -0.00002 -0.00015 D60 -3.14138 -0.00000 -0.00006 -0.00014 -0.00020 -3.14157 D61 3.14123 0.00000 -0.00006 0.00016 0.00009 3.14133 D62 -0.00002 -0.00000 -0.00005 -0.00004 -0.00008 -0.00010 D63 0.00031 -0.00000 -0.00003 -0.00004 -0.00006 0.00025 D64 -3.14153 0.00000 -0.00007 0.00013 0.00006 -3.14147 D65 3.14156 0.00000 -0.00004 0.00015 0.00011 -3.14151 D66 -0.00028 0.00000 -0.00009 0.00032 0.00023 -0.00005 D67 -0.00007 0.00000 0.00005 -0.00003 0.00002 -0.00005 D68 3.14099 0.00000 -0.00002 0.00029 0.00027 3.14125 D69 -3.14142 -0.00000 0.00010 -0.00019 -0.00010 -3.14151 D70 -0.00036 0.00000 0.00002 0.00012 0.00015 -0.00021 D71 -0.00035 0.00000 0.00002 0.00008 0.00010 -0.00025 D72 3.14017 0.00001 -0.00008 0.00048 0.00040 3.14056 D73 -3.14142 -0.00000 0.00010 -0.00024 -0.00014 -3.14155 D74 -0.00090 0.00000 -0.00000 0.00016 0.00016 -0.00074 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008459 0.001800 NO RMS Displacement 0.001833 0.001200 NO Predicted change in Energy=-2.824511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391860 0.054477 -0.151934 2 8 0 0.282114 -0.354004 1.203258 3 6 0 1.366667 -0.202763 2.014566 4 6 0 2.597902 0.332103 1.611467 5 6 0 3.639502 0.439526 2.530188 6 6 0 3.486060 0.022070 3.859566 7 6 0 2.244948 -0.512035 4.246245 8 6 0 1.199084 -0.624454 3.341618 9 1 0 0.239999 -1.036967 3.638300 10 1 0 2.090981 -0.847107 5.267822 11 6 0 4.596652 0.141944 4.817672 12 6 0 4.617019 -0.200239 6.203474 13 6 0 5.882780 0.109190 6.617608 14 8 0 6.579729 0.601853 5.565467 15 7 0 5.767730 0.621394 4.432563 16 6 0 6.578117 0.014636 7.900033 17 6 0 7.913636 0.433880 8.022902 18 6 0 8.569068 0.340988 9.248493 19 6 0 7.906339 -0.169058 10.366659 20 6 0 6.578429 -0.587992 10.252077 21 6 0 5.918346 -0.497803 9.029902 22 1 0 4.886305 -0.826924 8.950508 23 1 0 6.055338 -0.986415 11.117060 24 1 0 8.420254 -0.240144 11.321274 25 1 0 9.601805 0.668724 9.329765 26 1 0 8.428945 0.830423 7.154705 27 1 0 3.813847 -0.608607 6.796523 28 1 0 4.591536 0.854463 2.215767 29 1 0 2.754730 0.665975 0.592220 30 1 0 -0.577994 -0.155627 -0.606302 31 1 0 0.605728 1.128193 -0.233493 32 1 0 1.170517 -0.509889 -0.681488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419664 0.000000 3 C 2.389591 1.362847 0.000000 4 C 2.837830 2.449541 1.401609 0.000000 5 C 4.229565 3.696280 2.417474 1.393025 0.000000 6 C 5.066286 4.178836 2.818936 2.436984 1.401806 7 C 4.806126 3.624563 2.418143 2.789122 2.407302 8 C 3.649310 2.342341 1.402488 2.421800 2.783184 9 H 3.947174 2.529356 2.145177 3.397368 3.868406 10 H 5.750967 4.476141 3.394626 3.875105 3.398233 11 C 6.510370 5.650239 4.290574 3.782977 2.497454 12 C 7.635971 6.619456 5.302050 5.044477 3.854591 13 C 8.716645 7.803666 6.456050 5.991791 4.674229 14 O 8.442631 7.720264 6.358641 5.617992 4.228972 15 N 7.087947 6.439860 5.088742 4.253244 2.860325 16 C 10.154089 9.199040 7.864171 7.449091 6.136059 17 C 11.115260 10.264912 8.908883 8.329098 6.959752 18 C 12.462618 11.570757 10.222521 9.694280 8.333423 19 C 12.928966 11.921867 10.607822 10.251051 8.943519 20 C 12.121462 11.026308 9.755380 9.557788 8.325903 21 C 10.730944 9.645939 8.367781 8.169900 6.951115 22 H 10.189767 9.024528 7.802866 7.774423 6.661751 23 H 12.654985 11.489714 10.269037 10.200424 9.033490 24 H 14.006299 12.985243 11.677726 11.336120 10.029992 25 H 13.232649 12.407365 11.049394 10.427852 9.046316 26 H 10.889619 10.158417 8.795696 8.060823 6.669162 27 H 7.773721 6.619862 5.387069 5.408167 4.396657 28 H 4.887051 4.588756 3.399704 2.147700 1.085082 29 H 2.551637 2.743639 2.168985 1.083942 2.142387 30 H 1.091426 2.013367 3.263875 3.904189 5.289523 31 H 1.097842 2.089470 2.721074 2.829556 4.161247 32 H 1.097836 2.089456 2.720572 2.829138 4.160786 6 7 8 9 10 6 C 0.000000 7 C 1.405400 0.000000 8 C 2.432390 1.387378 0.000000 9 H 3.421612 2.159854 1.085371 0.000000 10 H 2.164463 1.086093 2.134319 2.473363 0.000000 11 C 1.471650 2.506937 3.782799 4.664887 2.731162 12 C 2.611971 3.091065 4.477997 5.141841 2.770333 13 C 3.654949 4.386697 5.762582 6.483127 4.136927 14 O 3.580089 4.665986 5.949847 6.825824 4.726197 15 N 2.427660 3.705317 4.859509 5.825532 4.046312 16 C 5.087853 5.692443 7.079659 7.709732 5.273094 17 C 6.091501 6.876912 8.253465 8.959510 6.567701 18 C 7.414797 8.108306 9.494204 10.136390 7.695643 19 C 7.868777 8.344366 9.723469 10.237033 7.763779 20 C 7.127351 7.406406 8.757461 9.171658 6.711715 21 C 5.737478 6.031370 7.392161 7.848801 5.378101 22 H 5.347819 5.404259 6.715373 7.060583 4.623464 23 H 7.764628 7.870972 9.174514 9.473783 7.067468 24 H 8.949420 9.394912 10.768839 11.250759 8.779088 25 H 8.230648 9.019962 10.398842 11.088082 8.672346 26 H 5.995289 6.964421 8.302240 9.105552 6.822332 27 H 3.021741 2.995779 4.332852 4.788555 2.315616 28 H 2.148727 3.390669 3.868264 4.953482 4.296878 29 H 3.409546 3.872917 3.412394 4.301452 4.958956 30 H 6.040868 5.625232 4.354753 4.411634 6.488984 31 H 5.125714 5.044347 4.025576 4.451118 6.030941 32 H 5.125026 5.043507 4.024839 4.450196 6.029533 11 12 13 14 15 11 C 0.000000 12 C 1.427568 0.000000 13 C 2.212457 1.367262 0.000000 14 O 2.168711 2.214190 1.354790 0.000000 15 N 1.322727 2.266130 2.247223 1.393985 0.000000 16 C 3.666518 2.601997 1.461864 2.407286 3.612233 17 C 4.621807 3.818391 2.490913 2.801162 4.186956 18 C 5.954148 5.018342 3.767151 4.194067 5.578467 19 C 6.468539 5.305912 4.269378 5.040401 6.357039 20 C 5.830352 4.515382 3.765549 4.835293 5.998883 21 C 4.460832 3.125810 2.487744 3.694453 4.734006 22 H 4.254754 2.830450 2.704015 4.045689 4.825595 23 H 6.563782 5.179784 4.634134 5.798083 6.881153 24 H 7.553990 6.376368 5.355865 6.101296 7.431855 25 H 6.759292 5.947847 4.636811 4.827769 6.219723 26 H 4.541166 4.061759 2.700297 2.448984 3.812586 27 H 2.256537 1.078682 2.197209 3.260493 3.304371 28 H 2.697707 4.124907 4.647467 3.903487 2.520305 29 H 4.639153 5.975334 6.811755 6.274386 4.881434 30 H 7.502334 8.565232 9.695185 9.481429 8.140156 31 H 6.512636 7.699982 8.707653 8.342281 6.976760 32 H 6.511840 7.705645 8.710080 8.337865 6.969053 16 17 18 19 20 16 C 0.000000 17 C 1.405159 0.000000 18 C 2.426672 1.392944 0.000000 19 C 2.807518 2.420079 1.396300 0.000000 20 C 2.428019 2.792172 2.415126 1.397133 0.000000 21 C 1.405168 2.421418 2.788850 2.418080 1.391961 22 H 2.161932 3.408051 3.874991 3.399834 2.148128 23 H 3.409496 3.878701 3.401821 2.158096 1.086535 24 H 3.894005 3.404443 2.157843 1.086487 2.157893 25 H 3.408028 2.147780 1.086536 2.156764 3.401588 26 H 2.155594 1.084691 2.154792 3.404222 3.876858 27 H 3.040946 4.404435 5.433784 5.448629 4.425403 28 H 6.079695 6.703436 8.095903 8.858473 8.403018 29 H 8.273250 9.048934 10.432795 11.080434 10.464509 30 H 11.117403 12.120992 13.454826 13.870470 13.011753 31 H 10.152028 11.047879 12.407357 12.936189 12.188750 32 H 10.156760 11.051097 12.412376 12.944072 12.198134 21 22 23 24 25 21 C 0.000000 22 H 1.086155 0.000000 23 H 2.147961 2.466986 0.000000 24 H 3.402399 4.295770 2.488263 0.000000 25 H 3.875380 4.961525 4.302480 2.487612 0.000000 26 H 3.403477 4.303720 4.963382 4.301917 2.476415 27 H 3.070695 2.416088 4.882013 6.467466 6.445877 28 H 7.072587 6.947711 9.206767 9.938184 8.703232 29 H 9.086106 8.754047 11.153325 12.166833 11.100772 30 H 11.626519 11.029135 13.495499 14.941308 14.248974 31 H 10.801770 10.319481 12.767335 14.016126 13.137595 32 H 10.809862 10.328744 12.778665 14.024898 13.141572 26 27 28 29 30 26 H 0.000000 27 H 4.847497 0.000000 28 H 6.254550 4.871211 0.000000 29 H 8.676979 6.421812 2.458717 0.000000 30 H 11.930233 8.619471 5.975650 3.635730 0.000000 31 H 10.764611 7.920203 4.686199 2.348117 1.785603 32 H 10.765089 7.932061 4.686034 2.348344 1.785622 31 32 31 H 0.000000 32 H 1.789693 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736111 0.212066 0.018793 2 8 0 -5.749691 -0.808789 0.002147 3 6 0 -4.437488 -0.440727 0.000457 4 6 0 -3.978897 0.883658 0.014904 5 6 0 -2.609999 1.141781 0.011966 6 6 0 -1.671102 0.101002 -0.005612 7 6 0 -2.148678 -1.220686 -0.020244 8 6 0 -3.509274 -1.491955 -0.017201 9 1 0 -3.879987 -2.511988 -0.028813 10 1 0 -1.449801 -2.051908 -0.035730 11 6 0 -0.228252 0.390702 -0.008988 12 6 0 0.863833 -0.528628 0.002458 13 6 0 1.980366 0.260488 -0.005069 14 8 0 1.598107 1.560147 -0.019917 15 7 0 0.206408 1.639898 -0.022601 16 6 0 3.415343 -0.018543 0.000576 17 6 0 4.348876 1.031687 0.002604 18 6 0 5.714560 0.757520 0.008485 19 6 0 6.169628 -0.562536 0.012597 20 6 0 5.247321 -1.611977 0.010488 21 6 0 3.881378 -1.344172 0.004380 22 1 0 3.172084 -2.166745 0.001812 23 1 0 5.592808 -2.642117 0.013338 24 1 0 7.235494 -0.773155 0.017292 25 1 0 6.425747 1.578965 0.010013 26 1 0 3.996003 2.057371 -0.000338 27 1 0 0.821927 -1.606390 0.017550 28 1 0 -2.257523 2.167951 0.023732 29 1 0 -4.674174 1.715117 0.028960 30 1 0 -7.698411 -0.302893 0.016499 31 1 0 -6.658966 0.832793 0.921014 32 1 0 -6.666412 0.854755 -0.868528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727451 0.1266321 0.1182811 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6387837146 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000012 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470042 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013765 -0.000001800 -0.000010247 2 8 -0.000008518 0.000002188 -0.000015542 3 6 0.000011421 -0.000005387 0.000015581 4 6 0.000007567 0.000006174 0.000003755 5 6 -0.000003805 -0.000005434 0.000000291 6 6 0.000003256 -0.000007973 -0.000012614 7 6 -0.000001549 -0.000005423 0.000005192 8 6 0.000001696 -0.000000359 0.000011450 9 1 0.000002322 0.000001460 0.000000310 10 1 0.000001412 0.000003786 -0.000002458 11 6 0.000005748 0.000049628 0.000037363 12 6 -0.000012487 -0.000017987 -0.000007404 13 6 -0.000001882 0.000017792 -0.000020751 14 8 0.000005173 -0.000013038 0.000037774 15 7 -0.000008716 -0.000008242 -0.000062869 16 6 -0.000009958 -0.000001987 0.000020353 17 6 0.000005059 -0.000005232 -0.000005728 18 6 0.000001217 0.000001379 -0.000000740 19 6 -0.000000359 0.000002427 -0.000005316 20 6 -0.000003807 0.000001766 -0.000001676 21 6 0.000000073 -0.000006165 0.000004513 22 1 -0.000000845 0.000008845 -0.000004200 23 1 0.000003424 -0.000000913 0.000001851 24 1 0.000001926 -0.000001264 0.000000349 25 1 0.000000343 -0.000000610 0.000005002 26 1 -0.000003677 0.000000292 -0.000001088 27 1 0.000016916 -0.000014226 0.000009860 28 1 0.000001177 -0.000000714 0.000000106 29 1 0.000001085 -0.000000051 0.000002185 30 1 0.000000804 0.000001806 -0.000005339 31 1 0.000000142 -0.000000961 -0.000000056 32 1 -0.000001394 0.000000220 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062869 RMS 0.000012090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036200 RMS 0.000007233 Search for a local minimum. Step number 12 out of a maximum of 172 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 5 6 7 8 9 10 11 12 DE= -2.18D-07 DEPred=-2.82D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 7.56D-03 DXMaxT set to 2.00D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00080 0.00229 0.00369 0.01273 0.01283 Eigenvalues --- 0.01314 0.01382 0.01395 0.01569 0.01627 Eigenvalues --- 0.01720 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01769 0.01783 0.01816 0.02073 Eigenvalues --- 0.04308 0.04789 0.09639 0.10268 0.12718 Eigenvalues --- 0.15338 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16022 0.16042 Eigenvalues --- 0.16366 0.16490 0.18449 0.21693 0.21989 Eigenvalues --- 0.22012 0.22547 0.23071 0.23551 0.24060 Eigenvalues --- 0.24758 0.24937 0.25274 0.25450 0.26689 Eigenvalues --- 0.28378 0.30535 0.32464 0.33192 0.34695 Eigenvalues --- 0.34783 0.34801 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34834 0.34845 Eigenvalues --- 0.34884 0.34982 0.36024 0.37998 0.38099 Eigenvalues --- 0.38262 0.38452 0.38819 0.40144 0.40591 Eigenvalues --- 0.41591 0.41751 0.41787 0.41790 0.41794 Eigenvalues --- 0.41816 0.42493 0.46843 0.48742 0.52128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.91019295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19061 0.07758 -0.30776 -0.01631 0.04320 RFO-DIIS coefs: -0.00276 0.00932 0.01621 -0.01008 Iteration 1 RMS(Cart)= 0.00138475 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68278 0.00001 -0.00001 0.00004 0.00003 2.68280 R2 2.06250 0.00000 0.00000 -0.00000 0.00000 2.06250 R3 2.07462 -0.00000 0.00001 -0.00001 -0.00000 2.07462 R4 2.07461 -0.00000 0.00001 -0.00001 -0.00000 2.07461 R5 2.57541 0.00004 0.00002 0.00008 0.00009 2.57550 R6 2.64866 0.00001 0.00001 0.00000 0.00002 2.64867 R7 2.65032 0.00001 -0.00003 0.00004 0.00001 2.65033 R8 2.63244 -0.00000 0.00001 -0.00001 -0.00001 2.63243 R9 2.04835 -0.00000 0.00000 -0.00001 -0.00001 2.04835 R10 2.64903 -0.00000 0.00002 -0.00002 -0.00000 2.64903 R11 2.05051 0.00000 0.00000 -0.00000 0.00000 2.05051 R12 2.65582 -0.00000 0.00003 -0.00003 0.00000 2.65583 R13 2.78102 0.00000 -0.00002 0.00005 0.00004 2.78105 R14 2.62176 0.00000 0.00000 0.00001 0.00001 2.62178 R15 2.05242 -0.00000 0.00002 -0.00003 -0.00001 2.05241 R16 2.05105 -0.00000 0.00001 -0.00002 -0.00001 2.05105 R17 2.69771 0.00000 -0.00005 0.00005 -0.00000 2.69771 R18 2.49959 0.00000 0.00003 -0.00000 0.00003 2.49962 R19 2.58375 -0.00001 0.00012 -0.00013 -0.00001 2.58374 R20 2.03841 -0.00000 0.00001 -0.00001 -0.00000 2.03841 R21 2.56018 -0.00001 0.00000 -0.00002 -0.00002 2.56017 R22 2.76252 0.00001 -0.00008 0.00010 0.00003 2.76255 R23 2.63425 0.00004 0.00013 -0.00000 0.00013 2.63438 R24 2.65537 0.00000 0.00003 -0.00002 0.00001 2.65538 R25 2.65538 -0.00000 0.00004 -0.00004 0.00000 2.65539 R26 2.63228 0.00000 0.00001 -0.00000 0.00000 2.63229 R27 2.04977 -0.00000 -0.00002 0.00001 -0.00002 2.04975 R28 2.63862 -0.00000 0.00001 -0.00003 -0.00002 2.63861 R29 2.05326 0.00000 -0.00001 0.00001 -0.00000 2.05325 R30 2.64020 0.00000 0.00001 -0.00001 -0.00000 2.64020 R31 2.05316 0.00000 0.00001 -0.00000 0.00001 2.05317 R32 2.63043 -0.00000 -0.00002 0.00001 -0.00002 2.63041 R33 2.05325 0.00000 -0.00000 0.00000 -0.00000 2.05325 R34 2.05253 -0.00000 -0.00000 -0.00001 -0.00001 2.05252 A1 1.84764 0.00001 -0.00000 0.00004 0.00003 1.84767 A2 1.94699 -0.00000 0.00001 -0.00002 -0.00001 1.94698 A3 1.94698 -0.00000 0.00002 -0.00003 -0.00001 1.94697 A4 1.90758 -0.00000 -0.00000 -0.00000 -0.00001 1.90758 A5 1.90762 -0.00000 -0.00001 -0.00000 -0.00001 1.90761 A6 1.90580 -0.00000 -0.00002 0.00001 -0.00000 1.90579 A7 2.06556 0.00003 -0.00004 0.00015 0.00011 2.06566 A8 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A9 2.02064 0.00001 0.00001 -0.00000 0.00001 2.02065 A10 2.08499 -0.00001 0.00001 -0.00003 -0.00002 2.08497 A11 2.09046 0.00000 0.00003 -0.00001 0.00001 2.09047 A12 2.11189 0.00000 -0.00000 0.00001 0.00000 2.11189 A13 2.08084 -0.00000 -0.00002 0.00000 -0.00002 2.08082 A14 2.11838 0.00000 -0.00003 0.00003 0.00000 2.11839 A15 2.08797 -0.00000 -0.00000 0.00001 0.00000 2.08797 A16 2.07683 -0.00000 0.00004 -0.00004 -0.00000 2.07683 A17 2.06095 0.00000 -0.00001 0.00001 -0.00001 2.06094 A18 2.10661 0.00000 0.00011 -0.00007 0.00004 2.10665 A19 2.11562 -0.00000 -0.00009 0.00006 -0.00003 2.11559 A20 2.11427 -0.00000 0.00004 -0.00003 0.00001 2.11428 A21 2.09582 -0.00000 -0.00003 0.00000 -0.00002 2.09579 A22 2.07310 0.00000 -0.00001 0.00003 0.00001 2.07311 A23 2.09732 0.00000 -0.00003 0.00003 -0.00000 2.09732 A24 2.06975 -0.00000 -0.00001 0.00001 0.00000 2.06975 A25 2.11612 -0.00000 0.00004 -0.00004 -0.00000 2.11612 A26 2.24367 -0.00001 0.00000 -0.00004 -0.00004 2.24363 A27 2.10379 -0.00001 0.00004 -0.00008 -0.00004 2.10375 A28 1.93572 0.00002 -0.00005 0.00012 0.00007 1.93580 A29 1.82657 -0.00000 0.00002 -0.00005 -0.00002 1.82654 A30 2.23170 0.00002 0.00020 -0.00002 0.00018 2.23188 A31 2.22492 -0.00002 -0.00023 0.00007 -0.00016 2.22476 A32 1.90002 0.00001 0.00004 -0.00001 0.00003 1.90005 A33 2.33424 -0.00002 0.00015 -0.00020 -0.00005 2.33419 A34 2.04892 0.00001 -0.00019 0.00022 0.00003 2.04895 A35 1.91410 0.00001 -0.00011 0.00012 0.00002 1.91411 A36 1.84837 -0.00003 0.00009 -0.00018 -0.00009 1.84827 A37 2.10538 -0.00001 -0.00010 0.00005 -0.00006 2.10533 A38 2.10092 0.00000 0.00004 -0.00002 0.00003 2.10094 A39 2.07688 0.00000 0.00006 -0.00003 0.00003 2.07692 A40 2.09932 -0.00000 -0.00005 0.00003 -0.00002 2.09929 A41 2.08359 -0.00000 -0.00002 -0.00001 -0.00002 2.08357 A42 2.10028 0.00000 0.00007 -0.00002 0.00005 2.10032 A43 2.10090 -0.00000 -0.00000 -0.00001 -0.00001 2.10088 A44 2.08626 0.00001 0.00003 0.00003 0.00006 2.08632 A45 2.09603 -0.00000 -0.00003 -0.00002 -0.00005 2.09598 A46 2.08860 0.00000 0.00005 -0.00001 0.00003 2.08863 A47 2.09787 -0.00000 -0.00003 0.00000 -0.00003 2.09784 A48 2.09672 -0.00000 -0.00001 0.00001 -0.00001 2.09671 A49 2.09820 -0.00000 -0.00002 0.00001 -0.00001 2.09820 A50 2.09699 -0.00000 -0.00001 -0.00002 -0.00003 2.09696 A51 2.08800 0.00000 0.00002 0.00001 0.00004 2.08803 A52 2.10247 -0.00000 -0.00003 0.00001 -0.00002 2.10245 A53 2.09194 -0.00001 -0.00005 0.00000 -0.00005 2.09189 A54 2.08878 0.00001 0.00008 -0.00001 0.00007 2.08885 D1 3.14099 0.00000 0.00008 0.00004 0.00012 3.14111 D2 -1.06891 0.00000 0.00008 0.00005 0.00013 -1.06879 D3 1.06768 -0.00000 0.00008 0.00003 0.00011 1.06779 D4 0.00075 0.00000 0.00011 -0.00006 0.00005 0.00080 D5 -3.14086 -0.00000 0.00019 -0.00026 -0.00007 -3.14093 D6 3.14126 -0.00000 0.00005 -0.00011 -0.00005 3.14120 D7 0.00027 -0.00000 0.00005 -0.00012 -0.00007 0.00020 D8 -0.00031 0.00000 -0.00003 0.00010 0.00007 -0.00024 D9 -3.14130 0.00000 -0.00004 0.00009 0.00005 -3.14124 D10 -3.14151 0.00000 -0.00005 0.00011 0.00006 -3.14146 D11 0.00062 0.00000 -0.00006 0.00009 0.00003 0.00065 D12 0.00006 -0.00000 0.00003 -0.00009 -0.00005 0.00000 D13 -3.14100 -0.00000 0.00002 -0.00011 -0.00008 -3.14108 D14 0.00032 -0.00000 0.00000 -0.00006 -0.00006 0.00026 D15 -3.14100 -0.00000 -0.00000 -0.00002 -0.00002 -3.14102 D16 3.14131 -0.00000 0.00001 -0.00005 -0.00004 3.14127 D17 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -0.00007 0.00000 0.00003 0.00000 0.00003 -0.00003 D19 3.14119 0.00000 -0.00001 0.00009 0.00008 3.14128 D20 3.14125 0.00000 0.00003 -0.00004 -0.00000 3.14125 D21 -0.00067 0.00000 -0.00001 0.00005 0.00005 -0.00062 D22 -0.00019 -0.00000 -0.00003 0.00001 -0.00002 -0.00021 D23 3.13980 0.00000 0.00000 0.00010 0.00011 3.13991 D24 -3.14145 -0.00000 0.00001 -0.00008 -0.00007 -3.14152 D25 -0.00146 0.00000 0.00004 0.00001 0.00005 -0.00140 D26 3.11629 0.00001 0.00057 0.00102 0.00159 3.11787 D27 -0.02382 -0.00001 0.00049 0.00029 0.00078 -0.02304 D28 -0.02565 0.00001 0.00053 0.00111 0.00164 -0.02401 D29 3.11743 -0.00001 0.00045 0.00038 0.00083 3.11827 D30 0.00020 0.00000 -0.00000 0.00003 0.00003 0.00023 D31 3.14124 0.00000 0.00001 0.00005 0.00006 3.14130 D32 -3.13982 -0.00000 -0.00003 -0.00006 -0.00009 -3.13991 D33 0.00122 -0.00000 -0.00002 -0.00004 -0.00006 0.00116 D34 -3.14006 -0.00000 0.00025 -0.00075 -0.00050 -3.14056 D35 -0.00216 -0.00000 -0.00003 -0.00004 -0.00006 -0.00222 D36 0.00017 0.00001 0.00032 -0.00008 0.00024 0.00041 D37 3.13806 0.00001 0.00004 0.00064 0.00068 3.13874 D38 3.14007 0.00000 -0.00017 0.00064 0.00047 3.14054 D39 -0.00028 -0.00001 -0.00023 0.00003 -0.00020 -0.00048 D40 0.00003 -0.00001 -0.00027 0.00009 -0.00018 -0.00015 D41 3.14071 -0.00000 0.00004 0.00010 0.00014 3.14085 D42 -3.13788 -0.00001 -0.00000 -0.00062 -0.00062 -3.13850 D43 0.00280 -0.00000 0.00031 -0.00061 -0.00030 0.00249 D44 -0.00020 0.00000 0.00014 -0.00008 0.00006 -0.00014 D45 -3.14105 -0.00000 -0.00012 -0.00008 -0.00019 -3.14124 D46 -3.13089 -0.00001 -0.00285 0.00008 -0.00277 -3.13366 D47 0.01044 -0.00001 -0.00284 0.00017 -0.00266 0.00778 D48 0.00973 -0.00000 -0.00252 0.00008 -0.00244 0.00730 D49 -3.13212 -0.00000 -0.00250 0.00018 -0.00233 -3.13445 D50 0.00030 0.00000 0.00006 0.00003 0.00009 0.00039 D51 3.14118 0.00000 0.00006 0.00011 0.00016 3.14134 D52 -0.00029 0.00000 0.00000 0.00014 0.00015 -0.00015 D53 -0.00015 0.00000 0.00004 0.00001 0.00005 -0.00010 D54 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14159 D55 -3.14098 -0.00000 -0.00001 -0.00017 -0.00019 -3.14117 D56 0.00139 -0.00000 0.00019 -0.00060 -0.00041 0.00099 D57 0.00035 -0.00000 -0.00000 -0.00008 -0.00008 0.00027 D58 -3.14046 -0.00000 0.00020 -0.00050 -0.00030 -3.14076 D59 -0.00015 0.00000 -0.00009 0.00011 0.00002 -0.00012 D60 -3.14157 0.00000 -0.00013 0.00006 -0.00007 3.14154 D61 3.14133 0.00000 -0.00003 0.00007 0.00004 3.14136 D62 -0.00010 -0.00000 -0.00008 0.00002 -0.00006 -0.00016 D63 0.00025 -0.00000 0.00009 -0.00016 -0.00007 0.00018 D64 -3.14147 -0.00000 0.00012 -0.00016 -0.00004 -3.14151 D65 -3.14151 -0.00000 0.00013 -0.00011 0.00002 -3.14149 D66 -0.00005 -0.00000 0.00016 -0.00011 0.00005 0.00001 D67 -0.00005 0.00000 -0.00004 0.00009 0.00005 -0.00000 D68 3.14125 0.00000 0.00002 0.00008 0.00010 3.14135 D69 -3.14151 0.00000 -0.00008 0.00009 0.00002 -3.14150 D70 -0.00021 0.00000 -0.00001 0.00008 0.00007 -0.00014 D71 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D72 3.14056 0.00000 -0.00020 0.00045 0.00025 3.14081 D73 -3.14155 0.00000 -0.00007 0.00004 -0.00003 -3.14158 D74 -0.00074 0.00000 -0.00027 0.00046 0.00019 -0.00055 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-1.072142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391991 0.053341 -0.152238 2 8 0 0.282455 -0.355096 1.202999 3 6 0 1.366869 -0.203218 2.014456 4 6 0 2.597853 0.332355 1.611501 5 6 0 3.639268 0.440448 2.530349 6 6 0 3.485882 0.023046 3.859748 7 6 0 2.245022 -0.511743 4.246300 8 6 0 1.199340 -0.624854 3.341539 9 1 0 0.240441 -1.037845 3.638145 10 1 0 2.091092 -0.846699 5.267915 11 6 0 4.596230 0.143709 4.818068 12 6 0 4.617027 -0.199973 6.203490 13 6 0 5.882440 0.110474 6.617903 14 8 0 6.578859 0.604889 5.566243 15 7 0 5.766811 0.624683 4.433296 16 6 0 6.577933 0.015162 7.900202 17 6 0 7.914001 0.432782 8.022680 18 6 0 8.569677 0.339017 9.248077 19 6 0 7.906648 -0.170314 10.366379 20 6 0 6.578178 -0.587576 10.252198 21 6 0 5.917833 -0.496487 9.030241 22 1 0 4.885289 -0.824072 8.951132 23 1 0 6.054874 -0.985339 11.117355 24 1 0 8.420777 -0.242115 11.320830 25 1 0 9.602855 0.665413 9.329116 26 1 0 8.429500 0.828727 7.154333 27 1 0 3.814575 -0.610274 6.796177 28 1 0 4.591104 0.855911 2.216023 29 1 0 2.754639 0.666249 0.592259 30 1 0 -0.577762 -0.157232 -0.606605 31 1 0 0.605370 1.127147 -0.233872 32 1 0 1.170903 -0.510705 -0.681755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419677 0.000000 3 C 2.389722 1.362896 0.000000 4 C 2.838037 2.449598 1.401618 0.000000 5 C 4.229767 3.696342 2.417488 1.393022 0.000000 6 C 5.066469 4.178906 2.818956 2.436982 1.401804 7 C 4.806265 3.624623 2.418154 2.789114 2.407297 8 C 3.649416 2.342392 1.402495 2.421801 2.783190 9 H 3.947234 2.529397 2.145182 3.397370 3.868408 10 H 5.751093 4.476202 3.394637 3.875092 3.398215 11 C 6.510587 5.650327 4.290615 3.783011 2.497497 12 C 7.636123 6.619478 5.302032 5.044482 3.854623 13 C 8.716829 7.803703 6.456044 5.991811 4.674271 14 O 8.442900 7.720374 6.358700 5.618066 4.229053 15 N 7.088176 6.439949 5.088781 4.253266 2.860348 16 C 10.154267 9.199058 7.864152 7.449121 6.136118 17 C 11.115480 10.264955 8.908882 8.329149 6.959821 18 C 12.462828 11.570788 10.222511 9.694329 8.333492 19 C 12.929091 11.921829 10.607752 10.251042 8.943542 20 C 12.121550 11.026250 9.755300 9.557767 8.325923 21 C 10.731037 9.645890 8.367707 8.169880 6.951137 22 H 10.189746 9.024389 7.802705 7.774308 6.661684 23 H 12.655070 11.489668 10.268976 10.200420 9.033531 24 H 14.006427 12.985206 11.677659 11.336116 10.030019 25 H 13.232941 12.407461 11.049445 10.427970 9.046448 26 H 10.889846 10.158452 8.795680 8.060860 6.669206 27 H 7.773991 6.620018 5.387190 5.408311 4.396822 28 H 4.887262 4.588814 3.399717 2.147698 1.085082 29 H 2.551870 2.743692 2.168992 1.083938 2.142369 30 H 1.091426 2.013402 3.263996 3.904385 5.289711 31 H 1.097841 2.089477 2.721163 2.829679 4.161371 32 H 1.097835 2.089462 2.720755 2.829481 4.161145 6 7 8 9 10 6 C 0.000000 7 C 1.405402 0.000000 8 C 2.432404 1.387385 0.000000 9 H 3.421620 2.159857 1.085368 0.000000 10 H 2.164446 1.086087 2.134329 2.473377 0.000000 11 C 1.471670 2.506934 3.782815 4.664889 2.731115 12 C 2.611964 3.090987 4.477932 5.141744 2.770181 13 C 3.654936 4.386624 5.762525 6.483036 4.136783 14 O 3.580108 4.665968 5.949857 6.825810 4.726115 15 N 2.427666 3.705325 4.859534 5.825550 4.046290 16 C 5.087840 5.692341 7.079569 7.709589 5.272901 17 C 6.091480 6.876809 8.253384 8.959376 6.567502 18 C 7.414776 8.108195 9.494109 10.136235 7.695433 19 C 7.868724 8.344217 9.723321 10.236820 7.763539 20 C 7.127312 7.406268 8.757312 9.171443 6.711496 21 C 5.737447 6.031241 7.392022 7.848602 5.377890 22 H 5.347723 5.404073 6.715165 7.060322 4.623217 23 H 7.764626 7.870874 9.174392 9.473593 7.067300 24 H 8.949371 9.394766 10.768692 11.250544 8.778851 25 H 8.230674 9.019891 10.398795 11.087968 8.672164 26 H 5.995229 6.964286 8.302138 9.105402 6.822099 27 H 3.021878 2.995843 4.332920 4.788572 2.315573 28 H 2.148723 3.390664 3.868270 4.953484 4.296857 29 H 3.409532 3.872905 3.412396 4.301459 4.958938 30 H 6.041027 5.625342 4.354837 4.411671 6.489078 31 H 5.125828 5.044438 4.025651 4.451166 6.031011 32 H 5.125355 5.043755 4.025014 4.450300 6.029777 11 12 13 14 15 11 C 0.000000 12 C 1.427566 0.000000 13 C 2.212430 1.367255 0.000000 14 O 2.168702 2.214197 1.354781 0.000000 15 N 1.322741 2.266197 2.247285 1.394053 0.000000 16 C 3.666500 2.601974 1.461878 2.407310 3.612323 17 C 4.621764 3.818360 2.490887 2.801126 4.186995 18 C 5.954108 5.018313 3.767133 4.194037 5.578511 19 C 6.468480 5.305858 4.269348 5.040364 6.357075 20 C 5.830323 4.515350 3.765558 4.835302 5.998959 21 C 4.460816 3.125786 2.487775 3.694490 4.734103 22 H 4.254688 2.830371 2.704005 4.045686 4.825641 23 H 6.563794 5.179794 4.634178 5.798122 6.881264 24 H 7.553935 6.376320 5.355838 6.101258 7.431891 25 H 6.759291 5.947850 4.636822 4.827777 6.219803 26 H 4.541072 4.061684 2.700214 2.448878 3.812557 27 H 2.256632 1.078681 2.197118 3.260464 3.304474 28 H 2.697758 4.124980 4.647555 3.903608 2.520328 29 H 4.639178 5.975344 6.811784 6.274467 4.881441 30 H 7.502523 8.565341 9.695329 9.481672 8.140369 31 H 6.512773 7.700277 8.707922 8.342461 6.976775 32 H 6.512233 7.705772 8.710307 8.338346 6.969593 16 17 18 19 20 16 C 0.000000 17 C 1.405164 0.000000 18 C 2.426663 1.392947 0.000000 19 C 2.807474 2.420063 1.396290 0.000000 20 C 2.427999 2.792187 2.415140 1.397131 0.000000 21 C 1.405170 2.421447 2.788870 2.418065 1.391953 22 H 2.161900 3.408050 3.875005 3.399843 2.148157 23 H 3.409496 3.878716 3.401816 2.158077 1.086535 24 H 3.893965 3.404424 2.157821 1.086490 2.157890 25 H 3.408046 2.147818 1.086535 2.156728 3.401578 26 H 2.155576 1.084683 2.154815 3.404218 3.876864 27 H 3.040755 4.404267 5.433596 5.448391 4.425167 28 H 6.079823 6.703577 8.096049 8.858571 8.403108 29 H 8.273302 9.049015 10.432877 11.080453 10.464509 30 H 11.117530 12.121168 13.454987 13.870536 13.011775 31 H 10.152398 11.048478 12.408009 12.936668 12.189027 32 H 10.156894 11.051096 12.412310 12.944010 12.198191 21 22 23 24 25 21 C 0.000000 22 H 1.086148 0.000000 23 H 2.147976 2.467074 0.000000 24 H 3.402386 4.295791 2.488229 0.000000 25 H 3.875400 4.961539 4.302436 2.487537 0.000000 26 H 3.403482 4.303680 4.963388 4.301915 2.476513 27 H 3.070453 2.415775 4.881822 6.467235 6.445723 28 H 7.072676 6.947703 9.206874 9.938288 8.703449 29 H 9.086104 8.753941 11.153337 12.166860 11.100934 30 H 11.626549 11.029050 13.495512 14.941373 14.249220 31 H 10.801955 10.319363 12.767538 14.016654 13.138443 32 H 10.810014 10.328958 12.778789 14.024795 13.141484 26 27 28 29 30 26 H 0.000000 27 H 4.847322 0.000000 28 H 6.254672 4.871397 0.000000 29 H 8.677053 6.421960 2.458695 0.000000 30 H 11.930425 8.619690 5.975857 3.635973 0.000000 31 H 10.765297 7.920809 4.686323 2.348250 1.785598 32 H 10.765016 7.932111 4.686420 2.348735 1.785615 31 32 31 H 0.000000 32 H 1.789689 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736286 0.211846 0.017381 2 8 0 -5.749696 -0.808870 0.001109 3 6 0 -4.437460 -0.440739 -0.000095 4 6 0 -3.978914 0.883667 0.014567 5 6 0 -2.610029 1.141851 0.012196 6 6 0 -1.671076 0.101117 -0.004949 7 6 0 -2.148593 -1.220592 -0.019773 8 6 0 -3.509184 -1.491929 -0.017312 9 1 0 -3.879840 -2.511978 -0.029018 10 1 0 -1.449662 -2.051768 -0.034836 11 6 0 -0.228208 0.390833 -0.007624 12 6 0 0.863844 -0.528548 0.002563 13 6 0 1.980380 0.260557 -0.004199 14 8 0 1.598171 1.560237 -0.017670 15 7 0 0.206408 1.640072 -0.020115 16 6 0 3.415352 -0.018578 0.000747 17 6 0 4.348909 1.031640 0.000570 18 6 0 5.714589 0.757424 0.005603 19 6 0 6.169586 -0.562642 0.011019 20 6 0 5.247257 -1.612063 0.011165 21 6 0 3.881325 -1.344227 0.005944 22 1 0 3.171951 -2.166727 0.005363 23 1 0 5.592755 -2.642196 0.015136 24 1 0 7.235453 -0.773286 0.015010 25 1 0 6.425858 1.578799 0.005356 26 1 0 3.996029 2.057308 -0.003422 27 1 0 0.822096 -1.606338 0.016002 28 1 0 -2.257602 2.168036 0.024107 29 1 0 -4.674215 1.715104 0.028340 30 1 0 -7.698524 -0.303230 0.014857 31 1 0 -6.659484 0.832665 0.919567 32 1 0 -6.666420 0.854464 -0.869976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726821 0.1266317 0.1182802 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6323656153 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470148 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003380 0.000000572 0.000003940 2 8 0.000007528 -0.000001677 0.000005608 3 6 -0.000007965 0.000006866 -0.000005747 4 6 -0.000001840 -0.000001366 0.000000470 5 6 -0.000000706 -0.000000600 0.000004788 6 6 -0.000002799 0.000005462 0.000001087 7 6 -0.000002900 0.000000573 -0.000001201 8 6 0.000004870 -0.000003050 0.000003910 9 1 0.000000905 -0.000000211 0.000000719 10 1 -0.000001966 0.000002397 0.000000165 11 6 0.000007784 -0.000011670 -0.000009246 12 6 -0.000004457 0.000005855 0.000002180 13 6 0.000008307 0.000004204 -0.000022785 14 8 0.000004515 0.000001780 0.000020904 15 7 -0.000020298 -0.000003957 -0.000000111 16 6 0.000000453 0.000001933 0.000006271 17 6 -0.000003809 -0.000006110 0.000005114 18 6 0.000003009 -0.000000699 -0.000005927 19 6 0.000001384 0.000000748 0.000005717 20 6 -0.000002155 -0.000000871 0.000003494 21 6 0.000002303 0.000002442 -0.000008364 22 1 -0.000003590 0.000003528 0.000001996 23 1 0.000000485 -0.000001406 0.000000208 24 1 -0.000000355 -0.000001008 -0.000000479 25 1 -0.000000021 0.000003184 -0.000000106 26 1 0.000002453 0.000000760 -0.000003693 27 1 0.000003974 -0.000006074 -0.000002613 28 1 0.000001161 -0.000000785 -0.000001138 29 1 -0.000000860 -0.000001081 -0.000004080 30 1 -0.000000081 -0.000000091 -0.000000219 31 1 0.000000267 0.000000138 -0.000000442 32 1 0.000001024 0.000000212 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022785 RMS 0.000005284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015348 RMS 0.000003480 Search for a local minimum. Step number 13 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 DE= -1.06D-07 DEPred=-1.07D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 5.92D-03 DXMaxT set to 2.00D+00 ITU= 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00077 0.00199 0.00369 0.01273 0.01284 Eigenvalues --- 0.01316 0.01392 0.01477 0.01594 0.01671 Eigenvalues --- 0.01732 0.01759 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01769 0.01784 0.01813 0.01830 0.02079 Eigenvalues --- 0.04373 0.04793 0.09638 0.10268 0.12823 Eigenvalues --- 0.15408 0.15943 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16011 0.16033 0.16045 Eigenvalues --- 0.16376 0.16493 0.18505 0.21810 0.22002 Eigenvalues --- 0.22012 0.22674 0.23076 0.23606 0.24052 Eigenvalues --- 0.24787 0.24893 0.25275 0.25597 0.27255 Eigenvalues --- 0.28435 0.30557 0.32538 0.34085 0.34749 Eigenvalues --- 0.34794 0.34802 0.34805 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34844 0.34871 Eigenvalues --- 0.34925 0.35003 0.36435 0.37218 0.38128 Eigenvalues --- 0.38267 0.38406 0.38874 0.40451 0.40667 Eigenvalues --- 0.41566 0.41752 0.41772 0.41789 0.41790 Eigenvalues --- 0.42097 0.42760 0.47047 0.49260 0.54170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.84802868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80383 0.03025 -0.44896 -0.42914 -0.02808 RFO-DIIS coefs: 0.08006 -0.02004 0.00191 0.01255 -0.00237 Iteration 1 RMS(Cart)= 0.00219447 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 -0.00000 -0.00005 0.00005 -0.00000 2.68280 R2 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06250 R3 2.07462 0.00000 0.00001 -0.00001 0.00000 2.07462 R4 2.07461 0.00000 0.00001 -0.00001 0.00000 2.07461 R5 2.57550 -0.00001 0.00003 -0.00005 -0.00002 2.57548 R6 2.64867 -0.00001 0.00001 -0.00001 -0.00000 2.64867 R7 2.65033 0.00000 -0.00005 0.00006 0.00001 2.65034 R8 2.63243 -0.00000 -0.00001 0.00000 -0.00001 2.63242 R9 2.04835 0.00000 -0.00000 0.00001 0.00001 2.04835 R10 2.64903 -0.00000 0.00005 -0.00005 -0.00000 2.64902 R11 2.05051 0.00000 -0.00001 0.00001 0.00000 2.05051 R12 2.65583 -0.00000 0.00004 -0.00004 0.00000 2.65583 R13 2.78105 -0.00001 0.00017 -0.00016 0.00000 2.78106 R14 2.62178 -0.00001 0.00004 -0.00005 -0.00000 2.62178 R15 2.05241 -0.00000 -0.00001 0.00000 -0.00000 2.05240 R16 2.05105 -0.00000 0.00001 -0.00001 -0.00000 2.05105 R17 2.69771 -0.00000 0.00006 -0.00007 -0.00001 2.69770 R18 2.49962 -0.00001 0.00016 -0.00017 -0.00001 2.49961 R19 2.58374 0.00000 0.00009 -0.00008 0.00001 2.58375 R20 2.03841 -0.00000 0.00000 -0.00001 -0.00001 2.03841 R21 2.56017 -0.00001 -0.00005 0.00000 -0.00005 2.56012 R22 2.76255 0.00000 0.00005 -0.00001 0.00004 2.76259 R23 2.63438 0.00001 0.00029 -0.00020 0.00009 2.63447 R24 2.65538 -0.00000 -0.00000 0.00000 0.00000 2.65538 R25 2.65539 -0.00000 0.00001 -0.00001 -0.00000 2.65539 R26 2.63229 -0.00000 0.00002 -0.00001 0.00000 2.63229 R27 2.04975 0.00000 -0.00004 0.00004 0.00000 2.04976 R28 2.63861 0.00001 -0.00003 0.00003 0.00000 2.63861 R29 2.05325 0.00000 -0.00001 0.00002 0.00000 2.05326 R30 2.64020 0.00000 -0.00003 0.00004 0.00001 2.64020 R31 2.05317 -0.00000 0.00002 -0.00001 0.00000 2.05317 R32 2.63041 0.00000 -0.00003 0.00003 0.00000 2.63041 R33 2.05325 0.00000 -0.00001 0.00001 0.00000 2.05325 R34 2.05252 0.00000 -0.00003 0.00003 -0.00000 2.05252 A1 1.84767 0.00000 -0.00007 0.00008 0.00002 1.84769 A2 1.94698 0.00000 0.00002 -0.00002 -0.00000 1.94698 A3 1.94697 0.00000 0.00002 -0.00002 0.00000 1.94697 A4 1.90758 -0.00000 0.00001 -0.00001 -0.00000 1.90757 A5 1.90761 0.00000 0.00001 -0.00001 -0.00000 1.90761 A6 1.90579 -0.00000 0.00002 -0.00003 -0.00001 1.90578 A7 2.06566 -0.00002 -0.00003 0.00001 -0.00002 2.06565 A8 2.17756 -0.00001 -0.00003 -0.00001 -0.00004 2.17752 A9 2.02065 0.00001 0.00002 0.00001 0.00003 2.02068 A10 2.08497 0.00000 0.00001 -0.00000 0.00001 2.08498 A11 2.09047 -0.00000 0.00003 -0.00004 -0.00000 2.09047 A12 2.11189 -0.00000 -0.00002 0.00001 -0.00001 2.11188 A13 2.08082 0.00000 -0.00002 0.00003 0.00001 2.08083 A14 2.11839 -0.00000 -0.00000 0.00000 0.00000 2.11839 A15 2.08797 -0.00000 0.00000 -0.00000 -0.00000 2.08797 A16 2.07683 0.00000 -0.00000 0.00000 -0.00000 2.07683 A17 2.06094 0.00000 -0.00007 0.00008 0.00001 2.06095 A18 2.10665 -0.00001 0.00017 -0.00017 -0.00000 2.10665 A19 2.11559 0.00000 -0.00010 0.00010 -0.00000 2.11559 A20 2.11428 -0.00000 0.00007 -0.00007 -0.00000 2.11428 A21 2.09579 0.00000 -0.00005 0.00005 -0.00000 2.09579 A22 2.07311 -0.00000 -0.00002 0.00002 0.00000 2.07312 A23 2.09732 -0.00000 -0.00004 0.00004 -0.00001 2.09731 A24 2.06975 0.00000 -0.00000 0.00001 0.00001 2.06976 A25 2.11612 -0.00000 0.00004 -0.00005 -0.00000 2.11611 A26 2.24363 0.00001 -0.00003 0.00003 0.00000 2.24363 A27 2.10375 -0.00000 0.00005 -0.00007 -0.00002 2.10373 A28 1.93580 -0.00000 -0.00002 0.00004 0.00002 1.93582 A29 1.82654 -0.00000 -0.00005 0.00003 -0.00002 1.82653 A30 2.23188 0.00000 0.00043 -0.00035 0.00008 2.23196 A31 2.22476 -0.00000 -0.00038 0.00031 -0.00007 2.22469 A32 1.90005 0.00001 0.00018 -0.00015 0.00003 1.90008 A33 2.33419 -0.00001 -0.00014 0.00009 -0.00006 2.33413 A34 2.04895 0.00000 -0.00004 0.00006 0.00002 2.04897 A35 1.91411 -0.00001 -0.00015 0.00013 -0.00002 1.91409 A36 1.84827 0.00001 0.00003 -0.00005 -0.00002 1.84826 A37 2.10533 0.00000 -0.00017 0.00014 -0.00003 2.10530 A38 2.10094 -0.00000 0.00002 -0.00000 0.00001 2.10096 A39 2.07692 0.00000 0.00015 -0.00014 0.00002 2.07693 A40 2.09929 0.00000 -0.00010 0.00009 -0.00000 2.09929 A41 2.08357 -0.00000 -0.00004 0.00002 -0.00002 2.08355 A42 2.10032 -0.00000 0.00014 -0.00012 0.00002 2.10034 A43 2.10088 -0.00000 -0.00005 0.00004 -0.00001 2.10087 A44 2.08632 -0.00000 0.00014 -0.00011 0.00003 2.08635 A45 2.09598 0.00000 -0.00009 0.00007 -0.00002 2.09596 A46 2.08863 -0.00000 0.00012 -0.00011 0.00002 2.08865 A47 2.09784 0.00000 -0.00009 0.00008 -0.00001 2.09783 A48 2.09671 0.00000 -0.00004 0.00003 -0.00001 2.09670 A49 2.09820 -0.00000 -0.00003 0.00003 -0.00001 2.09819 A50 2.09696 0.00000 -0.00005 0.00003 -0.00002 2.09694 A51 2.08803 0.00000 0.00008 -0.00005 0.00002 2.08806 A52 2.10245 0.00000 -0.00010 0.00009 -0.00001 2.10244 A53 2.09189 0.00000 -0.00016 0.00015 -0.00002 2.09187 A54 2.08885 -0.00000 0.00026 -0.00023 0.00003 2.08888 D1 3.14111 -0.00000 0.00003 -0.00005 -0.00002 3.14110 D2 -1.06879 -0.00000 0.00001 -0.00002 -0.00001 -1.06880 D3 1.06779 -0.00000 0.00005 -0.00008 -0.00002 1.06777 D4 0.00080 -0.00000 -0.00004 -0.00004 -0.00008 0.00072 D5 -3.14093 0.00000 -0.00003 0.00006 0.00003 -3.14090 D6 3.14120 0.00000 0.00001 0.00009 0.00010 3.14130 D7 0.00020 0.00000 0.00000 0.00003 0.00003 0.00023 D8 -0.00024 -0.00000 -0.00000 -0.00001 -0.00002 -0.00026 D9 -3.14124 -0.00000 -0.00001 -0.00008 -0.00009 -3.14133 D10 -3.14146 -0.00000 -0.00000 -0.00007 -0.00007 -3.14152 D11 0.00065 -0.00000 -0.00006 -0.00004 -0.00010 0.00055 D12 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 D13 -3.14108 0.00000 -0.00005 0.00006 0.00001 -3.14107 D14 0.00026 0.00000 -0.00003 0.00004 0.00001 0.00027 D15 -3.14102 -0.00000 -0.00001 -0.00006 -0.00007 -3.14109 D16 3.14127 0.00000 -0.00002 0.00010 0.00008 3.14135 D17 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D18 -0.00003 -0.00000 0.00006 -0.00008 -0.00002 -0.00005 D19 3.14128 -0.00000 0.00005 -0.00007 -0.00002 3.14125 D20 3.14125 0.00000 0.00003 0.00002 0.00005 3.14130 D21 -0.00062 0.00000 0.00003 0.00002 0.00005 -0.00058 D22 -0.00021 0.00000 -0.00005 0.00009 0.00004 -0.00017 D23 3.13991 0.00000 0.00013 -0.00001 0.00012 3.14003 D24 -3.14152 0.00000 -0.00005 0.00009 0.00005 -3.14147 D25 -0.00140 0.00000 0.00013 -0.00001 0.00012 -0.00128 D26 3.11787 0.00000 0.00186 0.00014 0.00201 3.11988 D27 -0.02304 0.00001 0.00192 0.00021 0.00213 -0.02091 D28 -0.02401 0.00000 0.00186 0.00015 0.00200 -0.02200 D29 3.11827 0.00000 0.00191 0.00021 0.00212 3.12039 D30 0.00023 -0.00000 0.00002 -0.00007 -0.00005 0.00017 D31 3.14130 -0.00000 0.00008 -0.00010 -0.00002 3.14128 D32 -3.13991 -0.00000 -0.00016 0.00003 -0.00013 -3.14004 D33 0.00116 -0.00000 -0.00010 0.00000 -0.00010 0.00106 D34 -3.14056 0.00000 0.00007 0.00005 0.00012 -3.14044 D35 -0.00222 0.00001 0.00071 0.00008 0.00079 -0.00143 D36 0.00041 0.00000 0.00002 -0.00001 0.00001 0.00042 D37 3.13874 0.00000 0.00067 0.00002 0.00068 3.13942 D38 3.14054 -0.00000 -0.00007 -0.00004 -0.00011 3.14043 D39 -0.00048 -0.00000 -0.00003 0.00002 -0.00001 -0.00049 D40 -0.00015 0.00000 -0.00000 -0.00001 -0.00001 -0.00016 D41 3.14085 -0.00000 0.00019 -0.00004 0.00015 3.14100 D42 -3.13850 -0.00000 -0.00065 -0.00003 -0.00068 -3.13918 D43 0.00249 -0.00000 -0.00046 -0.00006 -0.00051 0.00198 D44 -0.00014 -0.00000 -0.00001 0.00002 0.00001 -0.00013 D45 -3.14124 0.00000 -0.00017 0.00004 -0.00013 -3.14137 D46 -3.13366 -0.00000 -0.00500 0.00005 -0.00495 -3.13861 D47 0.00778 -0.00000 -0.00492 0.00009 -0.00483 0.00295 D48 0.00730 -0.00001 -0.00480 0.00002 -0.00477 0.00253 D49 -3.13445 -0.00000 -0.00471 0.00006 -0.00465 -3.13910 D50 0.00039 0.00000 0.00003 -0.00002 0.00000 0.00039 D51 3.14134 0.00000 0.00023 -0.00004 0.00019 3.14153 D52 -0.00015 0.00000 0.00005 0.00010 0.00015 0.00000 D53 -0.00010 -0.00000 0.00015 -0.00008 0.00007 -0.00003 D54 -3.14159 0.00000 -0.00003 0.00006 0.00003 -3.14156 D55 -3.14117 -0.00000 -0.00023 -0.00006 -0.00029 -3.14146 D56 0.00099 -0.00000 -0.00055 -0.00011 -0.00066 0.00032 D57 0.00027 -0.00000 -0.00015 -0.00002 -0.00017 0.00010 D58 -3.14076 -0.00000 -0.00046 -0.00008 -0.00054 -3.14130 D59 -0.00012 0.00000 -0.00006 0.00013 0.00007 -0.00005 D60 3.14154 0.00000 -0.00031 0.00034 0.00003 3.14157 D61 3.14136 0.00000 0.00012 -0.00001 0.00011 3.14148 D62 -0.00016 0.00000 -0.00013 0.00020 0.00007 -0.00009 D63 0.00018 -0.00000 -0.00003 -0.00008 -0.00012 0.00006 D64 -3.14151 -0.00000 0.00009 -0.00015 -0.00006 -3.14158 D65 -3.14149 -0.00000 0.00022 -0.00029 -0.00007 -3.14156 D66 0.00001 -0.00000 0.00034 -0.00036 -0.00001 -0.00001 D67 -0.00000 -0.00000 0.00003 -0.00002 0.00001 0.00001 D68 3.14135 -0.00000 0.00027 -0.00012 0.00015 3.14150 D69 -3.14150 -0.00000 -0.00009 0.00005 -0.00004 -3.14154 D70 -0.00014 -0.00000 0.00015 -0.00006 0.00010 -0.00005 D71 -0.00022 0.00000 0.00006 0.00007 0.00013 -0.00009 D72 3.14081 0.00000 0.00037 0.00013 0.00050 3.14131 D73 -3.14158 0.00000 -0.00018 0.00018 -0.00000 -3.14158 D74 -0.00055 0.00000 0.00013 0.00023 0.00037 -0.00018 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009462 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-8.330455D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392387 0.052276 -0.152495 2 8 0 0.282919 -0.356495 1.202645 3 6 0 1.367019 -0.203765 2.014347 4 6 0 2.597607 0.332918 1.611663 5 6 0 3.638794 0.441722 2.530677 6 6 0 3.485572 0.023943 3.859975 7 6 0 2.245106 -0.511950 4.246263 8 6 0 1.199656 -0.625805 3.341327 9 1 0 0.241070 -1.039665 3.637724 10 1 0 2.091284 -0.847121 5.267821 11 6 0 4.595693 0.145342 4.818469 12 6 0 4.617270 -0.200655 6.203300 13 6 0 5.881992 0.111942 6.618223 14 8 0 6.577303 0.609697 5.567439 15 7 0 5.765176 0.629592 4.434490 16 6 0 6.577713 0.015836 7.900363 17 6 0 7.914676 0.430787 8.022164 18 6 0 8.570653 0.336085 9.247331 19 6 0 7.907056 -0.171625 10.366035 20 6 0 6.577677 -0.586182 10.252539 21 6 0 5.916991 -0.494030 9.030843 22 1 0 4.883596 -0.819065 8.952345 23 1 0 6.053910 -0.982535 11.118063 24 1 0 8.421438 -0.244217 11.320292 25 1 0 9.604517 0.660425 9.327889 26 1 0 8.430621 0.825369 7.153462 27 1 0 3.815976 -0.614299 6.795222 28 1 0 4.590346 0.857989 2.216547 29 1 0 2.754269 0.667066 0.592481 30 1 0 -0.577061 -0.159107 -0.607138 31 1 0 0.604800 1.126292 -0.233892 32 1 0 1.171947 -0.510954 -0.681931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419677 0.000000 3 C 2.389701 1.362887 0.000000 4 C 2.837958 2.449565 1.401616 0.000000 5 C 4.229685 3.696311 2.417480 1.393017 0.000000 6 C 5.066411 4.178890 2.818947 2.436977 1.401803 7 C 4.806245 3.624632 2.418153 2.789118 2.407300 8 C 3.649421 2.342412 1.402499 2.421808 2.783192 9 H 3.947277 2.529443 2.145191 3.397378 3.868410 10 H 5.751087 4.476221 3.394637 3.875093 3.398215 11 C 6.510524 5.650313 4.290607 3.783006 2.497496 12 C 7.636081 6.619473 5.302024 5.044489 3.854636 13 C 8.716762 7.803687 6.456030 5.991799 4.674262 14 O 8.442841 7.720378 6.358714 5.618074 4.229064 15 N 7.088059 6.439901 5.088748 4.253218 2.860297 16 C 10.154217 9.199049 7.864143 7.449130 6.136135 17 C 11.115447 10.264958 8.908890 8.329185 6.959865 18 C 12.462797 11.570790 10.222516 9.694365 8.333537 19 C 12.929031 11.921801 10.607723 10.251041 8.943550 20 C 12.121476 11.026210 9.755255 9.557743 8.325910 21 C 10.730956 9.645847 8.367659 8.169847 6.951113 22 H 10.189618 9.024303 7.802610 7.774215 6.661601 23 H 12.655006 11.489638 10.268937 10.200397 9.033521 24 H 14.006370 12.985178 11.677631 11.336118 10.030031 25 H 13.232946 12.407494 11.049484 10.428049 9.046534 26 H 10.889807 10.158449 8.795686 8.060900 6.669253 27 H 7.774063 6.620111 5.387271 5.408413 4.396922 28 H 4.887166 4.588779 3.399711 2.147695 1.085083 29 H 2.551753 2.743638 2.168989 1.083942 2.142374 30 H 1.091427 2.013416 3.263989 3.904316 5.289642 31 H 1.097841 2.089475 2.721141 2.829628 4.161322 32 H 1.097836 2.089463 2.720723 2.829346 4.160982 6 7 8 9 10 6 C 0.000000 7 C 1.405403 0.000000 8 C 2.432402 1.387385 0.000000 9 H 3.421615 2.159852 1.085366 0.000000 10 H 2.164444 1.086085 2.134329 2.473375 0.000000 11 C 1.471671 2.506933 3.782814 4.664884 2.731110 12 C 2.611963 3.090964 4.477915 5.141716 2.770134 13 C 3.654928 4.386613 5.762515 6.483022 4.136768 14 O 3.580132 4.665998 5.949885 6.825837 4.726146 15 N 2.427647 3.705326 4.859526 5.825547 4.046307 16 C 5.087842 5.692319 7.079549 7.709554 5.272857 17 C 6.091494 6.876788 8.253369 8.959340 6.567446 18 C 7.414788 8.108168 9.494088 10.136190 7.695369 19 C 7.868708 8.344166 9.723271 10.236748 7.763457 20 C 7.127288 7.406216 8.757256 9.171369 6.711424 21 C 5.737418 6.031191 7.391969 7.848537 5.377829 22 H 5.347650 5.403994 6.715079 7.060234 4.623149 23 H 7.764612 7.870837 9.174348 9.473534 7.067253 24 H 8.949357 9.394713 10.768640 11.250467 8.778766 25 H 8.230716 9.019885 10.398798 11.087941 8.672111 26 H 5.995236 6.964254 8.302116 9.105357 6.822028 27 H 3.021952 2.995880 4.332973 4.788599 2.315539 28 H 2.148724 3.390668 3.868274 4.953487 4.296857 29 H 3.409535 3.872913 3.412403 4.301466 4.958943 30 H 6.040993 5.625356 4.354872 4.411754 6.489112 31 H 5.125795 5.044426 4.025654 4.451189 6.030991 32 H 5.125221 5.043686 4.024992 4.450335 6.029738 11 12 13 14 15 11 C 0.000000 12 C 1.427563 0.000000 13 C 2.212419 1.367260 0.000000 14 O 2.168724 2.214209 1.354757 0.000000 15 N 1.322735 2.266205 2.247287 1.394102 0.000000 16 C 3.666504 2.601967 1.461899 2.407324 3.612367 17 C 4.621774 3.818360 2.490887 2.801116 4.187037 18 C 5.954117 5.018312 3.767141 4.194033 5.578556 19 C 6.468468 5.305836 4.269354 5.040360 6.357108 20 C 5.830309 4.515326 3.765582 4.835317 5.998997 21 C 4.460799 3.125756 2.487803 3.694509 4.734136 22 H 4.254633 2.830302 2.704014 4.045688 4.825640 23 H 6.563794 5.179785 4.634220 5.798153 6.881313 24 H 7.553925 6.376300 5.355846 6.101255 7.431927 25 H 6.759327 5.947870 4.636844 4.827792 6.219875 26 H 4.541069 4.061673 2.700180 2.448830 3.812577 27 H 2.256672 1.078678 2.197084 3.260453 3.304498 28 H 2.697756 4.125002 4.647546 3.903604 2.520250 29 H 4.639182 5.975366 6.811782 6.274479 4.881393 30 H 7.502485 8.565329 9.695291 9.481634 8.140271 31 H 6.512744 7.700529 8.707993 8.342249 6.976387 32 H 6.512078 7.705383 8.710038 8.338367 6.969674 16 17 18 19 20 16 C 0.000000 17 C 1.405165 0.000000 18 C 2.426662 1.392949 0.000000 19 C 2.807459 2.420059 1.396292 0.000000 20 C 2.427994 2.792197 2.415155 1.397135 0.000000 21 C 1.405170 2.421459 2.788885 2.418065 1.391955 22 H 2.161888 3.408050 3.875020 3.399854 2.148173 23 H 3.409503 3.878726 3.401823 2.158071 1.086536 24 H 3.893951 3.404421 2.157819 1.086492 2.157890 25 H 3.408059 2.147840 1.086536 2.156718 3.401583 26 H 2.155568 1.084684 2.154830 3.404224 3.876875 27 H 3.040658 4.404195 5.433510 5.448266 4.425022 28 H 6.079853 6.703645 8.096119 8.858601 8.403111 29 H 8.273329 9.049078 10.432943 11.080477 10.464502 30 H 11.117508 12.121156 13.454978 13.870505 13.011735 31 H 10.152582 11.049004 12.408579 12.937000 12.189055 32 H 10.156554 11.050454 12.411630 12.943507 12.197959 21 22 23 24 25 21 C 0.000000 22 H 1.086147 0.000000 23 H 2.147992 2.467123 0.000000 24 H 3.402386 4.295806 2.488212 0.000000 25 H 3.875416 4.961554 4.302424 2.487513 0.000000 26 H 3.403485 4.303665 4.963400 4.301926 2.476564 27 H 3.070298 2.415558 4.881691 6.467109 6.445660 28 H 7.072664 6.947623 9.206874 9.938324 8.703570 29 H 9.086083 8.753853 11.153327 12.166888 11.101049 30 H 11.626503 11.028963 13.495487 14.941345 14.249243 31 H 10.801858 10.318889 12.767414 14.017035 13.139239 32 H 10.809889 10.329111 12.778725 14.024251 13.140657 26 27 28 29 30 26 H 0.000000 27 H 4.847261 0.000000 28 H 6.254751 4.871503 0.000000 29 H 8.677125 6.422080 2.458703 0.000000 30 H 11.930400 8.619798 5.975765 3.635850 0.000000 31 H 10.766013 7.921475 4.686279 2.348190 1.785597 32 H 10.764176 7.931544 4.686217 2.348531 1.785614 31 32 31 H 0.000000 32 H 1.789683 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736239 0.211874 0.015910 2 8 0 -5.749686 -0.808880 -0.000163 3 6 0 -4.437449 -0.440783 -0.000696 4 6 0 -3.978930 0.883627 0.014389 5 6 0 -2.610052 1.141827 0.012575 6 6 0 -1.671080 0.101110 -0.004427 7 6 0 -2.148567 -1.220605 -0.019665 8 6 0 -3.509154 -1.491964 -0.017789 9 1 0 -3.879785 -2.512016 -0.029834 10 1 0 -1.449614 -2.051764 -0.034521 11 6 0 -0.228214 0.390849 -0.006541 12 6 0 0.863848 -0.528536 0.001620 13 6 0 1.980366 0.260618 -0.003331 14 8 0 1.598172 1.560303 -0.013914 15 7 0 0.206359 1.640121 -0.016231 16 6 0 3.415352 -0.018572 0.000878 17 6 0 4.348923 1.031627 -0.002842 18 6 0 5.714605 0.757395 0.001282 19 6 0 6.169569 -0.562671 0.009209 20 6 0 5.247224 -1.612076 0.012936 21 6 0 3.881291 -1.344220 0.008762 22 1 0 3.171878 -2.166680 0.011445 23 1 0 5.592729 -2.642197 0.019019 24 1 0 7.235438 -0.773332 0.012425 25 1 0 6.425914 1.578730 -0.001690 26 1 0 3.996037 2.057285 -0.008892 27 1 0 0.822205 -1.606359 0.012069 28 1 0 -2.257643 2.168017 0.024751 29 1 0 -4.674259 1.715049 0.027995 30 1 0 -7.698507 -0.303143 0.012818 31 1 0 -6.659817 0.832470 0.918282 32 1 0 -6.665935 0.854713 -0.871253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726703 0.1266325 0.1182806 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6330945828 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470229 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002643 0.000001858 0.000001696 2 8 -0.000000619 -0.000001033 0.000004399 3 6 -0.000000705 -0.000002433 -0.000006310 4 6 -0.000001476 0.000002128 0.000000426 5 6 0.000004208 -0.000001951 0.000004099 6 6 -0.000000826 -0.000003734 0.000001284 7 6 -0.000000345 -0.000001147 -0.000004759 8 6 0.000003545 0.000001903 0.000000678 9 1 -0.000000689 0.000000208 0.000000444 10 1 -0.000002883 0.000002580 0.000001339 11 6 -0.000004975 0.000001127 -0.000007354 12 6 0.000008094 0.000009938 0.000006376 13 6 0.000001007 0.000000706 0.000000493 14 8 -0.000002697 -0.000002428 -0.000004900 15 7 -0.000002730 -0.000001336 0.000016617 16 6 0.000002791 -0.000000409 -0.000007919 17 6 -0.000005492 -0.000001622 0.000008746 18 6 -0.000000635 -0.000001063 -0.000004035 19 6 0.000001358 -0.000000614 0.000006085 20 6 0.000000983 -0.000000138 0.000002349 21 6 0.000004020 0.000004619 -0.000009964 22 1 -0.000002504 -0.000001995 0.000003883 23 1 -0.000001387 -0.000000222 -0.000001225 24 1 -0.000001274 -0.000000200 -0.000001025 25 1 -0.000000096 0.000002096 -0.000003290 26 1 0.000003991 0.000000008 -0.000002328 27 1 -0.000002289 -0.000004609 -0.000006896 28 1 -0.000000062 -0.000000669 -0.000000396 29 1 -0.000000256 -0.000000379 0.000000243 30 1 -0.000000507 -0.000000676 0.000001670 31 1 -0.000000212 -0.000000019 -0.000000308 32 1 0.000000018 -0.000000494 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016617 RMS 0.000003731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008946 RMS 0.000002499 Search for a local minimum. Step number 14 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 14 DE= -8.10D-08 DEPred=-8.33D-08 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.06D-02 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00072 0.00165 0.00370 0.01273 0.01287 Eigenvalues --- 0.01322 0.01392 0.01490 0.01600 0.01654 Eigenvalues --- 0.01735 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.01772 0.01787 0.01809 0.01849 0.02080 Eigenvalues --- 0.04384 0.04812 0.09641 0.10268 0.13968 Eigenvalues --- 0.15556 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16038 0.16052 Eigenvalues --- 0.16381 0.16494 0.18651 0.21903 0.22010 Eigenvalues --- 0.22017 0.22869 0.23078 0.23663 0.24057 Eigenvalues --- 0.24787 0.24952 0.25353 0.25634 0.27276 Eigenvalues --- 0.28468 0.30629 0.32541 0.34123 0.34759 Eigenvalues --- 0.34798 0.34804 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 0.34844 0.34878 Eigenvalues --- 0.34940 0.35012 0.36326 0.37444 0.38172 Eigenvalues --- 0.38274 0.38456 0.38941 0.40548 0.40720 Eigenvalues --- 0.41558 0.41755 0.41776 0.41790 0.41806 Eigenvalues --- 0.42103 0.42963 0.47106 0.49253 0.54055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.68231580D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17114 2.05950 -0.62736 -0.60328 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049012 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 -0.00000 0.00001 -0.00001 -0.00000 2.68280 R2 2.06250 -0.00000 -0.00000 0.00000 0.00000 2.06250 R3 2.07462 0.00000 -0.00000 0.00000 0.00000 2.07462 R4 2.07461 0.00000 -0.00000 0.00001 0.00000 2.07461 R5 2.57548 -0.00001 0.00012 -0.00012 -0.00000 2.57548 R6 2.64867 -0.00000 0.00002 -0.00002 0.00000 2.64867 R7 2.65034 -0.00000 -0.00001 0.00001 0.00000 2.65034 R8 2.63242 0.00000 0.00000 -0.00001 -0.00001 2.63242 R9 2.04835 -0.00000 -0.00002 0.00002 0.00000 2.04836 R10 2.64902 -0.00000 0.00002 -0.00002 -0.00000 2.64902 R11 2.05051 -0.00000 -0.00001 0.00001 0.00000 2.05051 R12 2.65583 -0.00000 0.00002 -0.00002 0.00000 2.65583 R13 2.78106 -0.00000 0.00011 -0.00012 -0.00001 2.78105 R14 2.62178 -0.00000 0.00004 -0.00004 -0.00000 2.62178 R15 2.05240 0.00000 -0.00001 0.00001 -0.00000 2.05240 R16 2.05105 0.00000 -0.00000 0.00000 -0.00000 2.05104 R17 2.69770 -0.00000 0.00002 -0.00002 0.00000 2.69771 R18 2.49961 -0.00001 0.00010 -0.00012 -0.00001 2.49959 R19 2.58375 -0.00000 0.00001 -0.00001 0.00000 2.58375 R20 2.03841 -0.00000 0.00001 -0.00001 -0.00000 2.03840 R21 2.56012 -0.00001 0.00003 -0.00006 -0.00003 2.56009 R22 2.76259 -0.00001 0.00003 -0.00001 0.00002 2.76261 R23 2.63447 -0.00001 0.00015 -0.00008 0.00007 2.63454 R24 2.65538 -0.00000 0.00002 -0.00002 -0.00000 2.65538 R25 2.65539 -0.00000 0.00002 -0.00002 -0.00000 2.65539 R26 2.63229 -0.00000 0.00001 -0.00001 0.00000 2.63230 R27 2.04976 0.00000 -0.00004 0.00004 0.00000 2.04976 R28 2.63861 0.00000 -0.00004 0.00004 0.00000 2.63861 R29 2.05326 0.00000 -0.00001 0.00001 -0.00000 2.05326 R30 2.64020 0.00000 -0.00002 0.00002 0.00000 2.64020 R31 2.05317 -0.00000 0.00001 -0.00001 0.00000 2.05317 R32 2.63041 0.00000 -0.00003 0.00003 0.00000 2.63042 R33 2.05325 -0.00000 -0.00000 0.00000 0.00000 2.05326 R34 2.05252 0.00000 -0.00003 0.00002 -0.00000 2.05252 A1 1.84769 -0.00000 -0.00001 0.00002 0.00001 1.84770 A2 1.94698 0.00000 0.00000 -0.00000 0.00000 1.94698 A3 1.94697 0.00000 -0.00001 0.00001 0.00000 1.94697 A4 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A5 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90760 A6 1.90578 0.00000 0.00002 -0.00002 -0.00001 1.90578 A7 2.06565 -0.00000 0.00012 -0.00012 -0.00000 2.06564 A8 2.17752 0.00000 0.00003 -0.00005 -0.00001 2.17751 A9 2.02068 -0.00000 -0.00002 0.00003 0.00001 2.02069 A10 2.08498 -0.00000 -0.00002 0.00002 0.00000 2.08498 A11 2.09047 -0.00000 0.00003 -0.00002 0.00000 2.09047 A12 2.11188 0.00000 0.00000 -0.00001 -0.00000 2.11188 A13 2.08083 0.00000 -0.00003 0.00003 0.00000 2.08083 A14 2.11839 -0.00000 0.00000 -0.00001 -0.00000 2.11838 A15 2.08797 0.00000 0.00000 -0.00000 0.00000 2.08797 A16 2.07683 0.00000 -0.00001 0.00001 0.00000 2.07683 A17 2.06095 0.00000 -0.00004 0.00004 0.00000 2.06095 A18 2.10665 -0.00001 0.00010 -0.00009 0.00001 2.10666 A19 2.11559 0.00001 -0.00007 0.00006 -0.00001 2.11558 A20 2.11428 -0.00000 0.00003 -0.00003 0.00000 2.11428 A21 2.09579 0.00000 -0.00004 0.00004 -0.00000 2.09579 A22 2.07312 -0.00000 0.00001 -0.00001 0.00000 2.07312 A23 2.09731 0.00000 -0.00001 0.00001 -0.00000 2.09731 A24 2.06976 -0.00000 -0.00000 0.00001 0.00000 2.06976 A25 2.11611 -0.00000 0.00001 -0.00001 0.00000 2.11611 A26 2.24363 0.00001 -0.00007 0.00008 0.00000 2.24364 A27 2.10373 -0.00000 0.00000 -0.00002 -0.00002 2.10371 A28 1.93582 -0.00001 0.00007 -0.00005 0.00002 1.93583 A29 1.82653 0.00000 -0.00002 0.00000 -0.00001 1.82652 A30 2.23196 -0.00001 0.00023 -0.00015 0.00009 2.23205 A31 2.22469 0.00001 -0.00021 0.00014 -0.00007 2.22462 A32 1.90008 0.00000 0.00002 0.00000 0.00003 1.90011 A33 2.33413 0.00000 -0.00005 0.00001 -0.00004 2.33410 A34 2.04897 -0.00000 0.00003 -0.00001 0.00001 2.04898 A35 1.91409 -0.00000 0.00003 -0.00004 -0.00002 1.91407 A36 1.84826 0.00001 -0.00010 0.00009 -0.00001 1.84824 A37 2.10530 0.00001 -0.00009 0.00007 -0.00002 2.10528 A38 2.10096 -0.00000 0.00004 -0.00004 0.00000 2.10096 A39 2.07693 -0.00000 0.00005 -0.00003 0.00002 2.07695 A40 2.09929 0.00000 -0.00004 0.00003 -0.00001 2.09928 A41 2.08355 0.00000 -0.00003 0.00002 -0.00001 2.08354 A42 2.10034 -0.00000 0.00007 -0.00005 0.00002 2.10036 A43 2.10087 0.00000 -0.00002 0.00001 -0.00001 2.10086 A44 2.08635 -0.00000 0.00008 -0.00006 0.00002 2.08637 A45 2.09596 0.00000 -0.00006 0.00005 -0.00001 2.09595 A46 2.08865 -0.00000 0.00006 -0.00004 0.00002 2.08867 A47 2.09783 0.00000 -0.00005 0.00004 -0.00001 2.09782 A48 2.09670 0.00000 -0.00001 0.00000 -0.00001 2.09670 A49 2.09819 0.00000 -0.00001 0.00000 -0.00001 2.09818 A50 2.09694 0.00000 -0.00003 0.00002 -0.00001 2.09693 A51 2.08806 -0.00000 0.00005 -0.00003 0.00002 2.08807 A52 2.10244 0.00000 -0.00004 0.00002 -0.00001 2.10243 A53 2.09187 0.00000 -0.00008 0.00005 -0.00003 2.09184 A54 2.08888 -0.00001 0.00011 -0.00007 0.00004 2.08892 D1 3.14110 -0.00000 0.00005 -0.00006 -0.00001 3.14109 D2 -1.06880 -0.00000 0.00004 -0.00004 -0.00000 -1.06880 D3 1.06777 0.00000 0.00006 -0.00007 -0.00001 1.06776 D4 0.00072 -0.00000 -0.00005 -0.00001 -0.00006 0.00066 D5 -3.14090 -0.00000 -0.00031 0.00029 -0.00002 -3.14092 D6 3.14130 -0.00000 -0.00017 0.00021 0.00004 3.14134 D7 0.00023 -0.00000 -0.00012 0.00013 0.00000 0.00024 D8 -0.00026 0.00000 0.00009 -0.00010 -0.00000 -0.00026 D9 -3.14133 0.00000 0.00014 -0.00018 -0.00003 -3.14137 D10 -3.14152 0.00000 0.00015 -0.00017 -0.00002 -3.14155 D11 0.00055 0.00000 0.00012 -0.00016 -0.00004 0.00051 D12 0.00004 -0.00000 -0.00010 0.00011 0.00001 0.00006 D13 -3.14107 -0.00000 -0.00012 0.00012 -0.00001 -3.14108 D14 0.00027 -0.00000 -0.00007 0.00007 -0.00000 0.00027 D15 -3.14109 -0.00000 0.00003 -0.00006 -0.00003 -3.14112 D16 3.14135 -0.00000 -0.00012 0.00015 0.00003 3.14138 D17 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 D18 -0.00005 0.00000 0.00004 -0.00005 -0.00001 -0.00006 D19 3.14125 0.00000 0.00013 -0.00013 -0.00000 3.14125 D20 3.14130 0.00000 -0.00006 0.00008 0.00002 3.14132 D21 -0.00058 0.00000 0.00002 0.00000 0.00003 -0.00055 D22 -0.00017 0.00000 -0.00005 0.00006 0.00002 -0.00015 D23 3.14003 0.00000 0.00007 -0.00001 0.00006 3.14009 D24 -3.14147 -0.00000 -0.00013 0.00014 0.00001 -3.14146 D25 -0.00128 0.00000 -0.00001 0.00007 0.00006 -0.00122 D26 3.11988 0.00000 0.00027 0.00070 0.00097 3.12085 D27 -0.02091 0.00000 -0.00013 0.00112 0.00100 -0.01991 D28 -0.02200 0.00000 0.00035 0.00062 0.00098 -0.02103 D29 3.12039 0.00000 -0.00004 0.00105 0.00100 3.12139 D30 0.00017 0.00000 0.00007 -0.00009 -0.00002 0.00015 D31 3.14128 0.00000 0.00010 -0.00010 -0.00000 3.14127 D32 -3.14004 -0.00000 -0.00004 -0.00002 -0.00006 -3.14011 D33 0.00106 -0.00000 -0.00001 -0.00003 -0.00005 0.00102 D34 -3.14044 -0.00000 -0.00068 0.00069 0.00001 -3.14043 D35 -0.00143 0.00000 -0.00015 0.00032 0.00017 -0.00126 D36 0.00042 -0.00000 -0.00031 0.00030 -0.00002 0.00040 D37 3.13942 0.00000 0.00021 -0.00007 0.00014 3.13957 D38 3.14043 0.00000 0.00046 -0.00045 0.00001 3.14044 D39 -0.00049 0.00000 0.00013 -0.00010 0.00003 -0.00046 D40 -0.00016 0.00000 0.00037 -0.00038 -0.00001 -0.00017 D41 3.14100 0.00000 0.00031 -0.00029 0.00002 3.14102 D42 -3.13918 -0.00000 -0.00015 -0.00002 -0.00017 -3.13935 D43 0.00198 -0.00000 -0.00021 0.00007 -0.00014 0.00184 D44 -0.00013 -0.00000 -0.00031 0.00034 0.00003 -0.00010 D45 -3.14137 -0.00000 -0.00026 0.00027 0.00001 -3.14136 D46 -3.13861 -0.00000 -0.00125 0.00035 -0.00090 -3.13951 D47 0.00295 -0.00000 -0.00121 0.00033 -0.00088 0.00207 D48 0.00253 0.00000 -0.00131 0.00044 -0.00087 0.00165 D49 -3.13910 0.00000 -0.00128 0.00042 -0.00085 -3.13995 D50 0.00039 -0.00000 0.00011 -0.00015 -0.00004 0.00035 D51 3.14153 -0.00000 0.00013 -0.00011 0.00002 3.14155 D52 0.00000 -0.00000 0.00008 -0.00005 0.00002 0.00003 D53 -0.00003 -0.00000 0.00009 -0.00009 0.00000 -0.00002 D54 -3.14156 -0.00000 0.00004 -0.00003 0.00001 -3.14155 D55 -3.14146 0.00000 -0.00010 0.00006 -0.00004 -3.14150 D56 0.00032 0.00000 -0.00024 0.00015 -0.00009 0.00023 D57 0.00010 -0.00000 -0.00006 0.00004 -0.00002 0.00007 D58 -3.14130 0.00000 -0.00020 0.00013 -0.00007 -3.14138 D59 -0.00005 0.00000 -0.00005 0.00006 0.00002 -0.00003 D60 3.14157 0.00000 -0.00023 0.00024 0.00001 3.14158 D61 3.14148 0.00000 0.00001 0.00001 0.00001 3.14149 D62 -0.00009 0.00000 -0.00017 0.00018 0.00001 -0.00008 D63 0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00004 D64 -3.14158 0.00000 0.00003 -0.00004 -0.00001 -3.14158 D65 -3.14156 -0.00000 0.00015 -0.00016 -0.00001 -3.14157 D66 -0.00001 -0.00000 0.00022 -0.00022 -0.00000 -0.00001 D67 0.00001 -0.00000 0.00006 -0.00006 -0.00000 0.00001 D68 3.14150 -0.00000 0.00016 -0.00014 0.00002 3.14152 D69 -3.14154 -0.00000 -0.00000 -0.00001 -0.00001 -3.14155 D70 -0.00005 -0.00000 0.00010 -0.00009 0.00001 -0.00004 D71 -0.00009 0.00000 -0.00001 0.00003 0.00002 -0.00007 D72 3.14131 0.00000 0.00013 -0.00005 0.00007 3.14138 D73 -3.14158 0.00000 -0.00011 0.00011 0.00000 -3.14158 D74 -0.00018 0.00000 0.00003 0.00003 0.00005 -0.00013 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002720 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-6.256883D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392535 0.051826 -0.152592 2 8 0 0.282970 -0.356663 1.202626 3 6 0 1.367010 -0.203757 2.014373 4 6 0 2.597638 0.332791 1.611630 5 6 0 3.638781 0.441766 2.530671 6 6 0 3.485473 0.024295 3.860056 7 6 0 2.244965 -0.511458 4.246405 8 6 0 1.199562 -0.625493 3.341439 9 1 0 0.240944 -1.039247 3.637883 10 1 0 2.091064 -0.846335 5.268047 11 6 0 4.595536 0.145864 4.818588 12 6 0 4.617346 -0.200822 6.203244 13 6 0 5.881892 0.112332 6.618288 14 8 0 6.576893 0.611025 5.567765 15 7 0 5.764701 0.631031 4.434821 16 6 0 6.577674 0.015962 7.900389 17 6 0 7.914720 0.430658 8.022127 18 6 0 8.570772 0.335690 9.247235 19 6 0 7.907159 -0.172057 10.365916 20 6 0 6.577697 -0.586361 10.252479 21 6 0 5.916928 -0.493921 9.030848 22 1 0 4.883448 -0.818683 8.952361 23 1 0 6.053938 -0.982721 11.118005 24 1 0 8.421603 -0.244863 11.320125 25 1 0 9.604697 0.659836 9.327783 26 1 0 8.430654 0.825252 7.153422 27 1 0 3.816409 -0.615374 6.795013 28 1 0 4.590373 0.857902 2.216488 29 1 0 2.754373 0.666674 0.592372 30 1 0 -0.576873 -0.159659 -0.607273 31 1 0 0.604947 1.125826 -0.234199 32 1 0 1.172143 -0.511504 -0.681852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419677 0.000000 3 C 2.389698 1.362885 0.000000 4 C 2.837940 2.449555 1.401617 0.000000 5 C 4.229664 3.696303 2.417479 1.393014 0.000000 6 C 5.066395 4.178886 2.818943 2.436973 1.401803 7 C 4.806241 3.624634 2.418151 2.789117 2.407302 8 C 3.649425 2.342420 1.402500 2.421811 2.783196 9 H 3.947293 2.529459 2.145194 3.397381 3.868413 10 H 5.751088 4.476229 3.394637 3.875092 3.398214 11 C 6.510506 5.650305 4.290599 3.783003 2.497499 12 C 7.636066 6.619463 5.302013 5.044490 3.854647 13 C 8.716737 7.803670 6.456013 5.991790 4.674258 14 O 8.442835 7.720384 6.358722 5.618085 4.229077 15 N 7.088018 6.439876 5.088726 4.253192 2.860270 16 C 10.154198 9.199031 7.864126 7.449131 6.136145 17 C 11.115431 10.264944 8.908878 8.329190 6.959876 18 C 12.462779 11.570771 10.222499 9.694369 8.333548 19 C 12.928987 11.921754 10.607678 10.251019 8.943539 20 C 12.121428 11.026159 9.755206 9.557718 8.325899 21 C 10.730905 9.645796 8.367609 8.169818 6.951099 22 H 10.189517 9.024204 7.802509 7.774133 6.661534 23 H 12.654964 11.489594 10.268895 10.200379 9.033519 24 H 14.006326 12.985130 11.677584 11.336097 10.030022 25 H 13.232955 12.407499 11.049491 10.428079 9.046571 26 H 10.889784 10.158428 8.795667 8.060896 6.669254 27 H 7.774142 6.620190 5.387347 5.408501 4.397012 28 H 4.887141 4.588770 3.399712 2.147693 1.085084 29 H 2.551723 2.743623 2.168989 1.083943 2.142373 30 H 1.091427 2.013424 3.263994 3.904300 5.289626 31 H 1.097841 2.089476 2.721140 2.829631 4.161321 32 H 1.097836 2.089464 2.720718 2.829299 4.160929 6 7 8 9 10 6 C 0.000000 7 C 1.405403 0.000000 8 C 2.432402 1.387384 0.000000 9 H 3.421616 2.159852 1.085366 0.000000 10 H 2.164443 1.086085 2.134330 2.473377 0.000000 11 C 1.471667 2.506921 3.782804 4.664872 2.731090 12 C 2.611962 3.090940 4.477893 5.141686 2.770087 13 C 3.654917 4.386591 5.762494 6.482996 4.136734 14 O 3.580140 4.666001 5.949891 6.825841 4.726139 15 N 2.427626 3.705311 4.859510 5.825533 4.046293 16 C 5.087835 5.692288 7.079518 7.709512 5.272803 17 C 6.091486 6.876757 8.253342 8.959300 6.567392 18 C 7.414778 8.108131 9.494053 10.136139 7.695306 19 C 7.868677 8.344103 9.723206 10.236665 7.763368 20 C 7.127259 7.406153 8.757188 9.171283 6.711335 21 C 5.737387 6.031129 7.391903 7.848456 5.377742 22 H 5.347571 5.403888 6.714967 7.060111 4.623023 23 H 7.764594 7.870785 9.174288 9.473454 7.067176 24 H 8.949326 9.394649 10.768573 11.250380 8.778675 25 H 8.230726 9.019866 10.398783 11.087909 8.672063 26 H 5.995216 6.964215 8.302083 9.105313 6.821968 27 H 3.022031 2.995937 4.333032 4.788642 2.315552 28 H 2.148725 3.390671 3.868279 4.953491 4.296857 29 H 3.409533 3.872913 3.412405 4.301469 4.958943 30 H 6.040987 5.625364 4.354888 4.411785 6.489129 31 H 5.125790 5.044420 4.025652 4.451186 6.030976 32 H 5.125183 5.043675 4.024999 4.450366 6.029745 11 12 13 14 15 11 C 0.000000 12 C 1.427565 0.000000 13 C 2.212409 1.367261 0.000000 14 O 2.168736 2.214217 1.354740 0.000000 15 N 1.322729 2.266214 2.247290 1.394137 0.000000 16 C 3.666503 2.601957 1.461911 2.407330 3.612395 17 C 4.621770 3.818347 2.490881 2.801108 4.187063 18 C 5.954112 5.018296 3.767138 4.194027 5.578583 19 C 6.468444 5.305801 4.269344 5.040345 6.357119 20 C 5.830291 4.515298 3.765589 4.835316 5.999013 21 C 4.460778 3.125726 2.487814 3.694510 4.734148 22 H 4.254566 2.830231 2.703993 4.045654 4.825604 23 H 6.563787 5.179772 4.634242 5.798162 6.881338 24 H 7.553902 6.376266 5.355837 6.101241 7.431939 25 H 6.759342 5.947869 4.636853 4.827806 6.219925 26 H 4.541052 4.061648 2.700151 2.448802 3.812587 27 H 2.256719 1.078677 2.197045 3.260440 3.304524 28 H 2.697767 4.125027 4.647552 3.903622 2.520221 29 H 4.639184 5.975375 6.811779 6.274495 4.881369 30 H 7.502475 8.565323 9.695275 9.481636 8.140238 31 H 6.512740 7.700650 8.708036 8.342179 6.976219 32 H 6.512034 7.705226 8.709934 8.338412 6.969743 16 17 18 19 20 16 C 0.000000 17 C 1.405164 0.000000 18 C 2.426656 1.392951 0.000000 19 C 2.807437 2.420056 1.396293 0.000000 20 C 2.427987 2.792209 2.415169 1.397135 0.000000 21 C 1.405170 2.421474 2.788900 2.418061 1.391956 22 H 2.161869 3.408050 3.875034 3.399867 2.148199 23 H 3.409504 3.878739 3.401830 2.158065 1.086536 24 H 3.893930 3.404416 2.157815 1.086493 2.157887 25 H 3.408063 2.147855 1.086536 2.156711 3.401588 26 H 2.155562 1.084684 2.154845 3.404231 3.876888 27 H 3.040563 4.404106 5.433404 5.448129 4.424887 28 H 6.079881 6.703675 8.096152 8.858615 8.403124 29 H 8.273341 9.049097 10.432962 11.080471 10.464491 30 H 11.117495 12.121146 13.454966 13.870466 13.011693 31 H 10.152674 11.049116 12.408717 12.937126 12.189165 32 H 10.156419 11.050306 12.411455 12.943293 12.197754 21 22 23 24 25 21 C 0.000000 22 H 1.086146 0.000000 23 H 2.148004 2.467178 0.000000 24 H 3.402383 4.295825 2.488197 0.000000 25 H 3.875431 4.961568 4.302416 2.487493 0.000000 26 H 3.403493 4.303647 4.963413 4.301934 2.476607 27 H 3.070161 2.415379 4.881571 6.466971 6.445569 28 H 7.072671 6.947576 9.206895 9.938340 8.703630 29 H 9.086067 8.753780 11.153322 12.166884 11.101099 30 H 11.626460 11.028872 13.495452 14.941306 14.249255 31 H 10.801936 10.318894 12.767537 14.017178 13.139412 32 H 10.809711 10.328902 12.778521 14.024022 13.140502 26 27 28 29 30 26 H 0.000000 27 H 4.847177 0.000000 28 H 6.254769 4.871597 0.000000 29 H 8.677136 6.422175 2.458703 0.000000 30 H 11.930381 8.619887 5.975742 3.635818 0.000000 31 H 10.766103 7.921811 4.686286 2.348206 1.785596 32 H 10.764034 7.931358 4.686144 2.348447 1.785613 31 32 31 H 0.000000 32 H 1.789680 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736222 0.211858 0.015236 2 8 0 -5.749668 -0.808901 -0.000354 3 6 0 -4.437433 -0.440804 -0.000759 4 6 0 -3.978934 0.883617 0.013948 5 6 0 -2.610063 1.141838 0.012267 6 6 0 -1.671075 0.101127 -0.004227 7 6 0 -2.148539 -1.220601 -0.019082 8 6 0 -3.509122 -1.491980 -0.017346 9 1 0 -3.879735 -2.512042 -0.029099 10 1 0 -1.449569 -2.051753 -0.033482 11 6 0 -0.228213 0.390869 -0.006207 12 6 0 0.863854 -0.528518 0.001363 13 6 0 1.980359 0.260657 -0.003127 14 8 0 1.598181 1.560337 -0.012910 15 7 0 0.206332 1.640149 -0.015116 16 6 0 3.415350 -0.018570 0.000859 17 6 0 4.348923 1.031626 -0.003317 18 6 0 5.714603 0.757376 0.000571 19 6 0 6.169540 -0.562700 0.008689 20 6 0 5.247190 -1.612100 0.012869 21 6 0 3.881258 -1.344227 0.008956 22 1 0 3.171802 -2.166648 0.012060 23 1 0 5.592701 -2.642218 0.019119 24 1 0 7.235408 -0.773373 0.011713 25 1 0 6.425942 1.578684 -0.002740 26 1 0 3.996027 2.057280 -0.009528 27 1 0 0.822307 -1.606352 0.011014 28 1 0 -2.257671 2.168038 0.024123 29 1 0 -4.674279 1.715034 0.027128 30 1 0 -7.698497 -0.303148 0.012118 31 1 0 -6.659965 0.832722 0.917438 32 1 0 -6.665753 0.854440 -0.872102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726502 0.1266334 0.1182812 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6339851344 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470237 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003530 0.000002496 0.000000276 2 8 -0.000003179 -0.000000898 0.000004635 3 6 0.000001736 -0.000004641 -0.000007987 4 6 -0.000002343 0.000002970 -0.000000188 5 6 0.000006499 -0.000002474 0.000004597 6 6 -0.000004374 -0.000006742 0.000001430 7 6 0.000000303 -0.000001954 -0.000005649 8 6 0.000002721 0.000003348 -0.000000804 9 1 -0.000001082 0.000000385 0.000000431 10 1 -0.000003184 0.000002645 0.000001276 11 6 -0.000012377 0.000004321 -0.000005108 12 6 0.000016185 0.000012520 0.000009254 13 6 -0.000001029 -0.000003295 0.000013178 14 8 -0.000008298 0.000000854 -0.000021127 15 7 0.000011534 -0.000003017 0.000028691 16 6 0.000003117 0.000000120 -0.000017687 17 6 -0.000006584 -0.000000814 0.000012522 18 6 -0.000003352 -0.000001721 -0.000003369 19 6 0.000003602 -0.000000431 0.000007761 20 6 0.000000365 -0.000000473 0.000000696 21 6 0.000007637 0.000005735 -0.000012837 22 1 -0.000002561 -0.000003110 0.000008131 23 1 -0.000002490 0.000000052 -0.000002011 24 1 -0.000001832 -0.000000207 -0.000001475 25 1 0.000000011 0.000002094 -0.000005137 26 1 0.000005207 -0.000000217 -0.000001144 27 1 -0.000007153 -0.000004720 -0.000013131 28 1 -0.000000679 -0.000000680 -0.000000070 29 1 -0.000000383 -0.000000078 0.000001510 30 1 -0.000000575 -0.000001041 0.000002957 31 1 -0.000000319 -0.000000250 0.000000160 32 1 -0.000000652 -0.000000777 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028691 RMS 0.000006480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022202 RMS 0.000003934 Search for a local minimum. Step number 15 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 14 15 DE= -7.46D-09 DEPred=-6.26D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.67D-03 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00062 0.00130 0.00370 0.01273 0.01286 Eigenvalues --- 0.01330 0.01392 0.01498 0.01593 0.01676 Eigenvalues --- 0.01730 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01771 0.01786 0.01813 0.01877 0.02084 Eigenvalues --- 0.04389 0.04807 0.09647 0.10268 0.15002 Eigenvalues --- 0.15922 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16034 0.16040 0.16382 Eigenvalues --- 0.16495 0.16616 0.19336 0.21974 0.22012 Eigenvalues --- 0.22056 0.23078 0.23316 0.23798 0.24157 Eigenvalues --- 0.24801 0.25009 0.25539 0.25833 0.27353 Eigenvalues --- 0.28502 0.30610 0.32548 0.34162 0.34757 Eigenvalues --- 0.34798 0.34801 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34816 0.34833 0.34844 0.34878 Eigenvalues --- 0.34958 0.35045 0.36351 0.37857 0.38170 Eigenvalues --- 0.38281 0.38686 0.39080 0.40697 0.40894 Eigenvalues --- 0.41545 0.41756 0.41764 0.41790 0.41827 Eigenvalues --- 0.42165 0.43047 0.47223 0.49626 0.54332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.72117464D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.71390 -2.00000 0.28610 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00155232 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 -0.00000 -0.00000 -0.00001 -0.00001 2.68279 R2 2.06250 -0.00000 0.00000 -0.00000 -0.00000 2.06250 R3 2.07462 -0.00000 0.00000 -0.00000 0.00000 2.07462 R4 2.07461 -0.00000 0.00000 -0.00000 0.00000 2.07461 R5 2.57548 -0.00000 -0.00000 -0.00001 -0.00001 2.57547 R6 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64868 R7 2.65034 -0.00000 0.00000 -0.00001 -0.00001 2.65033 R8 2.63242 0.00000 -0.00001 0.00001 0.00000 2.63242 R9 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04835 R10 2.64902 -0.00000 -0.00000 0.00000 -0.00000 2.64902 R11 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R12 2.65583 -0.00000 0.00000 0.00000 0.00000 2.65583 R13 2.78105 0.00000 -0.00001 0.00004 0.00002 2.78107 R14 2.62178 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R15 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R16 2.05104 0.00000 -0.00000 0.00000 0.00000 2.05105 R17 2.69771 -0.00001 0.00001 -0.00001 -0.00000 2.69771 R18 2.49959 -0.00000 -0.00002 0.00003 0.00001 2.49960 R19 2.58375 0.00000 -0.00000 0.00002 0.00002 2.58377 R20 2.03840 -0.00000 -0.00000 -0.00000 -0.00000 2.03840 R21 2.56009 0.00000 -0.00004 0.00001 -0.00003 2.56005 R22 2.76261 -0.00001 0.00003 -0.00003 0.00000 2.76261 R23 2.63454 -0.00002 0.00008 -0.00003 0.00005 2.63459 R24 2.65538 -0.00000 -0.00000 -0.00000 -0.00000 2.65537 R25 2.65539 -0.00000 -0.00000 -0.00001 -0.00001 2.65538 R26 2.63230 -0.00000 0.00000 -0.00001 -0.00001 2.63229 R27 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R28 2.63861 0.00000 0.00000 0.00000 0.00000 2.63862 R29 2.05326 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R30 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R31 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R32 2.63042 0.00000 0.00000 -0.00000 0.00000 2.63042 R33 2.05326 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R34 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 A1 1.84770 -0.00000 0.00001 -0.00004 -0.00003 1.84767 A2 1.94698 0.00000 0.00000 0.00001 0.00001 1.94699 A3 1.94697 0.00000 0.00000 0.00000 0.00001 1.94698 A4 1.90757 0.00000 -0.00000 0.00001 0.00000 1.90757 A5 1.90760 0.00000 -0.00000 0.00000 0.00000 1.90760 A6 1.90578 0.00000 -0.00001 0.00002 0.00001 1.90578 A7 2.06564 -0.00000 0.00000 -0.00001 -0.00001 2.06564 A8 2.17751 0.00001 -0.00001 0.00003 0.00001 2.17753 A9 2.02069 -0.00001 0.00001 -0.00002 -0.00001 2.02068 A10 2.08498 -0.00000 0.00000 -0.00000 -0.00000 2.08498 A11 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A12 2.11188 0.00000 -0.00000 -0.00000 -0.00000 2.11188 A13 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A14 2.11838 -0.00000 -0.00000 0.00000 -0.00000 2.11838 A15 2.08797 0.00000 0.00000 -0.00000 -0.00000 2.08797 A16 2.07683 0.00000 0.00000 -0.00000 0.00000 2.07683 A17 2.06095 -0.00000 0.00000 -0.00001 -0.00001 2.06094 A18 2.10666 -0.00001 0.00002 -0.00002 0.00000 2.10666 A19 2.11558 0.00001 -0.00002 0.00002 0.00001 2.11558 A20 2.11428 0.00000 0.00000 0.00000 0.00001 2.11428 A21 2.09579 0.00000 -0.00001 0.00001 0.00000 2.09579 A22 2.07312 -0.00000 0.00000 -0.00001 -0.00001 2.07311 A23 2.09731 0.00000 -0.00001 0.00001 -0.00000 2.09731 A24 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A25 2.11611 -0.00000 0.00000 -0.00000 0.00000 2.11612 A26 2.24364 0.00000 0.00000 0.00001 0.00001 2.24365 A27 2.10371 0.00000 -0.00002 0.00002 -0.00000 2.10371 A28 1.93583 -0.00001 0.00002 -0.00003 -0.00001 1.93582 A29 1.82652 0.00000 -0.00002 0.00002 -0.00000 1.82651 A30 2.23205 -0.00002 0.00012 -0.00009 0.00004 2.23208 A31 2.22462 0.00001 -0.00011 0.00007 -0.00003 2.22459 A32 1.90011 -0.00000 0.00003 -0.00000 0.00003 1.90014 A33 2.33410 0.00001 -0.00005 0.00002 -0.00003 2.33406 A34 2.04898 -0.00000 0.00002 -0.00001 0.00000 2.04898 A35 1.91407 -0.00000 -0.00002 -0.00001 -0.00003 1.91404 A36 1.84824 0.00001 -0.00002 0.00003 0.00001 1.84826 A37 2.10528 0.00001 -0.00003 0.00003 -0.00001 2.10527 A38 2.10096 -0.00000 -0.00000 0.00000 -0.00000 2.10095 A39 2.07695 -0.00001 0.00003 -0.00003 0.00001 2.07696 A40 2.09928 0.00000 -0.00002 0.00002 -0.00000 2.09928 A41 2.08354 0.00000 -0.00001 0.00001 -0.00000 2.08354 A42 2.10036 -0.00001 0.00003 -0.00003 0.00000 2.10037 A43 2.10086 0.00000 -0.00001 0.00001 -0.00000 2.10086 A44 2.08637 -0.00001 0.00003 -0.00003 0.00000 2.08637 A45 2.09595 0.00000 -0.00002 0.00002 0.00000 2.09595 A46 2.08867 -0.00001 0.00003 -0.00002 0.00000 2.08867 A47 2.09782 0.00000 -0.00002 0.00002 0.00000 2.09782 A48 2.09670 0.00000 -0.00001 0.00001 -0.00000 2.09669 A49 2.09818 0.00000 -0.00001 0.00001 -0.00000 2.09818 A50 2.09693 0.00000 -0.00001 0.00001 -0.00000 2.09693 A51 2.08807 -0.00000 0.00002 -0.00002 0.00000 2.08808 A52 2.10243 0.00000 -0.00002 0.00002 -0.00000 2.10242 A53 2.09184 0.00001 -0.00004 0.00005 0.00000 2.09184 A54 2.08892 -0.00001 0.00006 -0.00006 0.00000 2.08892 D1 3.14109 0.00000 -0.00000 0.00012 0.00012 3.14121 D2 -1.06880 -0.00000 -0.00000 0.00011 0.00011 -1.06869 D3 1.06776 0.00000 -0.00001 0.00014 0.00013 1.06789 D4 0.00066 0.00000 -0.00007 0.00000 -0.00007 0.00059 D5 -3.14092 -0.00000 -0.00004 -0.00017 -0.00021 -3.14113 D6 3.14134 -0.00000 0.00003 -0.00010 -0.00006 3.14128 D7 0.00024 -0.00000 -0.00000 -0.00010 -0.00010 0.00014 D8 -0.00026 0.00000 0.00000 0.00008 0.00008 -0.00018 D9 -3.14137 0.00000 -0.00003 0.00008 0.00005 -3.14132 D10 -3.14155 0.00000 -0.00002 0.00010 0.00008 -3.14147 D11 0.00051 0.00000 -0.00004 0.00004 0.00000 0.00051 D12 0.00006 -0.00000 0.00001 -0.00007 -0.00006 -0.00000 D13 -3.14108 -0.00000 -0.00001 -0.00012 -0.00013 -3.14121 D14 0.00027 -0.00000 -0.00000 -0.00006 -0.00007 0.00020 D15 -3.14112 -0.00000 -0.00003 -0.00001 -0.00004 -3.14116 D16 3.14138 -0.00000 0.00003 -0.00006 -0.00003 3.14135 D17 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00004 D19 3.14125 0.00000 0.00001 0.00008 0.00009 3.14134 D20 3.14132 -0.00000 0.00002 -0.00002 0.00000 3.14132 D21 -0.00055 0.00000 0.00003 0.00003 0.00007 -0.00048 D22 -0.00015 -0.00000 0.00002 -0.00001 0.00001 -0.00015 D23 3.14009 0.00000 0.00007 0.00015 0.00022 3.14031 D24 -3.14146 -0.00000 0.00001 -0.00007 -0.00006 -3.14152 D25 -0.00122 0.00000 0.00006 0.00010 0.00016 -0.00106 D26 3.12085 0.00000 0.00109 0.00169 0.00278 3.12363 D27 -0.01991 0.00000 0.00110 0.00139 0.00250 -0.01742 D28 -0.02103 0.00000 0.00110 0.00175 0.00285 -0.01818 D29 3.12139 0.00000 0.00111 0.00145 0.00257 3.12396 D30 0.00015 0.00000 -0.00002 0.00003 0.00001 0.00017 D31 3.14127 0.00000 0.00000 0.00009 0.00009 3.14136 D32 -3.14011 -0.00000 -0.00007 -0.00013 -0.00020 -3.14031 D33 0.00102 -0.00000 -0.00005 -0.00008 -0.00013 0.00089 D34 -3.14043 -0.00000 -0.00002 -0.00034 -0.00036 -3.14078 D35 -0.00126 0.00000 0.00006 0.00010 0.00016 -0.00110 D36 0.00040 -0.00000 -0.00003 -0.00007 -0.00010 0.00031 D37 3.13957 0.00000 0.00005 0.00037 0.00042 3.13999 D38 3.14044 0.00000 0.00005 0.00026 0.00031 3.14075 D39 -0.00046 0.00000 0.00006 0.00002 0.00007 -0.00039 D40 -0.00017 0.00000 -0.00001 0.00009 0.00008 -0.00009 D41 3.14102 0.00000 -0.00001 0.00028 0.00027 3.14128 D42 -3.13935 -0.00000 -0.00009 -0.00034 -0.00043 -3.13978 D43 0.00184 -0.00000 -0.00009 -0.00016 -0.00025 0.00159 D44 -0.00010 -0.00000 0.00005 -0.00008 -0.00004 -0.00014 D45 -3.14136 -0.00000 0.00005 -0.00024 -0.00019 -3.14155 D46 -3.13951 0.00000 -0.00013 -0.00072 -0.00084 -3.14035 D47 0.00207 0.00000 -0.00013 -0.00075 -0.00087 0.00120 D48 0.00165 0.00000 -0.00013 -0.00052 -0.00065 0.00101 D49 -3.13995 0.00000 -0.00013 -0.00055 -0.00067 -3.14063 D50 0.00035 0.00000 -0.00007 0.00004 -0.00002 0.00033 D51 3.14155 -0.00000 -0.00002 0.00001 -0.00001 3.14155 D52 0.00003 -0.00000 -0.00000 -0.00006 -0.00006 -0.00003 D53 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00000 D54 -3.14155 -0.00000 0.00000 -0.00003 -0.00003 -3.14158 D55 -3.14150 0.00000 0.00001 -0.00002 -0.00001 -3.14151 D56 0.00023 0.00000 0.00003 -0.00010 -0.00007 0.00017 D57 0.00007 -0.00000 0.00001 -0.00005 -0.00004 0.00004 D58 -3.14138 -0.00000 0.00003 -0.00012 -0.00009 -3.14147 D59 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 D60 3.14158 0.00000 0.00001 -0.00003 -0.00001 3.14157 D61 3.14149 0.00000 -0.00001 0.00006 0.00005 3.14154 D62 -0.00008 0.00000 -0.00000 0.00004 0.00004 -0.00004 D63 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D64 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D65 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D66 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 D67 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 D68 3.14152 0.00000 -0.00001 0.00005 0.00004 3.14156 D69 -3.14155 -0.00000 -0.00001 -0.00002 -0.00002 -3.14158 D70 -0.00004 0.00000 -0.00001 0.00004 0.00002 -0.00002 D71 -0.00007 0.00000 -0.00000 0.00003 0.00003 -0.00004 D72 3.14138 0.00000 -0.00002 0.00010 0.00009 3.14147 D73 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D74 -0.00013 -0.00000 -0.00001 0.00005 0.00004 -0.00009 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006680 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-1.854845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392988 0.050403 -0.152957 2 8 0 0.282987 -0.356766 1.202615 3 6 0 1.366961 -0.203623 2.014401 4 6 0 2.597951 0.331875 1.611363 5 6 0 3.638956 0.441281 2.530511 6 6 0 3.485127 0.025350 3.860319 7 6 0 2.244242 -0.509317 4.246968 8 6 0 1.198984 -0.623793 3.341893 9 1 0 0.240052 -1.036636 3.638594 10 1 0 2.089858 -0.842800 5.268993 11 6 0 4.595021 0.147455 4.818995 12 6 0 4.617292 -0.200568 6.203309 13 6 0 5.881569 0.113442 6.618554 14 8 0 6.575974 0.613950 5.568522 15 7 0 5.763642 0.634274 4.435649 16 6 0 6.577605 0.016232 7.900455 17 6 0 7.914534 0.431269 8.022300 18 6 0 8.570831 0.335503 9.247211 19 6 0 7.907576 -0.173387 10.365588 20 6 0 6.578229 -0.588027 10.252044 21 6 0 5.917213 -0.494778 9.030607 22 1 0 4.883797 -0.819734 8.952051 23 1 0 6.054740 -0.985238 11.117343 24 1 0 8.422203 -0.246806 11.319650 25 1 0 9.604665 0.659915 9.327844 26 1 0 8.430198 0.826709 7.153817 27 1 0 3.816976 -0.616904 6.794665 28 1 0 4.590839 0.856564 2.216085 29 1 0 2.755082 0.664584 0.591782 30 1 0 -0.576491 -0.160935 -0.607554 31 1 0 0.606044 1.124202 -0.235536 32 1 0 1.172325 -0.513886 -0.681596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419670 0.000000 3 C 2.389685 1.362882 0.000000 4 C 2.837942 2.449563 1.401619 0.000000 5 C 4.229668 3.696311 2.417485 1.393016 0.000000 6 C 5.066393 4.178887 2.818948 2.436974 1.401803 7 C 4.806222 3.624621 2.418145 2.789109 2.407299 8 C 3.649404 2.342405 1.402496 2.421807 2.783197 9 H 3.947265 2.529438 2.145189 3.397378 3.868415 10 H 5.751063 4.476208 3.394628 3.875085 3.398214 11 C 6.510515 5.650317 4.290615 3.783015 2.497510 12 C 7.636089 6.619481 5.302038 5.044522 3.854680 13 C 8.716757 7.803692 6.456039 5.991813 4.674279 14 O 8.442880 7.720434 6.358774 5.618126 4.229113 15 N 7.088027 6.439895 5.088744 4.253191 2.860260 16 C 10.154216 9.199044 7.864145 7.449159 6.136174 17 C 11.115464 10.264970 8.908908 8.329229 6.959915 18 C 12.462807 11.570787 10.222521 9.694405 8.333585 19 C 12.928995 11.921747 10.607680 10.251042 8.943566 20 C 12.121421 11.026137 9.755195 9.557730 8.325915 21 C 10.730896 9.645776 8.367599 8.169825 6.951109 22 H 10.189488 9.024164 7.802481 7.774123 6.661528 23 H 12.654946 11.489557 10.268872 10.200384 9.033529 24 H 14.006332 12.985119 11.677584 11.336120 10.030049 25 H 13.232993 12.407524 11.049521 10.428122 9.046614 26 H 10.889828 10.158467 8.795709 8.060941 6.669296 27 H 7.774216 6.620254 5.387420 5.408588 4.397096 28 H 4.887148 4.588778 3.399715 2.147694 1.085083 29 H 2.551733 2.743633 2.168987 1.083942 2.142375 30 H 1.091427 2.013397 3.263966 3.904297 5.289623 31 H 1.097842 2.089477 2.721091 2.829578 4.161244 32 H 1.097837 2.089464 2.720762 2.829378 4.161038 6 7 8 9 10 6 C 0.000000 7 C 1.405404 0.000000 8 C 2.432407 1.387383 0.000000 9 H 3.421621 2.159853 1.085367 0.000000 10 H 2.164446 1.086085 2.134323 2.473370 0.000000 11 C 1.471678 2.506935 3.782819 4.664887 2.731107 12 C 2.611980 3.090948 4.477907 5.141693 2.770078 13 C 3.654936 4.386615 5.762519 6.483021 4.136760 14 O 3.580187 4.666061 5.949950 6.825904 4.726211 15 N 2.427638 3.705344 4.859541 5.825572 4.046344 16 C 5.087849 5.692293 7.079526 7.709512 5.272799 17 C 6.091511 6.876775 8.253362 8.959314 6.567405 18 C 7.414795 8.108136 9.494059 10.136135 7.695299 19 C 7.868677 8.344082 9.723187 10.236629 7.763326 20 C 7.127248 7.406117 8.757153 9.171230 6.711272 21 C 5.737374 6.031097 7.391874 7.848412 5.377686 22 H 5.347539 5.403833 6.714917 7.060045 4.622936 23 H 7.764573 7.870733 9.174237 9.473380 7.067091 24 H 8.949325 9.394623 10.768548 11.250336 8.778625 25 H 8.230750 9.019880 10.398798 11.087914 8.672067 26 H 5.995251 6.964250 8.302119 9.105347 6.822004 27 H 3.022085 2.995968 4.333077 4.788668 2.315521 28 H 2.148725 3.390669 3.868279 4.953493 4.296859 29 H 3.409533 3.872904 3.412399 4.301463 4.958935 30 H 6.040971 5.625326 4.354846 4.411730 6.489080 31 H 5.125683 5.044296 4.025552 4.451074 6.030808 32 H 5.125311 5.043785 4.025078 4.450443 6.029889 11 12 13 14 15 11 C 0.000000 12 C 1.427564 0.000000 13 C 2.212414 1.367270 0.000000 14 O 2.168774 2.214233 1.354723 0.000000 15 N 1.322733 2.266209 2.247276 1.394165 0.000000 16 C 3.666505 2.601948 1.461912 2.407319 3.612395 17 C 4.621783 3.818344 2.490876 2.801097 4.187077 18 C 5.954118 5.018284 3.767131 4.194013 5.578594 19 C 6.468435 5.305777 4.269337 5.040328 6.357118 20 C 5.830271 4.515269 3.765586 4.835300 5.999002 21 C 4.460754 3.125695 2.487811 3.694493 4.734130 22 H 4.254526 2.830189 2.703992 4.045637 4.825573 23 H 6.563760 5.179739 4.634240 5.798146 6.881322 24 H 7.553891 6.376240 5.355829 6.101224 7.431939 25 H 6.759354 5.947860 4.636845 4.827793 6.219943 26 H 4.541075 4.061652 2.700142 2.448791 3.812610 27 H 2.256738 1.078677 2.197035 3.260444 3.304529 28 H 2.697776 4.125068 4.647574 3.903646 2.520187 29 H 4.639195 5.975412 6.811803 6.274529 4.881359 30 H 7.502471 8.565326 9.695280 9.481672 8.140242 31 H 6.512623 7.700899 8.708120 8.341913 6.975730 32 H 6.512198 7.705055 8.709920 8.338789 6.970269 16 17 18 19 20 16 C 0.000000 17 C 1.405162 0.000000 18 C 2.426651 1.392948 0.000000 19 C 2.807429 2.420053 1.396296 0.000000 20 C 2.427982 2.792209 2.415173 1.397134 0.000000 21 C 1.405166 2.421474 2.788902 2.418059 1.391957 22 H 2.161869 3.408051 3.875037 3.399867 2.148201 23 H 3.409500 3.878738 3.401832 2.158063 1.086535 24 H 3.893921 3.404413 2.157817 1.086492 2.157883 25 H 3.408058 2.147852 1.086535 2.156714 3.401591 26 H 2.155561 1.084687 2.154845 3.404232 3.876890 27 H 3.040511 4.404059 5.433341 5.448047 4.424796 28 H 6.079923 6.703727 8.096207 8.858665 8.403166 29 H 8.273376 9.049143 10.433009 11.080509 10.464518 30 H 11.117495 12.121163 13.454975 13.870450 13.011659 31 H 10.152906 11.049255 12.408963 12.937540 12.189670 32 H 10.156263 11.050272 12.411307 12.942945 12.197285 21 22 23 24 25 21 C 0.000000 22 H 1.086147 0.000000 23 H 2.148006 2.467182 0.000000 24 H 3.402379 4.295823 2.488190 0.000000 25 H 3.875432 4.961570 4.302418 2.487499 0.000000 26 H 3.403493 4.303647 4.963415 4.301937 2.476608 27 H 3.070073 2.415277 4.881476 6.466884 6.445511 28 H 7.072702 6.947592 9.206934 9.938394 8.703691 29 H 9.086086 8.753783 11.153344 12.166924 11.101153 30 H 11.626426 11.028817 13.495403 14.941287 14.249276 31 H 10.802362 10.319390 12.768159 14.017644 13.139596 32 H 10.809311 10.328393 12.777914 14.023621 13.140436 26 27 28 29 30 26 H 0.000000 27 H 4.847146 0.000000 28 H 6.254819 4.871690 0.000000 29 H 8.677185 6.422272 2.458704 0.000000 30 H 11.930414 8.619936 5.975746 3.635831 0.000000 31 H 10.766078 7.922453 4.686221 2.348205 1.785599 32 H 10.764182 7.930905 4.686249 2.348489 1.785613 31 32 31 H 0.000000 32 H 1.789686 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736236 0.211839 0.013101 2 8 0 -5.749669 -0.808926 -0.000609 3 6 0 -4.437443 -0.440807 -0.000901 4 6 0 -3.978955 0.883638 0.012107 5 6 0 -2.610083 1.141865 0.010803 6 6 0 -1.671081 0.101135 -0.003557 7 6 0 -2.148540 -1.220615 -0.016675 8 6 0 -3.509120 -1.491999 -0.015323 9 1 0 -3.879724 -2.512081 -0.025655 10 1 0 -1.449564 -2.051793 -0.029189 11 6 0 -0.228209 0.390880 -0.005056 12 6 0 0.863870 -0.528501 0.001463 13 6 0 1.980370 0.260700 -0.002423 14 8 0 1.598216 1.560377 -0.010789 15 7 0 0.206337 1.640174 -0.012697 16 6 0 3.415358 -0.018559 0.000803 17 6 0 4.348944 1.031622 -0.003425 18 6 0 5.714619 0.757349 -0.000257 19 6 0 6.169534 -0.562742 0.007189 20 6 0 5.247168 -1.612126 0.011426 21 6 0 3.881239 -1.344226 0.008246 22 1 0 3.171767 -2.166634 0.011470 23 1 0 5.592665 -2.642252 0.017195 24 1 0 7.235398 -0.773438 0.009663 25 1 0 6.425969 1.578646 -0.003611 26 1 0 3.996060 2.057285 -0.009159 27 1 0 0.822376 -1.606348 0.009634 28 1 0 -2.257704 2.168083 0.021299 29 1 0 -4.674312 1.715068 0.023645 30 1 0 -7.698488 -0.303211 0.010362 31 1 0 -6.660350 0.834026 0.914423 32 1 0 -6.665443 0.853117 -0.875154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726480 0.1266333 0.1182807 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6330780595 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000014 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470269 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000419 0.000000863 -0.000003771 2 8 0.000001221 -0.000003779 0.000005111 3 6 -0.000001085 0.000009128 -0.000002695 4 6 -0.000001780 -0.000000429 -0.000000568 5 6 0.000003622 -0.000000566 0.000004385 6 6 -0.000003377 -0.000000328 0.000006247 7 6 0.000001574 -0.000000218 -0.000001620 8 6 0.000004212 -0.000002063 0.000000695 9 1 0.000000070 -0.000000042 0.000000367 10 1 -0.000002400 0.000002259 0.000001045 11 6 -0.000004152 -0.000003581 -0.000006709 12 6 0.000026900 0.000008584 0.000009984 13 6 -0.000009431 -0.000012588 0.000022382 14 8 -0.000024144 0.000001015 -0.000039400 15 7 0.000016510 0.000000124 0.000030218 16 6 -0.000000890 0.000008448 -0.000018674 17 6 -0.000003833 -0.000002952 0.000009199 18 6 -0.000003686 -0.000002669 -0.000000219 19 6 0.000005069 0.000000427 0.000007004 20 6 -0.000000485 0.000000748 0.000000160 21 6 0.000007060 0.000004609 -0.000010420 22 1 -0.000001511 -0.000003136 0.000008275 23 1 -0.000002509 -0.000000761 -0.000001915 24 1 -0.000001082 -0.000000451 -0.000001202 25 1 0.000000306 0.000002180 -0.000004691 26 1 0.000004041 0.000000773 0.000000785 27 1 -0.000009779 -0.000002147 -0.000014407 28 1 0.000000045 -0.000001127 -0.000000546 29 1 0.000000536 -0.000001273 0.000000264 30 1 -0.000000031 -0.000000116 -0.000000494 31 1 -0.000000159 -0.000000901 0.000000811 32 1 -0.000000414 -0.000000032 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039400 RMS 0.000008276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035763 RMS 0.000004691 Search for a local minimum. Step number 16 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.24D-08 DEPred=-1.85D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.67D-03 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00123 0.00371 0.01274 0.01290 Eigenvalues --- 0.01345 0.01394 0.01502 0.01567 0.01717 Eigenvalues --- 0.01734 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.01773 0.01794 0.01813 0.02087 0.02452 Eigenvalues --- 0.04443 0.04842 0.09663 0.10269 0.15130 Eigenvalues --- 0.15903 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16017 0.16035 0.16039 0.16333 Eigenvalues --- 0.16491 0.17132 0.20246 0.21974 0.22012 Eigenvalues --- 0.22157 0.23079 0.23508 0.23967 0.24169 Eigenvalues --- 0.24849 0.25265 0.25412 0.25905 0.27381 Eigenvalues --- 0.28557 0.30718 0.32647 0.34267 0.34757 Eigenvalues --- 0.34792 0.34801 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34826 0.34844 0.34881 Eigenvalues --- 0.34955 0.35073 0.36668 0.37874 0.38270 Eigenvalues --- 0.38325 0.38886 0.39939 0.40718 0.41519 Eigenvalues --- 0.41706 0.41759 0.41790 0.41801 0.42151 Eigenvalues --- 0.42865 0.45669 0.47282 0.51415 0.58515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.64580419D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00493814 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68279 0.00000 -0.00003 0.00003 0.00000 2.68279 R2 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06250 R3 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 R4 2.07461 -0.00000 0.00000 -0.00000 0.00000 2.07461 R5 2.57547 -0.00000 -0.00001 0.00004 0.00002 2.57550 R6 2.64868 -0.00000 0.00001 0.00000 0.00001 2.64868 R7 2.65033 0.00000 -0.00002 0.00001 -0.00000 2.65033 R8 2.63242 0.00000 0.00001 -0.00001 0.00000 2.63242 R9 2.04835 -0.00000 -0.00000 -0.00000 -0.00001 2.04835 R10 2.64902 -0.00000 -0.00000 -0.00000 -0.00000 2.64902 R11 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R12 2.65583 -0.00000 0.00001 -0.00001 -0.00000 2.65583 R13 2.78107 -0.00001 0.00004 -0.00003 0.00001 2.78108 R14 2.62177 -0.00000 -0.00001 0.00000 -0.00000 2.62177 R15 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R16 2.05105 -0.00000 0.00000 -0.00000 0.00000 2.05105 R17 2.69771 -0.00001 -0.00000 -0.00000 -0.00000 2.69770 R18 2.49960 -0.00001 0.00002 -0.00001 0.00000 2.49961 R19 2.58377 -0.00001 0.00003 -0.00003 0.00000 2.58377 R20 2.03840 0.00000 -0.00000 0.00000 -0.00000 2.03840 R21 2.56005 0.00001 -0.00007 -0.00000 -0.00007 2.55999 R22 2.76261 -0.00001 0.00000 0.00001 0.00001 2.76262 R23 2.63459 -0.00004 0.00011 0.00001 0.00012 2.63471 R24 2.65537 -0.00000 -0.00001 0.00001 -0.00000 2.65537 R25 2.65538 -0.00000 -0.00001 0.00000 -0.00001 2.65537 R26 2.63229 -0.00000 -0.00001 0.00000 -0.00001 2.63228 R27 2.04976 0.00000 0.00001 -0.00000 0.00001 2.04977 R28 2.63862 0.00000 0.00001 -0.00001 0.00000 2.63862 R29 2.05325 0.00000 -0.00000 0.00000 -0.00000 2.05325 R30 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R31 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R32 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R33 2.05325 0.00000 -0.00000 0.00000 -0.00000 2.05325 R34 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 A1 1.84767 0.00000 -0.00006 0.00005 -0.00001 1.84766 A2 1.94699 -0.00000 0.00002 -0.00002 0.00000 1.94699 A3 1.94698 -0.00000 0.00001 -0.00001 0.00001 1.94699 A4 1.90757 0.00000 0.00001 -0.00000 0.00000 1.90758 A5 1.90760 -0.00000 0.00000 -0.00001 -0.00001 1.90760 A6 1.90578 0.00000 0.00001 -0.00001 0.00000 1.90579 A7 2.06564 0.00000 -0.00001 0.00005 0.00003 2.06567 A8 2.17753 0.00000 0.00003 0.00000 0.00003 2.17755 A9 2.02068 -0.00000 -0.00002 0.00001 -0.00002 2.02067 A10 2.08498 -0.00000 -0.00000 -0.00001 -0.00001 2.08497 A11 2.09047 -0.00000 0.00001 0.00000 0.00001 2.09048 A12 2.11188 0.00000 -0.00001 0.00001 -0.00000 2.11188 A13 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08083 A14 2.11838 0.00000 -0.00000 0.00000 -0.00000 2.11838 A15 2.08797 -0.00000 -0.00000 -0.00000 -0.00000 2.08797 A16 2.07683 0.00000 0.00000 0.00000 0.00001 2.07684 A17 2.06094 0.00000 -0.00001 0.00001 -0.00001 2.06094 A18 2.10666 -0.00001 0.00000 0.00000 0.00000 2.10666 A19 2.11558 0.00001 0.00001 -0.00001 0.00000 2.11558 A20 2.11428 -0.00000 0.00001 -0.00001 0.00001 2.11429 A21 2.09579 0.00000 0.00001 0.00000 0.00001 2.09580 A22 2.07311 -0.00000 -0.00002 0.00001 -0.00001 2.07310 A23 2.09731 0.00000 -0.00000 0.00001 0.00001 2.09731 A24 2.06976 -0.00000 -0.00000 -0.00000 -0.00000 2.06976 A25 2.11612 -0.00000 0.00000 -0.00001 -0.00000 2.11612 A26 2.24365 0.00000 0.00003 -0.00002 0.00001 2.24366 A27 2.10371 -0.00000 -0.00000 -0.00004 -0.00004 2.10367 A28 1.93582 -0.00000 -0.00002 0.00005 0.00003 1.93585 A29 1.82651 0.00000 -0.00001 -0.00001 -0.00002 1.82650 A30 2.23208 -0.00002 0.00007 0.00003 0.00010 2.23219 A31 2.22459 0.00002 -0.00007 -0.00002 -0.00008 2.22450 A32 1.90014 -0.00001 0.00006 -0.00002 0.00004 1.90018 A33 2.33406 0.00001 -0.00006 -0.00001 -0.00007 2.33399 A34 2.04898 -0.00000 0.00001 0.00002 0.00003 2.04901 A35 1.91404 0.00001 -0.00006 0.00004 -0.00002 1.91403 A36 1.84826 0.00000 0.00003 -0.00006 -0.00004 1.84822 A37 2.10527 0.00001 -0.00001 -0.00001 -0.00002 2.10525 A38 2.10095 -0.00000 -0.00000 0.00001 0.00001 2.10096 A39 2.07696 -0.00001 0.00001 -0.00000 0.00001 2.07697 A40 2.09928 0.00001 -0.00000 0.00000 0.00000 2.09928 A41 2.08354 0.00000 -0.00000 -0.00000 -0.00001 2.08353 A42 2.10037 -0.00001 0.00001 0.00000 0.00001 2.10037 A43 2.10086 0.00000 -0.00001 -0.00000 -0.00001 2.10085 A44 2.08637 -0.00001 0.00000 0.00001 0.00001 2.08638 A45 2.09595 0.00000 0.00001 -0.00001 0.00000 2.09595 A46 2.08867 -0.00001 0.00001 0.00000 0.00001 2.08868 A47 2.09782 0.00000 0.00000 -0.00000 0.00000 2.09783 A48 2.09669 0.00000 -0.00001 0.00000 -0.00001 2.09669 A49 2.09818 0.00000 -0.00000 0.00000 -0.00000 2.09818 A50 2.09693 0.00000 -0.00000 -0.00000 -0.00000 2.09693 A51 2.08808 -0.00000 0.00000 0.00000 0.00001 2.08808 A52 2.10242 0.00000 -0.00001 0.00000 -0.00001 2.10241 A53 2.09184 0.00001 0.00001 -0.00000 0.00000 2.09185 A54 2.08892 -0.00001 0.00000 0.00000 0.00000 2.08892 D1 3.14121 -0.00000 0.00023 -0.00009 0.00015 3.14135 D2 -1.06869 0.00000 0.00022 -0.00007 0.00015 -1.06854 D3 1.06789 -0.00000 0.00026 -0.00010 0.00016 1.06805 D4 0.00059 -0.00000 -0.00015 -0.00019 -0.00034 0.00025 D5 -3.14113 0.00000 -0.00043 0.00019 -0.00024 -3.14138 D6 3.14128 0.00000 -0.00013 0.00029 0.00017 3.14145 D7 0.00014 0.00000 -0.00019 0.00014 -0.00005 0.00009 D8 -0.00018 -0.00000 0.00017 -0.00009 0.00007 -0.00011 D9 -3.14132 -0.00000 0.00010 -0.00025 -0.00015 -3.14147 D10 -3.14147 -0.00000 0.00015 -0.00023 -0.00007 -3.14154 D11 0.00051 -0.00000 0.00001 -0.00028 -0.00027 0.00024 D12 -0.00000 0.00000 -0.00011 0.00013 0.00001 0.00001 D13 -3.14121 0.00000 -0.00026 0.00007 -0.00019 -3.14139 D14 0.00020 0.00000 -0.00013 0.00003 -0.00010 0.00010 D15 -3.14116 -0.00000 -0.00009 -0.00011 -0.00020 -3.14136 D16 3.14135 0.00000 -0.00007 0.00018 0.00012 3.14146 D17 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D18 -0.00004 -0.00000 0.00004 -0.00000 0.00004 0.00000 D19 3.14134 -0.00000 0.00018 -0.00004 0.00014 3.14148 D20 3.14132 0.00000 0.00000 0.00014 0.00014 3.14146 D21 -0.00048 0.00000 0.00013 0.00010 0.00024 -0.00025 D22 -0.00015 0.00000 0.00001 0.00004 0.00005 -0.00010 D23 3.14031 0.00000 0.00045 0.00019 0.00064 3.14095 D24 -3.14152 0.00000 -0.00012 0.00007 -0.00005 -3.14157 D25 -0.00106 0.00000 0.00032 0.00022 0.00054 -0.00053 D26 3.12363 0.00000 0.00556 0.00345 0.00900 3.13264 D27 -0.01742 0.00000 0.00499 0.00369 0.00869 -0.00873 D28 -0.01818 0.00000 0.00569 0.00341 0.00911 -0.00908 D29 3.12396 0.00000 0.00513 0.00366 0.00879 3.13274 D30 0.00017 -0.00000 0.00003 -0.00010 -0.00008 0.00009 D31 3.14136 -0.00000 0.00017 -0.00004 0.00013 3.14149 D32 -3.14031 -0.00000 -0.00041 -0.00025 -0.00066 -3.14096 D33 0.00089 -0.00000 -0.00026 -0.00019 -0.00045 0.00044 D34 -3.14078 0.00000 -0.00071 0.00025 -0.00046 -3.14125 D35 -0.00110 0.00000 0.00032 0.00039 0.00071 -0.00039 D36 0.00031 0.00000 -0.00019 0.00002 -0.00017 0.00014 D37 3.13999 0.00000 0.00084 0.00017 0.00101 3.14099 D38 3.14075 -0.00000 0.00062 -0.00015 0.00047 3.14122 D39 -0.00039 -0.00000 0.00015 0.00006 0.00020 -0.00018 D40 -0.00009 -0.00000 0.00016 -0.00009 0.00006 -0.00003 D41 3.14128 -0.00000 0.00053 -0.00024 0.00029 3.14157 D42 -3.13978 -0.00000 -0.00087 -0.00024 -0.00111 -3.14089 D43 0.00159 -0.00000 -0.00049 -0.00038 -0.00088 0.00071 D44 -0.00014 0.00000 -0.00008 0.00013 0.00006 -0.00008 D45 -3.14155 0.00000 -0.00038 0.00025 -0.00013 3.14150 D46 -3.14035 0.00000 -0.00169 -0.00089 -0.00258 3.14026 D47 0.00120 0.00000 -0.00175 -0.00078 -0.00252 -0.00132 D48 0.00101 0.00000 -0.00129 -0.00104 -0.00233 -0.00132 D49 -3.14063 0.00000 -0.00135 -0.00093 -0.00228 3.14028 D50 0.00033 0.00000 -0.00005 -0.00012 -0.00016 0.00016 D51 3.14155 0.00000 -0.00001 0.00010 0.00009 -3.14155 D52 -0.00003 0.00000 -0.00011 0.00012 0.00001 -0.00002 D53 -0.00000 -0.00000 0.00005 -0.00001 0.00004 0.00004 D54 -3.14158 -0.00000 -0.00005 0.00001 -0.00005 3.14156 D55 -3.14151 -0.00000 -0.00001 -0.00012 -0.00014 3.14154 D56 0.00017 0.00000 -0.00013 -0.00016 -0.00029 -0.00013 D57 0.00004 0.00000 -0.00007 -0.00001 -0.00008 -0.00004 D58 -3.14147 0.00000 -0.00019 -0.00005 -0.00024 3.14147 D59 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00002 D60 3.14157 0.00000 -0.00002 -0.00000 -0.00003 3.14154 D61 3.14154 0.00000 0.00010 0.00001 0.00011 -3.14154 D62 -0.00004 0.00000 0.00008 -0.00002 0.00006 0.00002 D63 0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00000 D64 -3.14157 -0.00000 0.00002 -0.00003 -0.00001 -3.14158 D65 -3.14157 -0.00000 0.00001 0.00000 0.00001 -3.14156 D66 0.00001 -0.00000 0.00004 -0.00000 0.00004 0.00005 D67 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 D68 3.14156 -0.00000 0.00008 -0.00000 0.00008 -3.14154 D69 -3.14158 0.00000 -0.00005 0.00001 -0.00004 3.14157 D70 -0.00002 -0.00000 0.00005 0.00000 0.00005 0.00003 D71 -0.00004 0.00000 0.00006 0.00001 0.00007 0.00003 D72 3.14147 -0.00000 0.00017 0.00005 0.00022 -3.14149 D73 3.14159 0.00000 -0.00004 0.00002 -0.00002 3.14157 D74 -0.00009 -0.00000 0.00008 0.00006 0.00014 0.00005 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.021307 0.001800 NO RMS Displacement 0.004938 0.001200 NO Predicted change in Energy=-4.322982D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394345 0.046094 -0.154100 2 8 0 0.282875 -0.356505 1.202718 3 6 0 1.366631 -0.202597 2.014673 4 6 0 2.598916 0.329140 1.610599 5 6 0 3.639589 0.439569 2.530004 6 6 0 3.484115 0.028488 3.861127 7 6 0 2.241928 -0.502385 4.248819 8 6 0 1.197020 -0.617924 3.343479 9 1 0 0.237047 -1.027732 3.641023 10 1 0 2.086051 -0.831526 5.272025 11 6 0 4.593623 0.151770 4.820111 12 6 0 4.617439 -0.200815 6.203241 13 6 0 5.880705 0.116260 6.619240 14 8 0 6.573084 0.622796 5.570808 15 7 0 5.760357 0.644186 4.438160 16 6 0 6.577408 0.016889 7.900619 17 6 0 7.913829 0.433427 8.022889 18 6 0 8.570818 0.335492 9.247252 19 6 0 7.908764 -0.177109 10.364649 20 6 0 6.579922 -0.593240 10.250681 21 6 0 5.918204 -0.497788 9.029793 22 1 0 4.885122 -0.823734 8.950947 23 1 0 6.057356 -0.993265 11.115239 24 1 0 8.423924 -0.252221 11.318290 25 1 0 9.604257 0.661074 9.328224 26 1 0 8.428579 0.831655 7.155134 27 1 0 3.819107 -0.622872 6.793220 28 1 0 4.592528 0.851762 2.214717 29 1 0 2.757376 0.657951 0.589963 30 1 0 -0.575284 -0.164925 -0.608527 31 1 0 0.609423 1.119227 -0.240022 32 1 0 1.172914 -0.521331 -0.680511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419672 0.000000 3 C 2.389720 1.362895 0.000000 4 C 2.838030 2.449596 1.401623 0.000000 5 C 4.229757 3.696342 2.417495 1.393018 0.000000 6 C 5.066461 4.178910 2.818959 2.436974 1.401802 7 C 4.806256 3.624624 2.418146 2.789101 2.407293 8 C 3.649419 2.342403 1.402494 2.421800 2.783195 9 H 3.947252 2.529422 2.145186 3.397374 3.868414 10 H 5.751080 4.476197 3.394622 3.875076 3.398211 11 C 6.510597 5.650346 4.290633 3.783025 2.497518 12 C 7.636182 6.619509 5.302062 5.044566 3.854731 13 C 8.716834 7.803711 6.456049 5.991822 4.674289 14 O 8.442984 7.720490 6.358815 5.618140 4.229120 15 N 7.088064 6.439897 5.088729 4.253124 2.860172 16 C 10.154291 9.199045 7.864142 7.449178 6.136200 17 C 11.115566 10.264998 8.908928 8.329264 6.959953 18 C 12.462900 11.570798 10.222527 9.694437 8.333623 19 C 12.929052 11.921717 10.607651 10.251057 8.943590 20 C 12.121451 11.026081 9.755144 9.557730 8.325930 21 C 10.730924 9.645724 8.367549 8.169818 6.951114 22 H 10.189483 9.024080 7.802403 7.774096 6.661516 23 H 12.654958 11.489480 10.268806 10.200380 9.033542 24 H 14.006387 12.985082 11.677549 11.336136 10.030076 25 H 13.233108 12.407556 11.049545 10.428169 9.046663 26 H 10.889946 10.158517 8.795745 8.060977 6.669332 27 H 7.774430 6.620392 5.387558 5.408766 4.397274 28 H 4.887242 4.588808 3.399721 2.147692 1.085082 29 H 2.551845 2.743673 2.168988 1.083939 2.142370 30 H 1.091427 2.013393 3.263990 3.904378 5.289702 31 H 1.097841 2.089478 2.721071 2.829685 4.161356 32 H 1.097839 2.089471 2.720870 2.829482 4.161156 6 7 8 9 10 6 C 0.000000 7 C 1.405404 0.000000 8 C 2.432408 1.387381 0.000000 9 H 3.421622 2.159851 1.085368 0.000000 10 H 2.164449 1.086085 2.134314 2.473355 0.000000 11 C 1.471685 2.506943 3.782827 4.664894 2.731119 12 C 2.611992 3.090915 4.477889 5.141652 2.769997 13 C 3.654933 4.386606 5.762512 6.483007 4.136748 14 O 3.580216 4.666112 5.949996 6.825957 4.726287 15 N 2.427619 3.705377 4.859557 5.825607 4.046428 16 C 5.087838 5.692247 7.079484 7.709447 5.272722 17 C 6.091520 6.876758 8.253348 8.959282 6.567370 18 C 7.414793 8.108095 9.494021 10.136071 7.695229 19 C 7.868646 8.343992 9.723100 10.236502 7.763187 20 C 7.127200 7.405997 8.757037 9.171065 6.711086 21 C 5.737323 6.030982 7.391765 7.848264 5.377509 22 H 5.347465 5.403679 6.714772 7.059852 4.622697 23 H 7.764516 7.870589 9.174095 9.473178 7.066864 24 H 8.949291 9.394524 10.768450 11.250192 8.778471 25 H 8.230763 9.019860 10.398781 11.087874 8.672025 26 H 5.995272 6.964264 8.302135 9.105356 6.822018 27 H 3.022195 2.995995 4.333138 4.788676 2.315395 28 H 2.148727 3.390665 3.868276 4.953490 4.296861 29 H 3.409528 3.872892 3.412391 4.301459 4.958923 30 H 6.041021 5.625334 4.354838 4.411688 6.489064 31 H 5.125717 5.044243 4.025473 4.450910 6.030632 32 H 5.125468 5.043952 4.025221 4.450612 6.030152 11 12 13 14 15 11 C 0.000000 12 C 1.427562 0.000000 13 C 2.212398 1.367272 0.000000 14 O 2.168797 2.214239 1.354687 0.000000 15 N 1.322735 2.266230 2.247287 1.394229 0.000000 16 C 3.666487 2.601916 1.461918 2.407314 3.612436 17 C 4.621784 3.818321 2.490867 2.801099 4.187140 18 C 5.954109 5.018250 3.767123 4.194011 5.578651 19 C 6.468402 5.305724 4.269330 5.040317 6.357157 20 C 5.830225 4.515209 3.765589 4.835287 5.999026 21 C 4.460703 3.125633 2.487817 3.694477 4.734144 22 H 4.254455 2.830119 2.704003 4.045616 4.825564 23 H 6.563708 5.179678 4.634249 5.798133 6.881340 24 H 7.553857 6.376183 5.355821 6.101214 7.431980 25 H 6.759358 5.947834 4.636837 4.827799 6.220014 26 H 4.541086 4.061636 2.700118 2.448790 3.812676 27 H 2.256791 1.078676 2.196992 3.260425 3.304572 28 H 2.697789 4.125150 4.647600 3.903636 2.520042 29 H 4.639199 5.975467 6.811812 6.274526 4.881261 30 H 7.502533 8.565386 9.695332 9.481764 8.140274 31 H 6.512661 7.702099 8.708721 8.341309 6.974465 32 H 6.512385 7.704124 8.709545 8.339656 6.971647 16 17 18 19 20 16 C 0.000000 17 C 1.405161 0.000000 18 C 2.426646 1.392943 0.000000 19 C 2.807416 2.420046 1.396298 0.000000 20 C 2.427973 2.792206 2.415177 1.397131 0.000000 21 C 1.405161 2.421475 2.788907 2.418058 1.391958 22 H 2.161867 3.408052 3.875043 3.399866 2.148205 23 H 3.409494 3.878734 3.401832 2.158057 1.086534 24 H 3.893908 3.404406 2.157819 1.086491 2.157876 25 H 3.408056 2.147852 1.086534 2.156716 3.401593 26 H 2.155557 1.084689 2.154848 3.404232 3.876890 27 H 3.040370 4.403931 5.433184 5.447854 4.424592 28 H 6.079987 6.703798 8.096288 8.858746 8.403243 29 H 8.273409 9.049188 10.433060 11.080551 10.464550 30 H 11.117537 12.121238 13.455035 13.870466 13.011642 31 H 10.153917 11.049903 12.409932 12.939084 12.191564 32 H 10.155493 11.049917 12.410625 12.941628 12.195568 21 22 23 24 25 21 C 0.000000 22 H 1.086148 0.000000 23 H 2.148010 2.467192 0.000000 24 H 3.402375 4.295819 2.488177 0.000000 25 H 3.875436 4.961575 4.302415 2.487500 0.000000 26 H 3.403491 4.303644 4.963413 4.301939 2.476618 27 H 3.069872 2.415061 4.881270 6.466683 6.445365 28 H 7.072763 6.947640 9.207016 9.938482 8.703779 29 H 9.086105 8.753785 11.153377 12.166971 11.101216 30 H 11.626410 11.028763 13.495361 14.941297 14.249363 31 H 10.804044 10.321366 12.770456 14.019339 13.140329 32 H 10.807791 10.326516 12.775767 14.022154 13.140030 26 27 28 29 30 26 H 0.000000 27 H 4.847047 0.000000 28 H 6.254871 4.871901 0.000000 29 H 8.677222 6.422474 2.458693 0.000000 30 H 11.930514 8.620107 5.975838 3.635949 0.000000 31 H 10.766161 7.924864 4.686406 2.348478 1.785602 32 H 10.764413 7.929017 4.686309 2.348474 1.785610 31 32 31 H 0.000000 32 H 1.789688 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736314 0.211766 0.006455 2 8 0 -5.749660 -0.808983 -0.000951 3 6 0 -4.437434 -0.440815 -0.000801 4 6 0 -3.978972 0.883687 0.006472 5 6 0 -2.610100 1.141931 0.006046 6 6 0 -1.671067 0.101160 -0.001660 7 6 0 -2.148498 -1.220643 -0.009013 8 6 0 -3.509074 -1.492041 -0.008566 9 1 0 -3.879649 -2.512171 -0.014330 10 1 0 -1.449503 -2.051873 -0.015697 11 6 0 -0.228188 0.390916 -0.002146 12 6 0 0.863903 -0.528466 0.000640 13 6 0 1.980379 0.260781 -0.000842 14 8 0 1.598247 1.560450 -0.004303 15 7 0 0.206304 1.640250 -0.005250 16 6 0 3.415363 -0.018547 0.000513 17 6 0 4.348972 1.031613 -0.003324 18 6 0 5.714638 0.757301 -0.002059 19 6 0 6.169514 -0.562817 0.003049 20 6 0 5.247125 -1.612178 0.006905 21 6 0 3.881200 -1.344234 0.005671 22 1 0 3.171704 -2.166623 0.008791 23 1 0 5.592602 -2.642317 0.010934 24 1 0 7.235372 -0.773553 0.004036 25 1 0 6.426012 1.578576 -0.005111 26 1 0 3.996103 2.057292 -0.007343 27 1 0 0.822538 -1.606343 0.003949 28 1 0 -2.257755 2.168196 0.011905 29 1 0 -4.674349 1.715153 0.012669 30 1 0 -7.698524 -0.303366 0.004674 31 1 0 -6.661840 0.838192 0.904953 32 1 0 -6.664222 0.848863 -0.884701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726405 0.1266336 0.1182800 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6316645720 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000046 0.000001 -0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683470327 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002823 0.000001022 -0.000001799 2 8 0.000008024 -0.000000739 0.000011225 3 6 -0.000002409 0.000002918 -0.000009276 4 6 -0.000006322 -0.000001082 -0.000000552 5 6 -0.000000181 0.000000605 0.000002465 6 6 -0.000002821 -0.000002707 0.000010209 7 6 0.000001414 0.000002003 0.000001247 8 6 0.000000699 -0.000001035 0.000000671 9 1 0.000000894 -0.000000210 0.000000376 10 1 -0.000001464 0.000000879 0.000000359 11 6 -0.000011920 -0.000001084 -0.000016399 12 6 0.000037072 0.000009224 0.000011706 13 6 -0.000020504 -0.000020353 0.000039602 14 8 -0.000029611 0.000008701 -0.000073247 15 7 0.000031205 -0.000006071 0.000060163 16 6 0.000002392 0.000011854 -0.000025689 17 6 -0.000002146 -0.000004574 0.000005609 18 6 -0.000004275 -0.000003340 0.000003419 19 6 0.000007445 0.000001076 0.000006929 20 6 -0.000002032 0.000001634 -0.000000579 21 6 0.000006604 0.000002797 -0.000007812 22 1 -0.000000714 -0.000003345 0.000008756 23 1 -0.000003209 -0.000001224 -0.000001742 24 1 -0.000000352 -0.000000568 -0.000000864 25 1 0.000000661 0.000002786 -0.000004625 26 1 0.000003022 0.000002110 0.000002972 27 1 -0.000015272 -0.000000279 -0.000021034 28 1 0.000000579 -0.000000708 -0.000000797 29 1 -0.000000212 0.000000158 -0.000002692 30 1 0.000000348 0.000000174 -0.000000618 31 1 0.000000792 -0.000000773 0.000001218 32 1 -0.000000531 0.000000153 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073247 RMS 0.000013624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061076 RMS 0.000007354 Search for a local minimum. Step number 17 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.76D-08 DEPred=-4.32D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.86D-02 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00018 0.00094 0.00371 0.01275 0.01290 Eigenvalues --- 0.01349 0.01400 0.01504 0.01576 0.01719 Eigenvalues --- 0.01724 0.01760 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01769 Eigenvalues --- 0.01776 0.01795 0.01816 0.02090 0.02418 Eigenvalues --- 0.04442 0.04854 0.09664 0.10269 0.15219 Eigenvalues --- 0.15873 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16017 0.16034 0.16042 0.16299 Eigenvalues --- 0.16494 0.17253 0.20330 0.21965 0.22013 Eigenvalues --- 0.22157 0.23078 0.23615 0.23840 0.24109 Eigenvalues --- 0.24856 0.25227 0.25472 0.25917 0.27567 Eigenvalues --- 0.28506 0.30627 0.32644 0.34435 0.34759 Eigenvalues --- 0.34798 0.34802 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.34814 0.34825 0.34844 0.34891 Eigenvalues --- 0.34961 0.35147 0.36855 0.37907 0.38271 Eigenvalues --- 0.38354 0.38855 0.40138 0.40922 0.41528 Eigenvalues --- 0.41730 0.41759 0.41790 0.41794 0.42155 Eigenvalues --- 0.43726 0.46997 0.48956 0.52342 0.58982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.79147865D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44556 -0.44556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00330422 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68279 0.00000 0.00000 0.00000 0.00000 2.68279 R2 2.06250 -0.00000 0.00000 -0.00000 0.00000 2.06250 R3 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 R4 2.07461 -0.00000 0.00000 -0.00000 0.00000 2.07462 R5 2.57550 -0.00002 0.00001 -0.00003 -0.00002 2.57548 R6 2.64868 -0.00001 0.00000 -0.00001 -0.00001 2.64868 R7 2.65033 0.00000 -0.00000 0.00000 0.00000 2.65033 R8 2.63242 -0.00000 0.00000 -0.00000 -0.00000 2.63242 R9 2.04835 0.00000 -0.00000 0.00001 0.00000 2.04835 R10 2.64902 -0.00000 -0.00000 -0.00000 -0.00000 2.64902 R11 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R12 2.65583 -0.00000 -0.00000 -0.00000 -0.00000 2.65583 R13 2.78108 -0.00001 0.00001 -0.00002 -0.00001 2.78107 R14 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R15 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 R16 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R17 2.69770 -0.00001 -0.00000 -0.00001 -0.00001 2.69769 R18 2.49961 -0.00001 0.00000 -0.00001 -0.00001 2.49960 R19 2.58377 -0.00001 0.00000 -0.00000 -0.00000 2.58377 R20 2.03840 -0.00000 -0.00000 0.00000 0.00000 2.03840 R21 2.55999 0.00002 -0.00003 0.00004 0.00001 2.55999 R22 2.76262 -0.00001 0.00000 -0.00002 -0.00001 2.76261 R23 2.63471 -0.00006 0.00005 -0.00007 -0.00002 2.63469 R24 2.65537 0.00000 -0.00000 0.00000 0.00000 2.65537 R25 2.65537 0.00000 -0.00000 0.00000 -0.00000 2.65537 R26 2.63228 0.00000 -0.00000 0.00000 -0.00000 2.63228 R27 2.04977 -0.00000 0.00000 -0.00000 0.00000 2.04977 R28 2.63862 -0.00000 0.00000 0.00000 0.00000 2.63862 R29 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R30 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R31 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R32 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R33 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R34 2.05252 0.00000 0.00000 0.00000 0.00000 2.05252 A1 1.84766 0.00000 -0.00000 0.00001 0.00001 1.84767 A2 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A3 1.94699 -0.00000 0.00000 -0.00001 -0.00000 1.94698 A4 1.90758 0.00000 0.00000 0.00000 0.00001 1.90758 A5 1.90760 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 1.90579 0.00000 0.00000 -0.00000 -0.00000 1.90578 A7 2.06567 -0.00001 0.00001 -0.00004 -0.00002 2.06565 A8 2.17755 -0.00001 0.00001 -0.00002 -0.00001 2.17754 A9 2.02067 0.00000 -0.00001 0.00001 0.00000 2.02067 A10 2.08497 0.00000 -0.00001 0.00001 0.00001 2.08497 A11 2.09048 -0.00000 0.00000 -0.00001 -0.00000 2.09048 A12 2.11188 0.00000 -0.00000 0.00000 0.00000 2.11188 A13 2.08083 0.00000 -0.00000 0.00001 0.00000 2.08083 A14 2.11838 0.00000 -0.00000 0.00000 0.00000 2.11838 A15 2.08797 -0.00000 -0.00000 -0.00000 -0.00001 2.08796 A16 2.07684 -0.00000 0.00000 0.00000 0.00001 2.07684 A17 2.06094 0.00000 -0.00000 0.00001 0.00000 2.06094 A18 2.10666 -0.00001 0.00000 -0.00001 -0.00001 2.10666 A19 2.11558 0.00001 0.00000 0.00000 0.00000 2.11559 A20 2.11429 -0.00000 0.00000 -0.00001 -0.00000 2.11428 A21 2.09580 0.00000 0.00000 0.00000 0.00001 2.09581 A22 2.07310 0.00000 -0.00001 0.00000 -0.00000 2.07309 A23 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A24 2.06976 0.00000 -0.00000 0.00000 0.00000 2.06976 A25 2.11612 -0.00000 -0.00000 0.00000 0.00000 2.11612 A26 2.24366 0.00000 0.00001 0.00000 0.00001 2.24367 A27 2.10367 0.00001 -0.00002 0.00002 -0.00000 2.10367 A28 1.93585 -0.00001 0.00001 -0.00002 -0.00000 1.93585 A29 1.82650 0.00000 -0.00001 0.00001 0.00001 1.82650 A30 2.23219 -0.00003 0.00005 -0.00007 -0.00002 2.23217 A31 2.22450 0.00003 -0.00004 0.00006 0.00002 2.22452 A32 1.90018 -0.00002 0.00002 -0.00003 -0.00001 1.90017 A33 2.33399 0.00002 -0.00003 0.00005 0.00001 2.33401 A34 2.04901 -0.00000 0.00001 -0.00002 -0.00001 2.04901 A35 1.91403 0.00001 -0.00001 0.00001 -0.00000 1.91403 A36 1.84822 0.00001 -0.00002 0.00002 0.00001 1.84823 A37 2.10525 0.00001 -0.00001 0.00002 0.00001 2.10527 A38 2.10096 -0.00000 0.00000 -0.00000 0.00000 2.10096 A39 2.07697 -0.00001 0.00000 -0.00002 -0.00001 2.07696 A40 2.09928 0.00001 0.00000 0.00001 0.00001 2.09929 A41 2.08353 0.00000 -0.00000 0.00001 0.00000 2.08354 A42 2.10037 -0.00001 0.00000 -0.00001 -0.00001 2.10036 A43 2.10085 0.00000 -0.00000 0.00001 0.00001 2.10086 A44 2.08638 -0.00001 0.00000 -0.00002 -0.00001 2.08636 A45 2.09595 0.00000 0.00000 0.00001 0.00001 2.09596 A46 2.08868 -0.00001 0.00000 -0.00001 -0.00001 2.08866 A47 2.09783 0.00000 0.00000 0.00001 0.00001 2.09783 A48 2.09669 0.00000 -0.00000 0.00001 0.00000 2.09669 A49 2.09818 0.00000 -0.00000 0.00000 0.00000 2.09818 A50 2.09693 0.00000 -0.00000 0.00001 0.00001 2.09693 A51 2.08808 -0.00001 0.00000 -0.00001 -0.00001 2.08807 A52 2.10241 0.00001 -0.00000 0.00001 0.00001 2.10242 A53 2.09185 0.00001 0.00000 0.00001 0.00001 2.09186 A54 2.08892 -0.00001 0.00000 -0.00002 -0.00002 2.08890 D1 3.14135 0.00000 0.00007 0.00007 0.00014 3.14149 D2 -1.06854 0.00000 0.00007 0.00008 0.00015 -1.06839 D3 1.06805 -0.00000 0.00007 0.00007 0.00014 1.06819 D4 0.00025 0.00000 -0.00015 -0.00001 -0.00016 0.00009 D5 -3.14138 0.00000 -0.00011 -0.00012 -0.00022 3.14158 D6 3.14145 0.00000 0.00007 -0.00005 0.00002 3.14147 D7 0.00009 0.00000 -0.00002 -0.00007 -0.00009 -0.00000 D8 -0.00011 0.00000 0.00003 0.00006 0.00009 -0.00002 D9 -3.14147 -0.00000 -0.00007 0.00004 -0.00002 -3.14149 D10 -3.14154 -0.00000 -0.00003 0.00005 0.00002 -3.14152 D11 0.00024 -0.00000 -0.00012 0.00005 -0.00007 0.00016 D12 0.00001 -0.00000 0.00001 -0.00004 -0.00004 -0.00002 D13 -3.14139 -0.00000 -0.00008 -0.00005 -0.00013 -3.14153 D14 0.00010 0.00000 -0.00004 -0.00002 -0.00006 0.00003 D15 -3.14136 -0.00000 -0.00009 -0.00003 -0.00012 -3.14148 D16 3.14146 0.00000 0.00005 -0.00001 0.00005 3.14151 D17 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 D18 0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 D19 3.14148 -0.00000 0.00006 0.00001 0.00007 3.14155 D20 3.14146 0.00000 0.00006 -0.00001 0.00005 3.14151 D21 -0.00025 0.00000 0.00011 0.00003 0.00013 -0.00012 D22 -0.00010 0.00000 0.00002 0.00004 0.00006 -0.00004 D23 3.14095 0.00000 0.00028 0.00006 0.00035 3.14130 D24 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D25 -0.00053 0.00000 0.00024 0.00002 0.00026 -0.00026 D26 3.13264 0.00000 0.00401 0.00062 0.00463 3.13727 D27 -0.00873 0.00000 0.00387 0.00058 0.00445 -0.00427 D28 -0.00908 0.00000 0.00406 0.00066 0.00472 -0.00436 D29 3.13274 0.00000 0.00392 0.00062 0.00454 3.13729 D30 0.00009 -0.00000 -0.00003 -0.00001 -0.00004 0.00005 D31 3.14149 -0.00000 0.00006 0.00000 0.00006 3.14155 D32 -3.14096 -0.00000 -0.00029 -0.00003 -0.00032 -3.14128 D33 0.00044 -0.00000 -0.00020 -0.00002 -0.00022 0.00022 D34 -3.14125 0.00000 -0.00021 -0.00005 -0.00026 -3.14150 D35 -0.00039 0.00000 0.00032 -0.00027 0.00005 -0.00034 D36 0.00014 0.00000 -0.00008 -0.00001 -0.00009 0.00005 D37 3.14099 0.00000 0.00045 -0.00023 0.00022 3.14121 D38 3.14122 -0.00000 0.00021 0.00006 0.00026 3.14148 D39 -0.00018 -0.00000 0.00009 0.00002 0.00011 -0.00007 D40 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00000 D41 3.14157 -0.00000 0.00013 -0.00010 0.00003 -3.14159 D42 -3.14089 0.00000 -0.00049 0.00021 -0.00028 -3.14117 D43 0.00071 -0.00000 -0.00039 0.00011 -0.00028 0.00043 D44 -0.00008 0.00000 0.00003 0.00001 0.00004 -0.00004 D45 3.14150 0.00000 -0.00006 0.00010 0.00004 3.14154 D46 3.14026 0.00000 -0.00115 0.00227 0.00112 3.14138 D47 -0.00132 0.00000 -0.00112 0.00222 0.00109 -0.00023 D48 -0.00132 0.00000 -0.00104 0.00216 0.00112 -0.00020 D49 3.14028 0.00000 -0.00102 0.00211 0.00109 3.14137 D50 0.00016 0.00000 -0.00007 -0.00002 -0.00010 0.00007 D51 -3.14155 -0.00000 0.00004 -0.00011 -0.00006 3.14158 D52 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D53 0.00004 -0.00000 0.00002 -0.00005 -0.00003 0.00000 D54 3.14156 0.00000 -0.00002 0.00004 0.00001 3.14158 D55 3.14154 0.00000 -0.00006 0.00014 0.00008 -3.14157 D56 -0.00013 0.00000 -0.00013 0.00030 0.00017 0.00004 D57 -0.00004 0.00000 -0.00004 0.00008 0.00005 0.00000 D58 3.14147 0.00000 -0.00011 0.00024 0.00014 -3.14157 D59 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 D60 3.14154 0.00000 -0.00001 0.00004 0.00003 3.14157 D61 -3.14154 -0.00000 0.00005 -0.00009 -0.00005 -3.14158 D62 0.00002 -0.00000 0.00003 -0.00005 -0.00002 0.00000 D63 -0.00000 -0.00000 -0.00002 0.00003 0.00002 0.00002 D64 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14157 D65 -3.14156 -0.00000 0.00000 -0.00002 -0.00001 -3.14157 D66 0.00005 -0.00000 0.00002 -0.00004 -0.00002 0.00003 D67 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D68 -3.14154 -0.00000 0.00004 -0.00008 -0.00004 -3.14159 D69 3.14157 0.00000 -0.00002 0.00002 0.00001 3.14158 D70 0.00003 -0.00000 0.00002 -0.00006 -0.00003 -0.00000 D71 0.00003 -0.00000 0.00003 -0.00006 -0.00003 -0.00000 D72 -3.14149 -0.00000 0.00010 -0.00022 -0.00012 3.14158 D73 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D74 0.00005 0.00000 0.00006 -0.00014 -0.00008 -0.00003 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013990 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-2.395812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395093 0.044084 -0.154637 2 8 0 0.282534 -0.355486 1.202988 3 6 0 1.366298 -0.201655 2.014929 4 6 0 2.599624 0.327032 1.610044 5 6 0 3.640216 0.437676 2.529513 6 6 0 3.483607 0.029885 3.861514 7 6 0 2.240354 -0.497873 4.250036 8 6 0 1.195533 -0.613645 3.344627 9 1 0 0.234718 -1.021000 3.642820 10 1 0 2.083477 -0.824123 5.274015 11 6 0 4.593021 0.153438 4.820563 12 6 0 4.617406 -0.200801 6.203253 13 6 0 5.880395 0.117097 6.619464 14 8 0 6.572077 0.625669 5.571555 15 7 0 5.759143 0.647648 4.439079 16 6 0 6.577403 0.016882 7.900605 17 6 0 7.912980 0.435936 8.023525 18 6 0 8.570238 0.337244 9.247682 19 6 0 7.909305 -0.178623 10.364240 20 6 0 6.581314 -0.597289 10.249619 21 6 0 5.919337 -0.501109 9.028927 22 1 0 4.886957 -0.829153 8.949569 23 1 0 6.059618 -0.999902 11.113502 24 1 0 8.424670 -0.254312 11.317725 25 1 0 9.603007 0.664827 9.329146 26 1 0 8.426861 0.836742 7.156442 27 1 0 3.819670 -0.624657 6.792749 28 1 0 4.594001 0.847399 2.213565 29 1 0 2.758988 0.653209 0.588702 30 1 0 -0.574784 -0.166149 -0.608899 31 1 0 0.612118 1.116648 -0.242731 32 1 0 1.172793 -0.525828 -0.679646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419673 0.000000 3 C 2.389695 1.362885 0.000000 4 C 2.837977 2.449577 1.401619 0.000000 5 C 4.229704 3.696323 2.417488 1.393018 0.000000 6 C 5.066417 4.178892 2.818951 2.436974 1.401801 7 C 4.806230 3.624615 2.418145 2.789105 2.407295 8 C 3.649405 2.342398 1.402495 2.421801 2.783193 9 H 3.947252 2.529422 2.145187 3.397374 3.868412 10 H 5.751059 4.476190 3.394621 3.875081 3.398215 11 C 6.510543 5.650323 4.290620 3.783015 2.497507 12 C 7.636141 6.619493 5.302053 5.044564 3.854727 13 C 8.716783 7.803691 6.456038 5.991813 4.674278 14 O 8.442905 7.720453 6.358789 5.618109 4.229086 15 N 7.087986 6.439861 5.088704 4.253093 2.860137 16 C 10.154241 9.199027 7.864131 7.449167 6.136185 17 C 11.115507 10.264978 8.908917 8.329247 6.959934 18 C 12.462847 11.570783 10.222519 9.694425 8.333607 19 C 12.929027 11.921722 10.607661 10.251066 8.943595 20 C 12.121437 11.026089 9.755155 9.557745 8.325938 21 C 10.730906 9.645728 8.367557 8.169831 6.951122 22 H 10.189502 9.024111 7.802437 7.774142 6.661557 23 H 12.654947 11.489484 10.268811 10.200394 9.033549 24 H 14.006363 12.985088 11.677560 11.336145 10.030080 25 H 13.233032 12.407526 11.049523 10.428137 9.046628 26 H 10.889879 10.158498 8.795737 8.060957 6.669310 27 H 7.774388 6.620363 5.387535 5.408757 4.397265 28 H 4.887180 4.588785 3.399712 2.147688 1.085082 29 H 2.551781 2.743654 2.168986 1.083940 2.142373 30 H 1.091427 2.013399 3.263975 3.904330 5.289656 31 H 1.097840 2.089476 2.720981 2.829566 4.161216 32 H 1.097839 2.089470 2.720894 2.829469 4.161156 6 7 8 9 10 6 C 0.000000 7 C 1.405403 0.000000 8 C 2.432403 1.387379 0.000000 9 H 3.421618 2.159850 1.085368 0.000000 10 H 2.164453 1.086085 2.134311 2.473352 0.000000 11 C 1.471679 2.506940 3.782820 4.664889 2.731127 12 C 2.611983 3.090903 4.477878 5.141644 2.769983 13 C 3.654927 4.386602 5.762506 6.483005 4.136752 14 O 3.580202 4.666110 5.949986 6.825955 4.726305 15 N 2.427607 3.705378 4.859549 5.825606 4.046449 16 C 5.087828 5.692242 7.079479 7.709448 5.272726 17 C 6.091515 6.876765 8.253351 8.959294 6.567394 18 C 7.414789 8.108102 9.494026 10.136085 7.695251 19 C 7.868655 8.344004 9.723114 10.236522 7.763204 20 C 7.127203 7.405998 8.757044 9.171075 6.711083 21 C 5.737325 6.030980 7.391770 7.848270 5.377502 22 H 5.347489 5.403689 6.714792 7.059867 4.622686 23 H 7.764510 7.870576 9.174090 9.473172 7.066838 24 H 8.949299 9.394535 10.768464 11.250213 8.778487 25 H 8.230748 9.019861 10.398778 11.087884 8.672047 26 H 5.995275 6.964284 8.302148 9.105381 6.822062 27 H 3.022169 2.995947 4.333100 4.788635 2.315319 28 H 2.148729 3.390668 3.868273 4.953487 4.296868 29 H 3.409530 3.872898 3.412393 4.301459 4.958929 30 H 6.040990 5.625326 4.354841 4.411709 6.489064 31 H 5.125556 5.044085 4.025348 4.450784 6.030421 32 H 5.125506 5.044030 4.025295 4.450718 6.030290 11 12 13 14 15 11 C 0.000000 12 C 1.427554 0.000000 13 C 2.212396 1.367272 0.000000 14 O 2.168791 2.214235 1.354690 0.000000 15 N 1.322730 2.266217 2.247280 1.394219 0.000000 16 C 3.666480 2.601918 1.461911 2.407306 3.612420 17 C 4.621785 3.818329 2.490873 2.801103 4.187134 18 C 5.954110 5.018260 3.767128 4.194014 5.578645 19 C 6.468412 5.305743 4.269341 5.040327 6.357158 20 C 5.830227 4.515221 3.765589 4.835286 5.999017 21 C 4.460703 3.125643 2.487811 3.694471 4.734132 22 H 4.254477 2.830148 2.704015 4.045629 4.825574 23 H 6.563701 5.179680 4.634240 5.798126 6.881324 24 H 7.553867 6.376201 5.355831 6.101224 7.431980 25 H 6.759349 5.947835 4.636834 4.827791 6.219996 26 H 4.541097 4.061652 2.700134 2.448804 3.812681 27 H 2.256772 1.078676 2.197002 3.260426 3.304554 28 H 2.697781 4.125152 4.647590 3.903593 2.519993 29 H 4.639191 5.975469 6.811805 6.274490 4.881225 30 H 7.502493 8.565363 9.695298 9.481699 8.140207 31 H 6.512473 7.702513 8.708821 8.340749 6.973605 32 H 6.512423 7.703590 8.709298 8.340008 6.972302 16 17 18 19 20 16 C 0.000000 17 C 1.405162 0.000000 18 C 2.426653 1.392943 0.000000 19 C 2.807434 2.420050 1.396300 0.000000 20 C 2.427980 2.792200 2.415170 1.397132 0.000000 21 C 1.405160 2.421466 2.788901 2.418063 1.391960 22 H 2.161877 3.408053 3.875038 3.399864 2.148194 23 H 3.409495 3.878729 3.401831 2.158063 1.086535 24 H 3.893925 3.404412 2.157824 1.086491 2.157879 25 H 3.408056 2.147843 1.086535 2.156723 3.401593 26 H 2.155561 1.084690 2.154842 3.404233 3.876884 27 H 3.040397 4.403960 5.433218 5.447900 4.424633 28 H 6.079972 6.703771 8.096266 8.858750 8.403255 29 H 8.273398 9.049167 10.433044 11.080562 10.464570 30 H 11.117506 12.121196 13.455000 13.870461 13.011650 31 H 10.154212 11.049748 12.409959 12.939648 12.192551 32 H 10.155050 11.049900 12.410437 12.940965 12.194508 21 22 23 24 25 21 C 0.000000 22 H 1.086149 0.000000 23 H 2.148005 2.467163 0.000000 24 H 3.402381 4.295814 2.488188 0.000000 25 H 3.875431 4.961571 4.302424 2.487517 0.000000 26 H 3.403487 4.303654 4.963409 4.301939 2.476594 27 H 3.069912 2.415118 4.881299 6.466729 6.445392 28 H 7.072775 6.947690 9.207031 9.938486 8.703733 29 H 9.086124 8.753841 11.153400 12.166982 11.101175 30 H 11.626414 11.028803 13.495374 14.941295 14.249305 31 H 10.804969 10.322731 12.771807 14.019972 13.140056 32 H 10.806788 10.325154 12.774354 14.021424 13.140095 26 27 28 29 30 26 H 0.000000 27 H 4.847079 0.000000 28 H 6.254834 4.871905 0.000000 29 H 8.677192 6.422475 2.458691 0.000000 30 H 11.930462 8.620084 5.975778 3.635881 0.000000 31 H 10.765515 7.925813 4.686286 2.348427 1.785605 32 H 10.764867 7.927951 4.686266 2.348372 1.785609 31 32 31 H 0.000000 32 H 1.789686 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736275 0.211829 0.003168 2 8 0 -5.749653 -0.808972 -0.000386 3 6 0 -4.437433 -0.440823 -0.000392 4 6 0 -3.978974 0.883692 0.002982 5 6 0 -2.610100 1.141926 0.002769 6 6 0 -1.671069 0.101132 -0.000807 7 6 0 -2.148499 -1.220688 -0.004191 8 6 0 -3.509075 -1.492075 -0.003970 9 1 0 -3.879654 -2.512216 -0.006618 10 1 0 -1.449507 -2.051942 -0.007291 11 6 0 -0.228196 0.390888 -0.001033 12 6 0 0.863895 -0.528485 0.000445 13 6 0 1.980370 0.260765 -0.000430 14 8 0 1.598224 1.560436 -0.002297 15 7 0 0.206290 1.640221 -0.002729 16 6 0 3.415352 -0.018539 0.000223 17 6 0 4.348959 1.031631 -0.001300 18 6 0 5.714627 0.757332 -0.000645 19 6 0 6.169527 -0.562787 0.001545 20 6 0 5.247142 -1.612160 0.003067 21 6 0 3.881212 -1.344226 0.002414 22 1 0 3.171742 -2.166644 0.003593 23 1 0 5.592618 -2.642306 0.004779 24 1 0 7.235386 -0.773513 0.002070 25 1 0 6.425980 1.578632 -0.001859 26 1 0 3.996088 2.057317 -0.003010 27 1 0 0.822513 -1.606366 0.002288 28 1 0 -2.257758 2.168205 0.005488 29 1 0 -4.674352 1.715176 0.005878 30 1 0 -7.698507 -0.303266 0.002397 31 1 0 -6.662344 0.841089 0.899728 32 1 0 -6.663588 0.846106 -0.889951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726659 0.1266341 0.1182802 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6339522330 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000031 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470362 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001108 -0.000000328 -0.000003114 2 8 0.000003270 -0.000002409 0.000004126 3 6 -0.000003367 0.000009515 -0.000001471 4 6 -0.000001696 -0.000001874 -0.000000774 5 6 -0.000000381 0.000000100 0.000000419 6 6 -0.000005093 0.000001035 0.000009595 7 6 0.000001638 0.000000135 0.000000461 8 6 0.000001152 -0.000003015 -0.000000412 9 1 0.000000758 0.000000006 0.000000299 10 1 -0.000000927 0.000000546 -0.000000133 11 6 -0.000011680 -0.000003761 -0.000017385 12 6 0.000033715 0.000007771 0.000017004 13 6 -0.000019949 -0.000019098 0.000036063 14 8 -0.000029072 0.000009797 -0.000069754 15 7 0.000036261 -0.000004202 0.000053785 16 6 0.000003787 0.000011043 -0.000019484 17 6 -0.000002939 -0.000003013 0.000003788 18 6 -0.000003657 -0.000002736 0.000003638 19 6 0.000005506 0.000001354 0.000004315 20 6 -0.000001298 0.000000817 -0.000001411 21 6 0.000005270 0.000000753 -0.000005065 22 1 -0.000000521 -0.000000838 0.000007239 23 1 -0.000002463 -0.000000942 -0.000001439 24 1 -0.000000092 -0.000000489 -0.000000737 25 1 0.000000553 0.000001772 -0.000003613 26 1 0.000002595 0.000001111 0.000002701 27 1 -0.000013094 -0.000001439 -0.000019438 28 1 0.000000605 -0.000000487 0.000000136 29 1 0.000000336 -0.000000396 -0.000000899 30 1 0.000000324 -0.000000071 -0.000000103 31 1 0.000000244 -0.000000762 0.000001338 32 1 -0.000000893 0.000000105 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069754 RMS 0.000012775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057311 RMS 0.000006459 Search for a local minimum. Step number 18 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.58D-08 DEPred=-2.40D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.50D-03 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00014 0.00104 0.00372 0.01277 0.01290 Eigenvalues --- 0.01357 0.01411 0.01509 0.01594 0.01727 Eigenvalues --- 0.01736 0.01760 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01770 Eigenvalues --- 0.01779 0.01795 0.01819 0.02094 0.02493 Eigenvalues --- 0.04459 0.04844 0.09671 0.10269 0.15298 Eigenvalues --- 0.15666 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16017 0.16036 0.16051 0.16172 Eigenvalues --- 0.16493 0.17006 0.19481 0.21903 0.22014 Eigenvalues --- 0.22071 0.23011 0.23083 0.23666 0.24123 Eigenvalues --- 0.24853 0.25022 0.25493 0.25752 0.27664 Eigenvalues --- 0.28501 0.30651 0.32645 0.34512 0.34758 Eigenvalues --- 0.34802 0.34803 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34825 0.34844 0.34893 Eigenvalues --- 0.34973 0.35208 0.37163 0.38026 0.38271 Eigenvalues --- 0.38380 0.38835 0.40127 0.40947 0.41513 Eigenvalues --- 0.41740 0.41748 0.41788 0.41797 0.42229 Eigenvalues --- 0.43823 0.46393 0.48685 0.52687 0.54173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.52261914D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70196 -0.56581 -0.13615 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00299350 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68279 0.00000 0.00000 0.00000 0.00000 2.68280 R2 2.06250 -0.00000 0.00000 -0.00000 -0.00000 2.06250 R3 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 R4 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07461 R5 2.57548 -0.00000 -0.00001 0.00001 -0.00000 2.57548 R6 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64867 R7 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R8 2.63242 -0.00000 0.00000 0.00000 0.00000 2.63243 R9 2.04835 0.00000 0.00000 -0.00000 -0.00000 2.04835 R10 2.64902 0.00000 -0.00000 -0.00000 -0.00000 2.64902 R11 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R12 2.65583 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R13 2.78107 -0.00000 -0.00001 0.00000 -0.00000 2.78107 R14 2.62177 0.00000 -0.00000 0.00000 -0.00000 2.62177 R15 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R16 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R17 2.69769 -0.00000 -0.00001 -0.00000 -0.00001 2.69767 R18 2.49960 -0.00000 -0.00001 0.00001 -0.00000 2.49960 R19 2.58377 -0.00001 0.00000 -0.00000 -0.00000 2.58377 R20 2.03840 -0.00000 0.00000 -0.00000 -0.00000 2.03840 R21 2.55999 0.00002 -0.00001 0.00005 0.00004 2.56004 R22 2.76261 -0.00001 -0.00001 -0.00002 -0.00002 2.76259 R23 2.63469 -0.00006 0.00000 -0.00010 -0.00009 2.63460 R24 2.65537 0.00000 0.00000 0.00000 0.00000 2.65538 R25 2.65537 0.00000 -0.00000 0.00001 0.00000 2.65537 R26 2.63228 0.00000 -0.00000 -0.00000 -0.00000 2.63228 R27 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R28 2.63862 -0.00000 0.00000 -0.00000 -0.00000 2.63862 R29 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 R30 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R31 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R32 2.63042 -0.00000 0.00000 -0.00001 -0.00000 2.63042 R33 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R34 2.05252 0.00000 0.00000 0.00000 0.00000 2.05253 A1 1.84767 0.00000 0.00000 -0.00001 -0.00001 1.84766 A2 1.94699 -0.00000 -0.00000 -0.00000 -0.00000 1.94698 A3 1.94698 0.00000 -0.00000 0.00000 0.00000 1.94698 A4 1.90758 0.00000 0.00000 0.00000 0.00001 1.90759 A5 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 1.90578 0.00000 -0.00000 0.00001 0.00001 1.90579 A7 2.06565 -0.00000 -0.00001 0.00001 0.00000 2.06565 A8 2.17754 -0.00000 -0.00000 0.00001 0.00001 2.17755 A9 2.02067 0.00000 0.00000 -0.00001 -0.00001 2.02066 A10 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A11 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A12 2.11188 0.00000 0.00000 0.00000 0.00000 2.11188 A13 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A14 2.11838 0.00000 0.00000 0.00000 0.00000 2.11839 A15 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A16 2.07684 -0.00000 0.00000 -0.00001 -0.00000 2.07684 A17 2.06094 0.00000 0.00000 -0.00000 0.00000 2.06094 A18 2.10666 -0.00001 -0.00001 -0.00002 -0.00002 2.10664 A19 2.11559 0.00001 0.00000 0.00002 0.00002 2.11561 A20 2.11428 -0.00000 -0.00000 -0.00000 -0.00000 2.11428 A21 2.09581 0.00000 0.00001 0.00000 0.00001 2.09581 A22 2.07309 0.00000 -0.00000 -0.00000 -0.00000 2.07309 A23 2.09731 0.00000 0.00000 0.00000 0.00000 2.09732 A24 2.06976 0.00000 -0.00000 -0.00000 -0.00000 2.06976 A25 2.11612 -0.00000 0.00000 -0.00000 -0.00000 2.11611 A26 2.24367 -0.00000 0.00001 -0.00001 0.00000 2.24367 A27 2.10367 0.00001 -0.00001 0.00003 0.00002 2.10369 A28 1.93585 -0.00001 0.00000 -0.00002 -0.00002 1.93583 A29 1.82650 0.00000 0.00000 0.00002 0.00002 1.82652 A30 2.23217 -0.00002 -0.00000 -0.00011 -0.00012 2.23205 A31 2.22452 0.00002 0.00000 0.00009 0.00009 2.22461 A32 1.90017 -0.00002 -0.00000 -0.00005 -0.00005 1.90012 A33 2.33401 0.00002 0.00000 0.00006 0.00007 2.33407 A34 2.04901 -0.00000 -0.00000 -0.00002 -0.00002 2.04899 A35 1.91403 0.00001 -0.00000 0.00003 0.00003 1.91406 A36 1.84823 0.00001 0.00000 0.00001 0.00001 1.84824 A37 2.10527 0.00001 0.00001 0.00002 0.00003 2.10530 A38 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10097 A39 2.07696 -0.00001 -0.00001 -0.00003 -0.00004 2.07692 A40 2.09929 0.00000 0.00001 0.00001 0.00002 2.09930 A41 2.08354 0.00000 0.00000 0.00001 0.00001 2.08355 A42 2.10036 -0.00001 -0.00001 -0.00002 -0.00003 2.10033 A43 2.10086 0.00000 0.00000 0.00001 0.00001 2.10087 A44 2.08636 -0.00001 -0.00001 -0.00002 -0.00003 2.08633 A45 2.09596 0.00000 0.00001 0.00001 0.00002 2.09598 A46 2.08866 -0.00001 -0.00001 -0.00002 -0.00003 2.08864 A47 2.09783 0.00000 0.00001 0.00001 0.00002 2.09785 A48 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 A49 2.09818 0.00000 0.00000 0.00001 0.00001 2.09819 A50 2.09693 0.00000 0.00000 0.00001 0.00001 2.09694 A51 2.08807 -0.00000 -0.00001 -0.00001 -0.00002 2.08805 A52 2.10242 0.00000 0.00000 0.00002 0.00002 2.10244 A53 2.09186 0.00001 0.00001 0.00003 0.00004 2.09190 A54 2.08890 -0.00001 -0.00002 -0.00005 -0.00006 2.08884 D1 3.14149 0.00000 0.00012 -0.00005 0.00007 3.14156 D2 -1.06839 0.00000 0.00012 -0.00006 0.00007 -1.06833 D3 1.06819 0.00000 0.00012 -0.00005 0.00007 1.06826 D4 0.00009 -0.00000 -0.00016 0.00001 -0.00015 -0.00006 D5 3.14158 0.00000 -0.00019 0.00014 -0.00005 3.14153 D6 3.14147 0.00000 0.00004 0.00008 0.00012 3.14159 D7 -0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00000 D8 -0.00002 -0.00000 0.00007 -0.00006 0.00001 -0.00001 D9 -3.14149 -0.00000 -0.00004 -0.00007 -0.00010 3.14159 D10 -3.14152 -0.00000 0.00001 -0.00008 -0.00007 -3.14159 D11 0.00016 -0.00000 -0.00009 -0.00008 -0.00017 -0.00001 D12 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00000 D13 -3.14153 0.00000 -0.00012 0.00005 -0.00007 3.14159 D14 0.00003 0.00000 -0.00006 0.00002 -0.00004 -0.00001 D15 -3.14148 -0.00000 -0.00011 0.00001 -0.00010 -3.14158 D16 3.14151 0.00000 0.00005 0.00002 0.00007 3.14158 D17 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D18 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00002 D19 3.14155 -0.00000 0.00007 -0.00001 0.00006 -3.14157 D20 3.14151 0.00000 0.00005 0.00003 0.00009 -3.14159 D21 -0.00012 0.00000 0.00012 -0.00001 0.00012 0.00000 D22 -0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00002 D23 3.14130 -0.00000 0.00033 -0.00002 0.00031 -3.14158 D24 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D25 -0.00026 0.00000 0.00026 0.00002 0.00027 0.00001 D26 3.13727 0.00000 0.00448 0.00001 0.00449 -3.14143 D27 -0.00427 0.00000 0.00431 0.00004 0.00435 0.00007 D28 -0.00436 -0.00000 0.00455 -0.00003 0.00452 0.00016 D29 3.13729 0.00000 0.00438 -0.00000 0.00438 -3.14152 D30 0.00005 -0.00000 -0.00004 -0.00000 -0.00004 0.00001 D31 3.14155 -0.00000 0.00006 0.00000 0.00006 -3.14157 D32 -3.14128 -0.00000 -0.00031 -0.00002 -0.00033 3.14157 D33 0.00022 -0.00000 -0.00021 -0.00001 -0.00023 -0.00001 D34 -3.14150 0.00000 -0.00024 0.00004 -0.00021 3.14148 D35 -0.00034 0.00000 0.00013 0.00005 0.00019 -0.00015 D36 0.00005 0.00000 -0.00009 0.00001 -0.00008 -0.00003 D37 3.14121 0.00000 0.00029 0.00003 0.00032 3.14153 D38 3.14148 -0.00000 0.00025 -0.00004 0.00021 -3.14149 D39 -0.00007 -0.00000 0.00011 -0.00002 0.00009 0.00002 D40 -0.00000 -0.00000 0.00003 0.00000 0.00003 0.00003 D41 -3.14159 -0.00000 0.00006 0.00003 0.00009 -3.14150 D42 -3.14117 0.00000 -0.00035 -0.00002 -0.00036 -3.14153 D43 0.00043 -0.00000 -0.00032 0.00001 -0.00030 0.00013 D44 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 D45 3.14154 0.00000 0.00001 -0.00003 -0.00002 3.14152 D46 3.14138 0.00000 0.00044 -0.00000 0.00043 -3.14137 D47 -0.00023 0.00000 0.00042 0.00001 0.00043 0.00020 D48 -0.00020 0.00000 0.00047 0.00003 0.00050 0.00029 D49 3.14137 0.00000 0.00046 0.00004 0.00050 -3.14132 D50 0.00007 0.00000 -0.00009 0.00002 -0.00007 -0.00001 D51 3.14158 0.00000 -0.00003 0.00003 -0.00001 3.14157 D52 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D53 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 D54 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D55 -3.14157 -0.00000 0.00004 -0.00003 0.00001 -3.14156 D56 0.00004 -0.00000 0.00008 -0.00005 0.00003 0.00007 D57 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 D58 -3.14157 -0.00000 0.00006 -0.00004 0.00003 -3.14155 D59 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D60 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D61 -3.14158 -0.00000 -0.00002 0.00001 -0.00001 3.14159 D62 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D63 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 D64 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D65 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D66 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 D67 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 D68 -3.14159 -0.00000 -0.00002 0.00001 -0.00001 3.14159 D69 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D70 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 D71 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D72 3.14158 0.00000 -0.00005 0.00003 -0.00003 3.14155 D73 3.14158 0.00000 0.00001 -0.00000 0.00000 3.14158 D74 -0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012815 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-1.755415D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395832 0.042000 -0.155233 2 8 0 0.282273 -0.354674 1.203159 3 6 0 1.365988 -0.200736 2.015142 4 6 0 2.600248 0.325232 1.609566 5 6 0 3.640728 0.436139 2.529134 6 6 0 3.483071 0.031336 3.861921 7 6 0 2.238886 -0.493708 4.251134 8 6 0 1.194182 -0.609751 3.345625 9 1 0 0.232630 -1.014961 3.644365 10 1 0 2.081087 -0.817341 5.275800 11 6 0 4.592374 0.155209 4.821055 12 6 0 4.617359 -0.200806 6.203272 13 6 0 5.880000 0.118081 6.619776 14 8 0 6.570907 0.628904 5.572421 15 7 0 5.757824 0.651425 4.440124 16 6 0 6.577358 0.016983 7.900643 17 6 0 7.912268 0.438018 8.024071 18 6 0 8.569852 0.338467 9.247983 19 6 0 7.909932 -0.180241 10.363821 20 6 0 6.582610 -0.600894 10.248698 21 6 0 5.920316 -0.503869 9.028247 22 1 0 4.888469 -0.833513 8.948563 23 1 0 6.061671 -1.005736 11.111997 24 1 0 8.425549 -0.256602 11.317114 25 1 0 9.602093 0.667626 9.329797 26 1 0 8.425396 0.841049 7.157574 27 1 0 3.820242 -0.626713 6.792126 28 1 0 4.595269 0.843667 2.212629 29 1 0 2.760463 0.648994 0.587591 30 1 0 -0.574217 -0.167720 -0.609361 31 1 0 0.614464 1.114062 -0.245412 32 1 0 1.172846 -0.530115 -0.678859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419675 0.000000 3 C 2.389697 1.362884 0.000000 4 C 2.837990 2.449581 1.401618 0.000000 5 C 4.229719 3.696325 2.417486 1.393020 0.000000 6 C 5.066427 4.178891 2.818952 2.436976 1.401799 7 C 4.806236 3.624613 2.418149 2.789108 2.407293 8 C 3.649404 2.342393 1.402496 2.421800 2.783187 9 H 3.947245 2.529412 2.145187 3.397372 3.868406 10 H 5.751059 4.476181 3.394622 3.875084 3.398216 11 C 6.510548 5.650321 4.290619 3.783007 2.497490 12 C 7.636153 6.619500 5.302060 5.044560 3.854711 13 C 8.716802 7.803704 6.456052 5.991819 4.674276 14 O 8.442869 7.720415 6.358752 5.618058 4.229031 15 N 7.087994 6.439863 5.088707 4.253086 2.860127 16 C 10.154262 9.199050 7.864153 7.449166 6.136172 17 C 11.115514 10.264990 8.908929 8.329235 6.959913 18 C 12.462863 11.570808 10.222543 9.694419 8.333591 19 C 12.929099 11.921801 10.607736 10.251109 8.943621 20 C 12.121523 11.026181 9.755241 9.557799 8.325971 21 C 10.730993 9.645818 8.367643 8.169890 6.951159 22 H 10.189672 9.024279 7.802603 7.774286 6.661678 23 H 12.655037 11.489577 10.268896 10.200447 9.033577 24 H 14.006437 12.985171 11.677637 11.336188 10.030105 25 H 13.233006 12.407514 11.049510 10.428089 9.046573 26 H 10.889882 10.158508 8.795747 8.060944 6.669293 27 H 7.774289 6.620256 5.387430 5.408652 4.397156 28 H 4.887198 4.588789 3.399711 2.147689 1.085082 29 H 2.551805 2.743666 2.168988 1.083940 2.142373 30 H 1.091426 2.013395 3.263971 3.904340 5.289666 31 H 1.097838 2.089473 2.720953 2.829582 4.161245 32 H 1.097839 2.089472 2.720926 2.829485 4.161166 6 7 8 9 10 6 C 0.000000 7 C 1.405402 0.000000 8 C 2.432400 1.387379 0.000000 9 H 3.421613 2.159847 1.085368 0.000000 10 H 2.164456 1.086085 2.134308 2.473344 0.000000 11 C 1.471678 2.506952 3.782826 4.664898 2.731155 12 C 2.611977 3.090917 4.477893 5.141664 2.770017 13 C 3.654937 4.386623 5.762525 6.483028 4.136789 14 O 3.580172 4.666097 5.949963 6.825940 4.726319 15 N 2.427618 3.705397 4.859560 5.825620 4.046483 16 C 5.087838 5.692281 7.079518 7.709500 5.272794 17 C 6.091524 6.876803 8.253384 8.959342 6.567464 18 C 7.414805 8.108153 9.494075 10.136152 7.695336 19 C 7.868709 8.344098 9.723212 10.236641 7.763330 20 C 7.127257 7.406093 8.757149 9.171201 6.711205 21 C 5.737381 6.031073 7.391871 7.848387 5.377621 22 H 5.347620 5.403851 6.714964 7.060049 4.622861 23 H 7.764554 7.870660 9.174191 9.473296 7.066946 24 H 8.949353 9.394631 10.768567 11.250339 8.778616 25 H 8.230733 9.019885 10.398797 11.087925 8.672113 26 H 5.995294 6.964329 8.302183 9.105429 6.822140 27 H 3.022055 2.995834 4.332996 4.788539 2.315220 28 H 2.148727 3.390666 3.868268 4.953482 4.296868 29 H 3.409531 3.872901 3.412394 4.301460 4.958931 30 H 6.040991 5.625321 4.354830 4.411690 6.489051 31 H 5.125562 5.044066 4.025314 4.450719 6.030347 32 H 5.125529 5.044066 4.025328 4.450769 6.030370 11 12 13 14 15 11 C 0.000000 12 C 1.427548 0.000000 13 C 2.212410 1.367270 0.000000 14 O 2.168762 2.214213 1.354713 0.000000 15 N 1.322729 2.266197 2.247281 1.394170 0.000000 16 C 3.666487 2.601941 1.461899 2.407303 3.612388 17 C 4.621794 3.818354 2.490886 2.801120 4.187105 18 C 5.954125 5.018295 3.767140 4.194030 5.578616 19 C 6.468460 5.305811 4.269367 5.040359 6.357156 20 C 5.830269 4.515281 3.765589 4.835299 5.999010 21 C 4.460749 3.125705 2.487806 3.694480 4.734130 22 H 4.254594 2.830273 2.704055 4.045689 4.825645 23 H 6.563732 5.179723 4.634222 5.798127 6.881308 24 H 7.553913 6.376269 5.355856 6.101256 7.431976 25 H 6.759335 5.947849 4.636830 4.827780 6.219934 26 H 4.541118 4.061687 2.700176 2.448846 3.812668 27 H 2.256703 1.078676 2.197049 3.260431 3.304508 28 H 2.697753 4.125123 4.647576 3.903521 2.519965 29 H 4.639175 5.975458 6.811802 6.274426 4.881207 30 H 7.502492 8.565368 9.695310 9.481659 8.140212 31 H 6.512470 7.703088 8.709114 8.340370 6.972978 32 H 6.512442 7.703041 8.709049 8.340317 6.972951 16 17 18 19 20 16 C 0.000000 17 C 1.405165 0.000000 18 C 2.426666 1.392942 0.000000 19 C 2.807472 2.420058 1.396298 0.000000 20 C 2.427996 2.792184 2.415152 1.397135 0.000000 21 C 1.405163 2.421444 2.788880 2.418070 1.391958 22 H 2.161904 3.408054 3.875019 3.399847 2.148157 23 H 3.409498 3.878714 3.401823 2.158072 1.086535 24 H 3.893961 3.404422 2.157831 1.086489 2.157886 25 H 3.408055 2.147825 1.086536 2.156732 3.401587 26 H 2.155569 1.084689 2.154823 3.404226 3.876868 27 H 3.040533 4.404090 5.433378 5.448110 4.424843 28 H 6.079934 6.703723 8.096218 8.858743 8.403255 29 H 8.273383 9.049135 10.433016 11.080584 10.464609 30 H 11.117524 12.121201 13.455016 13.870533 13.011736 31 H 10.154699 11.049856 12.410249 12.940437 12.193695 32 H 10.154601 11.049800 12.410170 12.940306 12.193526 21 22 23 24 25 21 C 0.000000 22 H 1.086151 0.000000 23 H 2.147991 2.467085 0.000000 24 H 3.402388 4.295788 2.488211 0.000000 25 H 3.875411 4.961553 4.302437 2.487545 0.000000 26 H 3.403476 4.303679 4.963393 4.301931 2.476539 27 H 3.070120 2.415387 4.881490 6.466943 6.445532 28 H 7.072783 6.947785 9.207029 9.938476 8.703641 29 H 9.086168 8.753976 11.153440 12.167004 11.101100 30 H 11.626499 11.028969 13.495463 14.941370 14.249280 31 H 10.806041 10.324212 12.773267 14.020834 13.140069 32 H 10.805882 10.324009 12.773062 14.020695 13.140015 26 27 28 29 30 26 H 0.000000 27 H 4.847197 0.000000 28 H 6.254788 4.871805 0.000000 29 H 8.677156 6.422369 2.458690 0.000000 30 H 11.930463 8.619975 5.975794 3.635906 0.000000 31 H 10.765194 7.926806 4.686351 2.348509 1.785606 32 H 10.765188 7.926769 4.686252 2.348344 1.785606 31 32 31 H 0.000000 32 H 1.789688 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736292 0.211881 -0.000194 2 8 0 -5.749677 -0.808935 -0.000021 3 6 0 -4.437454 -0.440801 -0.000006 4 6 0 -3.978969 0.883708 -0.000219 5 6 0 -2.610087 1.141909 -0.000176 6 6 0 -1.671077 0.101092 0.000085 7 6 0 -2.148531 -1.220722 0.000279 8 6 0 -3.509114 -1.492077 0.000241 9 1 0 -3.879712 -2.512214 0.000410 10 1 0 -1.449562 -2.051999 0.000491 11 6 0 -0.228205 0.390848 0.000152 12 6 0 0.863881 -0.528522 0.000220 13 6 0 1.980373 0.260700 0.000110 14 8 0 1.598188 1.560385 0.000019 15 7 0 0.206304 1.640173 0.000050 16 6 0 3.415355 -0.018543 0.000002 17 6 0 4.348952 1.031639 0.000167 18 6 0 5.714627 0.757378 0.000090 19 6 0 6.169582 -0.562723 -0.000137 20 6 0 5.247212 -1.612112 -0.000307 21 6 0 3.881277 -1.344212 -0.000242 22 1 0 3.171876 -2.166693 -0.000415 23 1 0 5.592691 -2.642259 -0.000488 24 1 0 7.235445 -0.773422 -0.000185 25 1 0 6.425934 1.578720 0.000211 26 1 0 3.996082 2.057326 0.000347 27 1 0 0.822373 -1.606400 0.000363 28 1 0 -2.257723 2.168185 -0.000331 29 1 0 -4.674327 1.715213 -0.000415 30 1 0 -7.698524 -0.303213 -0.000210 31 1 0 -6.663042 0.843738 0.894591 32 1 0 -6.662914 0.843557 -0.895097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727155 0.1266330 0.1182794 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6334153501 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000028 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470383 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000213 -0.000000855 -0.000000541 2 8 0.000002630 0.000000466 0.000002919 3 6 -0.000000956 0.000000035 -0.000001783 4 6 -0.000001111 -0.000000475 0.000000655 5 6 -0.000002546 0.000001485 -0.000002140 6 6 -0.000001407 0.000000199 0.000008034 7 6 0.000001008 0.000002479 0.000000839 8 6 0.000000519 -0.000000297 0.000000439 9 1 0.000000401 -0.000000321 0.000000104 10 1 -0.000000427 -0.000000580 0.000000017 11 6 -0.000009830 -0.000002883 -0.000017726 12 6 0.000020516 0.000003228 0.000018355 13 6 -0.000015931 -0.000013475 0.000017042 14 8 -0.000015467 0.000007616 -0.000046082 15 7 0.000025552 -0.000002347 0.000037636 16 6 0.000004243 0.000008347 -0.000006389 17 6 -0.000003327 -0.000002291 -0.000001039 18 6 -0.000000421 -0.000001137 0.000003362 19 6 0.000000959 0.000000293 0.000000640 20 6 0.000001932 0.000001262 0.000000745 21 6 -0.000000439 -0.000000851 -0.000002363 22 1 -0.000000401 0.000000711 0.000001089 23 1 -0.000001055 -0.000000704 -0.000000860 24 1 0.000000368 -0.000000092 -0.000000313 25 1 0.000000174 0.000000852 -0.000001698 26 1 0.000001414 0.000000784 0.000000889 27 1 -0.000007063 -0.000001861 -0.000010506 28 1 0.000000352 -0.000000320 0.000000264 29 1 -0.000000255 0.000000369 -0.000001417 30 1 -0.000000027 0.000000273 -0.000001044 31 1 0.000000785 0.000000010 0.000000725 32 1 -0.000000403 0.000000082 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046082 RMS 0.000008461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038439 RMS 0.000004072 Search for a local minimum. Step number 19 out of a maximum of 172 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.07D-08 DEPred=-1.76D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.97D-03 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00015 0.00106 0.00373 0.01279 0.01289 Eigenvalues --- 0.01360 0.01442 0.01533 0.01608 0.01725 Eigenvalues --- 0.01740 0.01761 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01770 0.01772 Eigenvalues --- 0.01781 0.01794 0.01821 0.02096 0.02493 Eigenvalues --- 0.04460 0.04829 0.09678 0.10269 0.13257 Eigenvalues --- 0.15420 0.15975 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16029 0.16043 0.16058 Eigenvalues --- 0.16491 0.16592 0.18348 0.21818 0.22013 Eigenvalues --- 0.22023 0.22633 0.23086 0.23687 0.24121 Eigenvalues --- 0.24795 0.24907 0.25526 0.25681 0.27685 Eigenvalues --- 0.28611 0.30672 0.32643 0.34656 0.34750 Eigenvalues --- 0.34799 0.34803 0.34810 0.34813 0.34813 Eigenvalues --- 0.34815 0.34815 0.34825 0.34844 0.34904 Eigenvalues --- 0.34988 0.35386 0.37187 0.37785 0.38203 Eigenvalues --- 0.38298 0.38422 0.39073 0.40610 0.41006 Eigenvalues --- 0.41619 0.41760 0.41789 0.41801 0.41977 Eigenvalues --- 0.42289 0.44147 0.47518 0.50706 0.54355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.64291853D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08810 -0.08810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021732 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 0.00000 0.00000 0.00000 0.00000 2.68280 R2 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06250 R3 2.07461 0.00000 -0.00000 -0.00000 -0.00000 2.07461 R4 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 R5 2.57548 -0.00000 -0.00000 -0.00001 -0.00001 2.57547 R6 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64867 R7 2.65033 0.00000 0.00000 0.00000 0.00000 2.65034 R8 2.63243 -0.00000 0.00000 -0.00000 -0.00000 2.63243 R9 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 R10 2.64902 0.00000 -0.00000 0.00000 0.00000 2.64902 R11 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R12 2.65582 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R13 2.78107 -0.00000 -0.00000 -0.00001 -0.00001 2.78106 R14 2.62177 0.00000 -0.00000 0.00000 0.00000 2.62177 R15 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 R16 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R17 2.69767 0.00001 -0.00000 0.00001 0.00001 2.69768 R18 2.49960 0.00000 -0.00000 0.00000 0.00000 2.49960 R19 2.58377 -0.00001 -0.00000 -0.00001 -0.00001 2.58375 R20 2.03840 0.00000 -0.00000 0.00000 0.00000 2.03840 R21 2.56004 0.00002 0.00000 0.00005 0.00005 2.56009 R22 2.76259 -0.00000 -0.00000 -0.00002 -0.00002 2.76257 R23 2.63460 -0.00004 -0.00001 -0.00010 -0.00011 2.63449 R24 2.65538 -0.00000 0.00000 -0.00000 -0.00000 2.65538 R25 2.65537 -0.00000 0.00000 0.00000 0.00000 2.65537 R26 2.63228 0.00000 -0.00000 0.00000 0.00000 2.63228 R27 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R28 2.63862 -0.00000 -0.00000 -0.00000 -0.00000 2.63862 R29 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R30 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R31 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R32 2.63042 0.00000 -0.00000 0.00000 -0.00000 2.63042 R33 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R34 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 A1 1.84766 0.00000 -0.00000 0.00001 0.00001 1.84767 A2 1.94698 -0.00000 -0.00000 -0.00000 -0.00001 1.94698 A3 1.94698 -0.00000 0.00000 -0.00001 -0.00001 1.94698 A4 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A5 1.90759 -0.00000 -0.00000 0.00000 0.00000 1.90759 A6 1.90579 -0.00000 0.00000 -0.00000 -0.00000 1.90579 A7 2.06565 -0.00001 0.00000 -0.00001 -0.00001 2.06564 A8 2.17755 -0.00000 0.00000 -0.00001 -0.00001 2.17755 A9 2.02066 0.00000 -0.00000 0.00001 0.00000 2.02067 A10 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A11 2.09047 -0.00000 -0.00000 -0.00000 -0.00001 2.09047 A12 2.11188 0.00000 0.00000 0.00000 0.00000 2.11188 A13 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A14 2.11839 0.00000 0.00000 0.00000 0.00000 2.11839 A15 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A16 2.07684 -0.00000 -0.00000 -0.00000 -0.00000 2.07684 A17 2.06094 0.00000 0.00000 0.00000 0.00000 2.06095 A18 2.10664 -0.00000 -0.00000 -0.00002 -0.00002 2.10662 A19 2.11561 0.00000 0.00000 0.00001 0.00002 2.11562 A20 2.11428 -0.00000 -0.00000 -0.00001 -0.00001 2.11428 A21 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A22 2.07309 0.00000 -0.00000 0.00000 0.00000 2.07309 A23 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A24 2.06976 0.00000 -0.00000 0.00000 0.00000 2.06976 A25 2.11611 -0.00000 -0.00000 -0.00000 -0.00000 2.11611 A26 2.24367 0.00000 0.00000 -0.00000 -0.00000 2.24367 A27 2.10369 0.00000 0.00000 0.00002 0.00002 2.10371 A28 1.93583 -0.00001 -0.00000 -0.00002 -0.00002 1.93581 A29 1.82652 -0.00000 0.00000 0.00001 0.00001 1.82654 A30 2.23205 -0.00001 -0.00001 -0.00010 -0.00011 2.23194 A31 2.22461 0.00001 0.00001 0.00009 0.00010 2.22471 A32 1.90012 -0.00001 -0.00000 -0.00003 -0.00003 1.90009 A33 2.33407 0.00001 0.00001 0.00004 0.00005 2.33412 A34 2.04899 -0.00000 -0.00000 -0.00001 -0.00002 2.04897 A35 1.91406 0.00000 0.00000 0.00002 0.00002 1.91408 A36 1.84824 0.00001 0.00000 0.00002 0.00002 1.84827 A37 2.10530 0.00000 0.00000 0.00002 0.00003 2.10532 A38 2.10097 -0.00000 0.00000 -0.00001 -0.00001 2.10096 A39 2.07692 -0.00000 -0.00000 -0.00002 -0.00002 2.07690 A40 2.09930 0.00000 0.00000 0.00001 0.00001 2.09931 A41 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A42 2.10033 -0.00000 -0.00000 -0.00002 -0.00002 2.10031 A43 2.10087 0.00000 0.00000 0.00001 0.00001 2.10088 A44 2.08633 -0.00000 -0.00000 -0.00002 -0.00002 2.08631 A45 2.09598 0.00000 0.00000 0.00001 0.00001 2.09599 A46 2.08864 -0.00000 -0.00000 -0.00001 -0.00002 2.08862 A47 2.09785 0.00000 0.00000 0.00001 0.00001 2.09786 A48 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A49 2.09819 0.00000 0.00000 0.00001 0.00001 2.09820 A50 2.09694 0.00000 0.00000 0.00001 0.00001 2.09695 A51 2.08805 -0.00000 -0.00000 -0.00001 -0.00002 2.08803 A52 2.10244 0.00000 0.00000 0.00001 0.00001 2.10246 A53 2.09190 0.00000 0.00000 0.00001 0.00002 2.09192 A54 2.08884 -0.00000 -0.00001 -0.00002 -0.00003 2.08881 D1 3.14156 0.00000 0.00001 0.00006 0.00006 -3.14156 D2 -1.06833 0.00000 0.00001 0.00006 0.00007 -1.06826 D3 1.06826 -0.00000 0.00001 0.00005 0.00006 1.06832 D4 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00003 D5 3.14153 0.00000 -0.00000 -0.00003 -0.00004 3.14150 D6 3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14156 D7 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D9 3.14159 0.00000 -0.00001 0.00004 0.00003 -3.14157 D10 -3.14159 -0.00000 -0.00001 0.00004 0.00004 -3.14156 D11 -0.00001 0.00000 -0.00001 0.00005 0.00003 0.00003 D12 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 D13 3.14159 0.00000 -0.00001 -0.00003 -0.00003 3.14156 D14 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 D15 -3.14158 -0.00000 -0.00001 -0.00002 -0.00003 3.14158 D16 3.14158 0.00000 0.00001 -0.00001 -0.00000 3.14158 D17 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 -3.14157 -0.00000 0.00001 -0.00001 -0.00000 -3.14158 D20 -3.14159 -0.00000 0.00001 -0.00002 -0.00001 3.14158 D21 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 D22 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D23 -3.14158 -0.00000 0.00003 0.00001 0.00004 -3.14154 D24 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D25 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 D26 -3.14143 -0.00000 0.00040 -0.00003 0.00036 -3.14106 D27 0.00007 0.00000 0.00038 0.00003 0.00041 0.00049 D28 0.00016 -0.00000 0.00040 -0.00001 0.00039 0.00055 D29 -3.14152 0.00000 0.00039 0.00005 0.00044 -3.14108 D30 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D31 -3.14157 -0.00000 0.00001 -0.00001 -0.00001 -3.14158 D32 3.14157 0.00000 -0.00003 0.00002 -0.00001 3.14156 D33 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D34 3.14148 0.00000 -0.00002 0.00009 0.00007 3.14154 D35 -0.00015 0.00000 0.00002 0.00008 0.00009 -0.00006 D36 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D37 3.14153 0.00000 0.00003 0.00002 0.00005 3.14157 D38 -3.14149 -0.00000 0.00002 -0.00007 -0.00005 -3.14155 D39 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 D40 0.00003 -0.00000 0.00000 -0.00003 -0.00002 0.00000 D41 -3.14150 -0.00000 0.00001 -0.00008 -0.00007 -3.14157 D42 -3.14153 -0.00000 -0.00003 -0.00002 -0.00005 -3.14158 D43 0.00013 -0.00000 -0.00003 -0.00007 -0.00010 0.00003 D44 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D45 3.14152 0.00000 -0.00000 0.00006 0.00006 3.14158 D46 -3.14137 0.00000 0.00004 -0.00009 -0.00005 -3.14142 D47 0.00020 0.00000 0.00004 -0.00007 -0.00003 0.00017 D48 0.00029 -0.00000 0.00004 -0.00014 -0.00010 0.00019 D49 -3.14132 -0.00000 0.00004 -0.00012 -0.00008 -3.14140 D50 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 D51 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00000 D53 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D54 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D55 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D56 0.00007 -0.00000 0.00000 -0.00005 -0.00005 0.00002 D57 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -3.14155 -0.00000 0.00000 -0.00003 -0.00003 -3.14158 D59 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D60 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D61 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D62 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D63 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D64 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D65 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D66 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D69 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D70 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D71 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D72 3.14155 0.00000 -0.00000 0.00003 0.00002 3.14157 D73 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D74 -0.00004 0.00000 -0.00000 0.00003 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-5.756065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3629 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4016 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4025 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0839 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4054 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4717 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3874 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0861 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0854 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4275 -DE/DX = 0.0 ! ! R18 R(11,15) 1.3227 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3673 -DE/DX = 0.0 ! ! R20 R(12,27) 1.0787 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3547 -DE/DX = 0.0 ! ! R22 R(13,16) 1.4619 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3942 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4052 -DE/DX = 0.0 ! ! R25 R(16,21) 1.4052 -DE/DX = 0.0 ! ! R26 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R27 R(17,26) 1.0847 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3963 -DE/DX = 0.0 ! ! R29 R(18,25) 1.0865 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3971 -DE/DX = 0.0 ! ! R31 R(19,24) 1.0865 -DE/DX = 0.0 ! ! R32 R(20,21) 1.392 -DE/DX = 0.0 ! ! R33 R(20,23) 1.0865 -DE/DX = 0.0 ! ! R34 R(21,22) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.8632 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.554 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.5539 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.2969 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.2969 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.1938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3529 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7646 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7754 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.46 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7753 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.0019 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2228 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3746 -DE/DX = 0.0 ! ! A15 A(4,5,28) 119.6313 -DE/DX = 0.0 ! ! A16 A(6,5,28) 118.9942 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.0834 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.7013 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.2153 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.1394 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0813 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7793 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1674 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5884 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2443 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.5527 -DE/DX = 0.0 ! ! A27 A(6,11,15) 120.5324 -DE/DX = 0.0 ! ! A28 A(12,11,15) 110.9149 -DE/DX = 0.0 ! ! A29 A(11,12,13) 104.6521 -DE/DX = 0.0 ! ! A30 A(11,12,27) 127.887 -DE/DX = 0.0 ! ! A31 A(13,12,27) 127.4609 -DE/DX = 0.0 ! ! A32 A(12,13,14) 108.8691 -DE/DX = 0.0 ! ! A33 A(12,13,16) 133.7325 -DE/DX = 0.0 ! ! A34 A(14,13,16) 117.3984 -DE/DX = 0.0 ! ! A35 A(13,14,15) 109.6673 -DE/DX = 0.0 ! ! A36 A(11,15,14) 105.8966 -DE/DX = 0.0 ! ! A37 A(13,16,17) 120.6247 -DE/DX = 0.0 ! ! A38 A(13,16,21) 120.3766 -DE/DX = 0.0 ! ! A39 A(17,16,21) 118.9987 -DE/DX = 0.0 ! ! A40 A(16,17,18) 120.2813 -DE/DX = 0.0 ! ! A41 A(16,17,26) 119.3785 -DE/DX = 0.0 ! ! A42 A(18,17,26) 120.3403 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.3712 -DE/DX = 0.0 ! ! A44 A(17,18,25) 119.5382 -DE/DX = 0.0 ! ! A45 A(19,18,25) 120.0906 -DE/DX = 0.0 ! ! A46 A(18,19,20) 119.6701 -DE/DX = 0.0 ! ! A47 A(18,19,24) 120.1978 -DE/DX = 0.0 ! ! A48 A(20,19,24) 120.1321 -DE/DX = 0.0 ! ! A49 A(19,20,21) 120.2176 -DE/DX = 0.0 ! ! A50 A(19,20,23) 120.146 -DE/DX = 0.0 ! ! A51 A(21,20,23) 119.6364 -DE/DX = 0.0 ! ! A52 A(16,21,20) 120.4612 -DE/DX = 0.0 ! ! A53 A(16,21,22) 119.8571 -DE/DX = 0.0 ! ! A54 A(20,21,22) 119.6817 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -180.0019 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2106 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2068 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.0035 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.9967 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9999 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0005 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0002 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.9997 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 180.0006 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.0004 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9989 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 180.0002 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0013 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9995 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9988 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0006 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -179.9906 -DE/DX = 0.0 ! ! D27 D(5,6,11,15) 0.0042 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0094 -DE/DX = 0.0 ! ! D29 D(7,6,11,15) -179.9959 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0006 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.9988 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.9988 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.0005 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 179.9934 -DE/DX = 0.0 ! ! D35 D(6,11,12,27) -0.0086 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) -0.0018 -DE/DX = 0.0 ! ! D37 D(15,11,12,27) 179.9962 -DE/DX = 0.0 ! ! D38 D(6,11,15,14) -179.9943 -DE/DX = 0.0 ! ! D39 D(12,11,15,14) 0.0013 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 0.0016 -DE/DX = 0.0 ! ! D41 D(11,12,13,16) -179.9945 -DE/DX = 0.0 ! ! D42 D(27,12,13,14) -179.9964 -DE/DX = 0.0 ! ! D43 D(27,12,13,16) 0.0075 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -0.0008 -DE/DX = 0.0 ! ! D45 D(16,13,14,15) 179.996 -DE/DX = 0.0 ! ! D46 D(12,13,16,17) -179.9873 -DE/DX = 0.0 ! ! D47 D(12,13,16,21) 0.0114 -DE/DX = 0.0 ! ! D48 D(14,13,16,17) 0.0169 -DE/DX = 0.0 ! ! D49 D(14,13,16,21) -179.9844 -DE/DX = 0.0 ! ! D50 D(13,14,15,11) -0.0003 -DE/DX = 0.0 ! ! D51 D(13,16,17,18) 179.9987 -DE/DX = 0.0 ! ! D52 D(13,16,17,26) -0.0018 -DE/DX = 0.0 ! ! D53 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D54 D(21,16,17,26) 179.9995 -DE/DX = 0.0 ! ! D55 D(13,16,21,20) -179.9982 -DE/DX = 0.0 ! ! D56 D(13,16,21,22) 0.0039 -DE/DX = 0.0 ! ! D57 D(17,16,21,20) 0.0005 -DE/DX = 0.0 ! ! D58 D(17,16,21,22) -179.9974 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -0.0007 -DE/DX = 0.0 ! ! D60 D(16,17,18,25) 179.9994 -DE/DX = 0.0 ! ! D61 D(26,17,18,19) 179.9998 -DE/DX = 0.0 ! ! D62 D(26,17,18,25) 0.0 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) 0.0009 -DE/DX = 0.0 ! ! D64 D(17,18,19,24) -179.9992 -DE/DX = 0.0 ! ! D65 D(25,18,19,20) -179.9993 -DE/DX = 0.0 ! ! D66 D(25,18,19,24) 0.0006 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0003 -DE/DX = 0.0 ! ! D68 D(18,19,20,23) 179.9998 -DE/DX = 0.0 ! ! D69 D(24,19,20,21) -180.0002 -DE/DX = 0.0 ! ! D70 D(24,19,20,23) -0.0001 -DE/DX = 0.0 ! ! D71 D(19,20,21,16) -0.0004 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 179.9976 -DE/DX = 0.0 ! ! D73 D(23,20,21,16) 179.9995 -DE/DX = 0.0 ! ! D74 D(23,20,21,22) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395832 0.042000 -0.155233 2 8 0 0.282273 -0.354674 1.203159 3 6 0 1.365988 -0.200736 2.015142 4 6 0 2.600248 0.325232 1.609566 5 6 0 3.640728 0.436139 2.529134 6 6 0 3.483071 0.031336 3.861921 7 6 0 2.238886 -0.493708 4.251134 8 6 0 1.194182 -0.609751 3.345625 9 1 0 0.232630 -1.014961 3.644365 10 1 0 2.081087 -0.817341 5.275800 11 6 0 4.592374 0.155209 4.821055 12 6 0 4.617359 -0.200806 6.203272 13 6 0 5.880000 0.118081 6.619776 14 8 0 6.570907 0.628904 5.572421 15 7 0 5.757824 0.651425 4.440124 16 6 0 6.577358 0.016983 7.900643 17 6 0 7.912268 0.438018 8.024071 18 6 0 8.569852 0.338467 9.247983 19 6 0 7.909932 -0.180241 10.363821 20 6 0 6.582610 -0.600894 10.248698 21 6 0 5.920316 -0.503869 9.028247 22 1 0 4.888469 -0.833513 8.948563 23 1 0 6.061671 -1.005736 11.111997 24 1 0 8.425549 -0.256602 11.317114 25 1 0 9.602093 0.667626 9.329797 26 1 0 8.425396 0.841049 7.157574 27 1 0 3.820242 -0.626713 6.792126 28 1 0 4.595269 0.843667 2.212629 29 1 0 2.760463 0.648994 0.587591 30 1 0 -0.574217 -0.167720 -0.609361 31 1 0 0.614464 1.114062 -0.245412 32 1 0 1.172846 -0.530115 -0.678859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419675 0.000000 3 C 2.389697 1.362884 0.000000 4 C 2.837990 2.449581 1.401618 0.000000 5 C 4.229719 3.696325 2.417486 1.393020 0.000000 6 C 5.066427 4.178891 2.818952 2.436976 1.401799 7 C 4.806236 3.624613 2.418149 2.789108 2.407293 8 C 3.649404 2.342393 1.402496 2.421800 2.783187 9 H 3.947245 2.529412 2.145187 3.397372 3.868406 10 H 5.751059 4.476181 3.394622 3.875084 3.398216 11 C 6.510548 5.650321 4.290619 3.783007 2.497490 12 C 7.636153 6.619500 5.302060 5.044560 3.854711 13 C 8.716802 7.803704 6.456052 5.991819 4.674276 14 O 8.442869 7.720415 6.358752 5.618058 4.229031 15 N 7.087994 6.439863 5.088707 4.253086 2.860127 16 C 10.154262 9.199050 7.864153 7.449166 6.136172 17 C 11.115514 10.264990 8.908929 8.329235 6.959913 18 C 12.462863 11.570808 10.222543 9.694419 8.333591 19 C 12.929099 11.921801 10.607736 10.251109 8.943621 20 C 12.121523 11.026181 9.755241 9.557799 8.325971 21 C 10.730993 9.645818 8.367643 8.169890 6.951159 22 H 10.189672 9.024279 7.802603 7.774286 6.661678 23 H 12.655037 11.489577 10.268896 10.200447 9.033577 24 H 14.006437 12.985171 11.677637 11.336188 10.030105 25 H 13.233006 12.407514 11.049510 10.428089 9.046573 26 H 10.889882 10.158508 8.795747 8.060944 6.669293 27 H 7.774289 6.620256 5.387430 5.408652 4.397156 28 H 4.887198 4.588789 3.399711 2.147689 1.085082 29 H 2.551805 2.743666 2.168988 1.083940 2.142373 30 H 1.091426 2.013395 3.263971 3.904340 5.289666 31 H 1.097838 2.089473 2.720953 2.829582 4.161245 32 H 1.097839 2.089472 2.720926 2.829485 4.161166 6 7 8 9 10 6 C 0.000000 7 C 1.405402 0.000000 8 C 2.432400 1.387379 0.000000 9 H 3.421613 2.159847 1.085368 0.000000 10 H 2.164456 1.086085 2.134308 2.473344 0.000000 11 C 1.471678 2.506952 3.782826 4.664898 2.731155 12 C 2.611977 3.090917 4.477893 5.141664 2.770017 13 C 3.654937 4.386623 5.762525 6.483028 4.136789 14 O 3.580172 4.666097 5.949963 6.825940 4.726319 15 N 2.427618 3.705397 4.859560 5.825620 4.046483 16 C 5.087838 5.692281 7.079518 7.709500 5.272794 17 C 6.091524 6.876803 8.253384 8.959342 6.567464 18 C 7.414805 8.108153 9.494075 10.136152 7.695336 19 C 7.868709 8.344098 9.723212 10.236641 7.763330 20 C 7.127257 7.406093 8.757149 9.171201 6.711205 21 C 5.737381 6.031073 7.391871 7.848387 5.377621 22 H 5.347620 5.403851 6.714964 7.060049 4.622861 23 H 7.764554 7.870660 9.174191 9.473296 7.066946 24 H 8.949353 9.394631 10.768567 11.250339 8.778616 25 H 8.230733 9.019885 10.398797 11.087925 8.672113 26 H 5.995294 6.964329 8.302183 9.105429 6.822140 27 H 3.022055 2.995834 4.332996 4.788539 2.315220 28 H 2.148727 3.390666 3.868268 4.953482 4.296868 29 H 3.409531 3.872901 3.412394 4.301460 4.958931 30 H 6.040991 5.625321 4.354830 4.411690 6.489051 31 H 5.125562 5.044066 4.025314 4.450719 6.030347 32 H 5.125529 5.044066 4.025328 4.450769 6.030370 11 12 13 14 15 11 C 0.000000 12 C 1.427548 0.000000 13 C 2.212410 1.367270 0.000000 14 O 2.168762 2.214213 1.354713 0.000000 15 N 1.322729 2.266197 2.247281 1.394170 0.000000 16 C 3.666487 2.601941 1.461899 2.407303 3.612388 17 C 4.621794 3.818354 2.490886 2.801120 4.187105 18 C 5.954125 5.018295 3.767140 4.194030 5.578616 19 C 6.468460 5.305811 4.269367 5.040359 6.357156 20 C 5.830269 4.515281 3.765589 4.835299 5.999010 21 C 4.460749 3.125705 2.487806 3.694480 4.734130 22 H 4.254594 2.830273 2.704055 4.045689 4.825645 23 H 6.563732 5.179723 4.634222 5.798127 6.881308 24 H 7.553913 6.376269 5.355856 6.101256 7.431976 25 H 6.759335 5.947849 4.636830 4.827780 6.219934 26 H 4.541118 4.061687 2.700176 2.448846 3.812668 27 H 2.256703 1.078676 2.197049 3.260431 3.304508 28 H 2.697753 4.125123 4.647576 3.903521 2.519965 29 H 4.639175 5.975458 6.811802 6.274426 4.881207 30 H 7.502492 8.565368 9.695310 9.481659 8.140212 31 H 6.512470 7.703088 8.709114 8.340370 6.972978 32 H 6.512442 7.703041 8.709049 8.340317 6.972951 16 17 18 19 20 16 C 0.000000 17 C 1.405165 0.000000 18 C 2.426666 1.392942 0.000000 19 C 2.807472 2.420058 1.396298 0.000000 20 C 2.427996 2.792184 2.415152 1.397135 0.000000 21 C 1.405163 2.421444 2.788880 2.418070 1.391958 22 H 2.161904 3.408054 3.875019 3.399847 2.148157 23 H 3.409498 3.878714 3.401823 2.158072 1.086535 24 H 3.893961 3.404422 2.157831 1.086489 2.157886 25 H 3.408055 2.147825 1.086536 2.156732 3.401587 26 H 2.155569 1.084689 2.154823 3.404226 3.876868 27 H 3.040533 4.404090 5.433378 5.448110 4.424843 28 H 6.079934 6.703723 8.096218 8.858743 8.403255 29 H 8.273383 9.049135 10.433016 11.080584 10.464609 30 H 11.117524 12.121201 13.455016 13.870533 13.011736 31 H 10.154699 11.049856 12.410249 12.940437 12.193695 32 H 10.154601 11.049800 12.410170 12.940306 12.193526 21 22 23 24 25 21 C 0.000000 22 H 1.086151 0.000000 23 H 2.147991 2.467085 0.000000 24 H 3.402388 4.295788 2.488211 0.000000 25 H 3.875411 4.961553 4.302437 2.487545 0.000000 26 H 3.403476 4.303679 4.963393 4.301931 2.476539 27 H 3.070120 2.415387 4.881490 6.466943 6.445532 28 H 7.072783 6.947785 9.207029 9.938476 8.703641 29 H 9.086168 8.753976 11.153440 12.167004 11.101100 30 H 11.626499 11.028969 13.495463 14.941370 14.249280 31 H 10.806041 10.324212 12.773267 14.020834 13.140069 32 H 10.805882 10.324009 12.773062 14.020695 13.140015 26 27 28 29 30 26 H 0.000000 27 H 4.847197 0.000000 28 H 6.254788 4.871805 0.000000 29 H 8.677156 6.422369 2.458690 0.000000 30 H 11.930463 8.619975 5.975794 3.635906 0.000000 31 H 10.765194 7.926806 4.686351 2.348509 1.785606 32 H 10.765188 7.926769 4.686252 2.348344 1.785606 31 32 31 H 0.000000 32 H 1.789688 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736292 0.211881 -0.000194 2 8 0 -5.749677 -0.808935 -0.000021 3 6 0 -4.437454 -0.440801 -0.000006 4 6 0 -3.978969 0.883708 -0.000219 5 6 0 -2.610087 1.141909 -0.000176 6 6 0 -1.671077 0.101092 0.000085 7 6 0 -2.148531 -1.220722 0.000279 8 6 0 -3.509114 -1.492077 0.000241 9 1 0 -3.879712 -2.512214 0.000410 10 1 0 -1.449562 -2.051999 0.000491 11 6 0 -0.228205 0.390848 0.000152 12 6 0 0.863881 -0.528522 0.000220 13 6 0 1.980373 0.260700 0.000110 14 8 0 1.598188 1.560385 0.000019 15 7 0 0.206304 1.640173 0.000050 16 6 0 3.415355 -0.018543 0.000002 17 6 0 4.348952 1.031639 0.000167 18 6 0 5.714627 0.757378 0.000090 19 6 0 6.169582 -0.562723 -0.000137 20 6 0 5.247212 -1.612112 -0.000307 21 6 0 3.881277 -1.344212 -0.000242 22 1 0 3.171876 -2.166693 -0.000415 23 1 0 5.592691 -2.642259 -0.000488 24 1 0 7.235445 -0.773422 -0.000185 25 1 0 6.425934 1.578720 0.000211 26 1 0 3.996082 2.057326 0.000347 27 1 0 0.822373 -1.606400 0.000363 28 1 0 -2.257723 2.168185 -0.000331 29 1 0 -4.674327 1.715213 -0.000415 30 1 0 -7.698524 -0.303213 -0.000210 31 1 0 -6.663042 0.843738 0.894591 32 1 0 -6.662914 0.843557 -0.895097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727155 0.1266330 0.1182794 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22721 -19.18270 -14.36864 -10.25695 -10.25203 Alpha occ. eigenvalues -- -10.24463 -10.22606 -10.21329 -10.20185 -10.19906 Alpha occ. eigenvalues -- -10.19852 -10.19832 -10.19775 -10.19715 -10.19644 Alpha occ. eigenvalues -- -10.19246 -10.19233 -10.19083 -10.18807 -1.13267 Alpha occ. eigenvalues -- -1.06849 -0.88101 -0.86447 -0.84366 -0.80268 Alpha occ. eigenvalues -- -0.76019 -0.75297 -0.75166 -0.74361 -0.70331 Alpha occ. eigenvalues -- -0.63979 -0.62824 -0.61378 -0.60570 -0.58344 Alpha occ. eigenvalues -- -0.55856 -0.54439 -0.52986 -0.49738 -0.48381 Alpha occ. eigenvalues -- -0.47393 -0.47206 -0.46387 -0.46042 -0.45027 Alpha occ. eigenvalues -- -0.44076 -0.43131 -0.42773 -0.42293 -0.41376 Alpha occ. eigenvalues -- -0.39103 -0.38483 -0.37547 -0.36895 -0.36431 Alpha occ. eigenvalues -- -0.35617 -0.34929 -0.34004 -0.32971 -0.29498 Alpha occ. eigenvalues -- -0.29363 -0.28832 -0.25856 -0.25461 -0.22909 Alpha occ. eigenvalues -- -0.21217 Alpha virt. eigenvalues -- -0.04632 -0.01786 -0.00649 -0.00213 0.05341 Alpha virt. eigenvalues -- 0.08245 0.08894 0.09389 0.09993 0.11111 Alpha virt. eigenvalues -- 0.12253 0.13625 0.14580 0.14941 0.15248 Alpha virt. eigenvalues -- 0.16320 0.16396 0.16795 0.17090 0.18284 Alpha virt. eigenvalues -- 0.18694 0.19350 0.20485 0.24021 0.24517 Alpha virt. eigenvalues -- 0.26163 0.27924 0.27970 0.29788 0.30922 Alpha virt. eigenvalues -- 0.31627 0.33364 0.34023 0.36048 0.37593 Alpha virt. eigenvalues -- 0.40382 0.43628 0.44324 0.47444 0.49181 Alpha virt. eigenvalues -- 0.50407 0.51018 0.51375 0.52210 0.53559 Alpha virt. eigenvalues -- 0.53697 0.54919 0.55218 0.55421 0.55962 Alpha virt. eigenvalues -- 0.56687 0.57138 0.57956 0.58453 0.58485 Alpha virt. eigenvalues -- 0.58932 0.59119 0.59258 0.60406 0.60636 Alpha virt. eigenvalues -- 0.61563 0.62269 0.62426 0.63268 0.63958 Alpha virt. eigenvalues -- 0.64973 0.65344 0.67024 0.67867 0.70059 Alpha virt. eigenvalues -- 0.71310 0.72512 0.73910 0.74458 0.76989 Alpha virt. eigenvalues -- 0.77851 0.79903 0.80934 0.81560 0.83132 Alpha virt. eigenvalues -- 0.83208 0.83320 0.83755 0.84329 0.84730 Alpha virt. eigenvalues -- 0.85667 0.86188 0.87395 0.88189 0.88967 Alpha virt. eigenvalues -- 0.90112 0.90892 0.91591 0.92867 0.94314 Alpha virt. eigenvalues -- 0.95235 0.97321 0.98142 0.98896 1.00282 Alpha virt. eigenvalues -- 1.01606 1.02715 1.04564 1.04585 1.06374 Alpha virt. eigenvalues -- 1.07557 1.10706 1.11718 1.15913 1.16473 Alpha virt. eigenvalues -- 1.17145 1.18815 1.20874 1.23603 1.24375 Alpha virt. eigenvalues -- 1.24525 1.25367 1.25933 1.29751 1.30053 Alpha virt. eigenvalues -- 1.30600 1.32241 1.36999 1.37091 1.37188 Alpha virt. eigenvalues -- 1.39168 1.41164 1.42310 1.42556 1.44660 Alpha virt. eigenvalues -- 1.45173 1.45478 1.47185 1.47608 1.48375 Alpha virt. eigenvalues -- 1.49749 1.50380 1.51019 1.52170 1.53559 Alpha virt. eigenvalues -- 1.54977 1.55514 1.57895 1.64230 1.68723 Alpha virt. eigenvalues -- 1.76846 1.77347 1.78560 1.80665 1.80927 Alpha virt. eigenvalues -- 1.82423 1.83316 1.84661 1.87723 1.88568 Alpha virt. eigenvalues -- 1.89310 1.91777 1.93501 1.93894 1.96365 Alpha virt. eigenvalues -- 1.96638 1.97499 1.98025 1.99465 2.03654 Alpha virt. eigenvalues -- 2.05153 2.06555 2.06824 2.09368 2.09606 Alpha virt. eigenvalues -- 2.11001 2.12703 2.12860 2.12914 2.13424 Alpha virt. eigenvalues -- 2.14486 2.15830 2.16599 2.17440 2.21255 Alpha virt. eigenvalues -- 2.23715 2.24325 2.25514 2.26103 2.29288 Alpha virt. eigenvalues -- 2.30116 2.30604 2.30642 2.31022 2.32128 Alpha virt. eigenvalues -- 2.35383 2.36503 2.39671 2.51510 2.51860 Alpha virt. eigenvalues -- 2.53797 2.55312 2.55728 2.57416 2.58180 Alpha virt. eigenvalues -- 2.60568 2.61078 2.62777 2.65708 2.66537 Alpha virt. eigenvalues -- 2.67361 2.68374 2.69609 2.73979 2.74537 Alpha virt. eigenvalues -- 2.75387 2.77308 2.78008 2.83918 2.87648 Alpha virt. eigenvalues -- 2.91805 2.92991 2.97089 2.99268 3.06665 Alpha virt. eigenvalues -- 3.08629 3.14414 3.19878 3.32505 3.42466 Alpha virt. eigenvalues -- 3.44965 3.84894 4.04737 4.07320 4.08723 Alpha virt. eigenvalues -- 4.09840 4.10977 4.11578 4.17148 4.18319 Alpha virt. eigenvalues -- 4.24074 4.29726 4.31848 4.33339 4.37101 Alpha virt. eigenvalues -- 4.41411 4.50372 4.58900 4.73625 4.80169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895947 0.246910 -0.043051 -0.006448 0.000372 -0.000011 2 O 0.246910 8.196185 0.282844 -0.061513 0.003974 0.000089 3 C -0.043051 0.282844 4.503076 0.463641 -0.001947 -0.031698 4 C -0.006448 -0.061513 0.463641 5.138007 0.452476 -0.016838 5 C 0.000372 0.003974 -0.001947 0.452476 5.077641 0.494820 6 C -0.000011 0.000089 -0.031698 -0.016838 0.494820 4.760458 7 C -0.000130 0.003290 -0.019524 -0.042390 -0.086995 0.521162 8 C 0.004222 -0.054480 0.540363 -0.062324 -0.039027 -0.016293 9 H -0.000214 0.000004 -0.035218 0.007497 0.000137 0.003356 10 H 0.000003 -0.000059 0.004184 0.000069 0.006981 -0.034644 11 C -0.000000 -0.000001 0.000535 0.006682 -0.043091 0.332408 12 C 0.000000 -0.000000 0.000007 -0.000176 0.011932 -0.044414 13 C -0.000000 -0.000000 0.000000 0.000006 -0.000126 0.003144 14 O -0.000000 0.000000 0.000000 -0.000002 -0.000199 0.007297 15 N 0.000000 -0.000000 0.000005 0.000562 -0.014388 -0.062359 16 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000214 17 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000005 22 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 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 -0.000000 27 H 0.000000 -0.000000 0.000000 0.000001 -0.000242 -0.005706 28 H -0.000007 -0.000043 0.002997 -0.041596 0.353658 -0.032099 29 H 0.006146 -0.007709 -0.045485 0.353047 -0.034508 0.002800 30 H 0.386410 -0.033348 0.003143 0.000211 0.000003 -0.000000 31 H 0.363439 -0.035075 -0.004408 0.004553 -0.000157 -0.000002 32 H 0.363437 -0.035075 -0.004410 0.004553 -0.000157 -0.000002 7 8 9 10 11 12 1 C -0.000130 0.004222 -0.000214 0.000003 -0.000000 0.000000 2 O 0.003290 -0.054480 0.000004 -0.000059 -0.000001 -0.000000 3 C -0.019524 0.540363 -0.035218 0.004184 0.000535 0.000007 4 C -0.042390 -0.062324 0.007497 0.000069 0.006682 -0.000176 5 C -0.086995 -0.039027 0.000137 0.006981 -0.043091 0.011932 6 C 0.521162 -0.016293 0.003356 -0.034644 0.332408 -0.044414 7 C 5.031582 0.510575 -0.039115 0.348080 -0.037340 -0.020819 8 C 0.510575 4.988033 0.344901 -0.044727 0.005812 0.000153 9 H -0.039115 0.344901 0.584709 -0.006055 -0.000143 -0.000003 10 H 0.348080 -0.044727 -0.006055 0.601854 -0.014791 0.006544 11 C -0.037340 0.005812 -0.000143 -0.014791 4.776652 0.394592 12 C -0.020819 0.000153 -0.000003 0.006544 0.394592 5.350287 13 C 0.000590 -0.000007 0.000000 0.000111 -0.015475 0.496072 14 O -0.000085 0.000000 -0.000000 -0.000002 -0.047001 -0.089229 15 N 0.006285 -0.000108 0.000001 -0.000038 0.409706 -0.079659 16 C 0.000008 -0.000000 0.000000 -0.000007 0.004084 -0.057476 17 C 0.000000 0.000000 0.000000 -0.000000 -0.000295 0.011946 18 C 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000229 19 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000006 0.000200 21 C -0.000000 -0.000000 -0.000000 0.000001 0.000536 -0.021508 22 H 0.000002 0.000000 0.000000 -0.000007 0.000094 0.005963 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 0.000001 26 H 0.000000 -0.000000 0.000000 0.000000 0.000075 0.000215 27 H 0.002099 0.000085 -0.000003 0.002788 -0.021746 0.342143 28 H 0.005852 0.000430 0.000014 -0.000170 -0.014915 0.000247 29 H 0.000778 0.004467 -0.000161 0.000016 -0.000175 0.000001 30 H 0.000004 -0.000101 -0.000029 -0.000000 -0.000000 0.000000 31 H 0.000000 0.000034 0.000029 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000034 0.000029 -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 0.000000 0.000000 0.000005 0.000000 -0.000000 -0.000000 4 C 0.000006 -0.000002 0.000562 -0.000000 -0.000000 -0.000000 5 C -0.000126 -0.000199 -0.014388 -0.000003 -0.000000 0.000000 6 C 0.003144 0.007297 -0.062359 -0.000214 -0.000003 -0.000000 7 C 0.000590 -0.000085 0.006285 0.000008 0.000000 0.000000 8 C -0.000007 0.000000 -0.000108 -0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000001 0.000000 0.000000 0.000000 10 H 0.000111 -0.000002 -0.000038 -0.000007 -0.000000 0.000000 11 C -0.015475 -0.047001 0.409706 0.004084 -0.000295 0.000004 12 C 0.496072 -0.089229 -0.079659 -0.057476 0.011946 -0.000229 13 C 4.747365 0.244872 -0.078622 0.343162 -0.040288 0.004688 14 O 0.244872 8.198771 0.116624 -0.038124 -0.006289 0.000318 15 N -0.078622 0.116624 6.921111 0.004652 0.000157 0.000000 16 C 0.343162 -0.038124 0.004652 4.761202 0.478946 -0.008583 17 C -0.040288 -0.006289 0.000157 0.478946 5.048065 0.504434 18 C 0.004688 0.000318 0.000000 -0.008583 0.504434 4.877102 19 C 0.000908 0.000001 -0.000000 -0.033652 -0.035803 0.544093 20 C 0.006280 -0.000058 0.000001 -0.008034 -0.042621 -0.024145 21 C -0.041788 0.003159 -0.000107 0.537652 -0.084678 -0.041660 22 H -0.013232 0.000018 -0.000002 -0.037094 0.006138 0.000221 23 H -0.000208 0.000000 -0.000000 0.003284 0.000857 0.004520 24 H 0.000004 0.000000 0.000000 0.000556 0.004669 -0.042582 25 H -0.000182 -0.000002 0.000000 0.003151 -0.038015 0.359211 26 H -0.013317 0.010008 -0.000258 -0.037778 0.359507 -0.043400 27 H -0.030390 0.003724 0.005338 -0.003083 -0.000133 0.000002 28 H 0.000078 -0.000248 0.014913 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0.005963 0.000000 -0.000000 13 C 0.000908 0.006280 -0.041788 -0.013232 -0.000208 0.000004 14 O 0.000001 -0.000058 0.003159 0.000018 0.000000 0.000000 15 N -0.000000 0.000001 -0.000107 -0.000002 -0.000000 0.000000 16 C -0.033652 -0.008034 0.537652 -0.037094 0.003284 0.000556 17 C -0.035803 -0.042621 -0.084678 0.006138 0.000857 0.004669 18 C 0.544093 -0.024145 -0.041660 0.000221 0.004520 -0.042582 19 C 4.854357 0.545668 -0.038460 0.004724 -0.042128 0.360255 20 C 0.545668 4.863333 0.522284 -0.045413 0.358398 -0.042870 21 C -0.038460 0.522284 5.006932 0.351157 -0.038765 0.004871 22 H 0.004724 -0.045413 0.351157 0.595825 -0.005371 -0.000173 23 H -0.042128 0.358398 -0.038765 -0.005371 0.589191 -0.005420 24 H 0.360255 -0.042870 0.004871 -0.000173 -0.005420 0.590735 25 H -0.042530 0.004518 0.000886 0.000016 -0.000180 -0.005410 26 H 0.004451 0.000282 0.005514 -0.000152 0.000015 -0.000158 27 H -0.000000 0.000080 0.001283 0.002382 -0.000003 -0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 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0.000001 0.000000 13 C -0.000182 -0.013317 -0.030390 0.000078 -0.000000 -0.000000 14 O -0.000002 0.010008 0.003724 -0.000248 0.000000 -0.000000 15 N 0.000000 -0.000258 0.005338 0.014913 -0.000006 -0.000000 16 C 0.003151 -0.037778 -0.003083 -0.000000 -0.000000 -0.000000 17 C -0.038015 0.359507 -0.000133 -0.000000 0.000000 0.000000 18 C 0.359211 -0.043400 0.000002 -0.000000 0.000000 0.000000 19 C -0.042530 0.004451 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.004518 0.000282 0.000080 -0.000000 0.000000 0.000000 21 C 0.000886 0.005514 0.001283 0.000000 0.000000 0.000000 22 H 0.000016 -0.000152 0.002382 -0.000000 -0.000000 0.000000 23 H -0.000180 0.000015 -0.000003 0.000000 -0.000000 0.000000 24 H -0.005410 -0.000158 -0.000000 -0.000000 0.000000 0.000000 25 H 0.585554 -0.004964 0.000000 -0.000000 -0.000000 0.000000 26 H -0.004964 0.557845 -0.000009 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000009 0.550726 -0.000010 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000010 0.550271 -0.004868 -0.000000 29 H -0.000000 0.000000 0.000000 -0.004868 0.586046 -0.000106 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000106 0.535048 31 H 0.000000 -0.000000 -0.000000 0.000002 0.001782 -0.031520 32 H 0.000000 -0.000000 -0.000000 0.000002 0.001783 -0.031519 31 32 1 C 0.363439 0.363437 2 O -0.035075 -0.035075 3 C -0.004408 -0.004410 4 C 0.004553 0.004553 5 C -0.000157 -0.000157 6 C -0.000002 -0.000002 7 C 0.000000 0.000000 8 C 0.000034 0.000034 9 H 0.000029 0.000029 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 -0.000000 13 C 0.000000 0.000000 14 O -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 C 0.000000 0.000000 19 C 0.000000 0.000000 20 C -0.000000 -0.000000 21 C -0.000000 -0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H -0.000000 -0.000000 28 H 0.000002 0.000002 29 H 0.001782 0.001783 30 H -0.031520 -0.031519 31 H 0.594881 -0.048677 32 H -0.048677 0.594883 Mulliken charges: 1 1 C -0.217026 2 O -0.505993 3 C 0.384947 4 C -0.200016 5 C -0.181154 6 C 0.118749 7 C -0.183909 8 C -0.182042 9 H 0.140263 10 H 0.129869 11 C 0.263799 12 C -0.306805 13 C 0.386353 14 O -0.403551 15 N -0.243811 16 C 0.087350 17 C -0.166596 18 C -0.133994 19 C -0.121896 20 C -0.137897 21 C -0.167314 22 H 0.134911 23 H 0.135808 24 H 0.135524 25 H 0.137945 26 H 0.162123 27 H 0.150676 28 H 0.165492 29 H 0.136152 30 H 0.171803 31 H 0.155120 32 H 0.155119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265017 2 O -0.505993 3 C 0.384947 4 C -0.063865 5 C -0.015662 6 C 0.118749 7 C -0.054041 8 C -0.041780 11 C 0.263799 12 C -0.156129 13 C 0.386353 14 O -0.403551 15 N -0.243811 16 C 0.087350 17 C -0.004473 18 C 0.003951 19 C 0.013627 20 C -0.002088 21 C -0.032403 Electronic spatial extent (au): = 8535.6577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4250 Y= -1.6530 Z= -0.0001 Tot= 1.7067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.3568 YY= -104.2374 ZZ= -113.6382 XY= -9.0640 XZ= 0.0015 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.3873 YY= -6.4932 ZZ= -15.8941 XY= -9.0640 XZ= 0.0015 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.4701 YYY= -14.3152 ZZZ= -0.0006 XYY= 5.1184 XXY= 44.6031 XXZ= -0.0131 XZZ= -15.8015 YZZ= 4.0981 YYZ= 0.0000 XYZ= 0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8505.4382 YYYY= -827.4308 ZZZZ= -119.5115 XXXY= -249.6100 XXXZ= 0.0596 YYYX= 5.2243 YYYZ= -0.0012 ZZZX= 0.0068 ZZZY= 0.0003 XXYY= -1779.3315 XXZZ= -1878.4764 YYZZ= -173.8818 XXYZ= 0.0199 YYXZ= -0.0057 ZZXY= 11.0756 N-N= 1.234633415350D+03 E-N=-4.380999091491D+03 KE= 8.149826907258D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C16H13N1O2\BESSELMAN\30-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C16H13O2N 3,5-di arylisoxazole\\0,1\C,0.3958321895,0.0419999205,-0.1552333047\O,0.28227 25736,-0.3546741649,1.2031592708\C,1.3659876792,-0.2007357891,2.015142 365\C,2.6002477273,0.3252317879,1.6095661312\C,3.6407282509,0.43613851 31,2.5291337545\C,3.4830712137,0.0313364989,3.8619205225\C,2.238886232 1,-0.4937077703,4.2511339731\C,1.1941821063,-0.6097513709,3.3456249846 \H,0.2326299189,-1.0149608979,3.6443646908\H,2.0810871574,-0.817341257 4,5.2758002308\C,4.5923743412,0.1552086487,4.8210552595\C,4.6173592212 ,-0.2008055787,6.2032716056\C,5.8800002215,0.118080602,6.6197764314\O, 6.5709072998,0.6289041981,5.5724209332\N,5.7578238742,0.65142514,4.440 1235696\C,6.5773584988,0.0169827682,7.9006431794\C,7.9122676829,0.4380 182234,8.0240711022\C,8.5698521295,0.3384667531,9.2479827224\C,7.90993 20726,-0.180241447,10.3638213898\C,6.5826103331,-0.6008941218,10.24869 84088\C,5.9203163581,-0.5038689043,9.0282473932\H,4.888469312,-0.83351 33543,8.9485632889\H,6.0616710357,-1.0057359041,11.1119968681\H,8.4255 493509,-0.2566015621,11.31711425\H,9.6020930019,0.6676255646,9.3297973 963\H,8.4253961922,0.8410491227,7.157574475\H,3.8202421648,-0.62671254 93,6.7921263789\H,4.5952686741,0.8436668915,2.2126285609\H,2.760463345 2,0.6489939045,0.5875905616\H,-0.574217423,-0.1677202982,-0.609361433\ H,0.6144644019,1.1140618349,-0.245412394\H,1.1728459981,-0.5301150018, -0.6788590515\\Version=ES64L-G16RevC.01\State=1-A\HF=-822.6834704\RMSD =2.624e-09\RMSF=8.461e-06\Dipole=-0.5697697,-0.2580034,0.2442966\Quadr upole=-3.1444133,-10.7597567,13.90417,0.3956288,9.6702003,-3.4985841\P G=C01 [X(C16H13N1O2)]\\@ The archive entry for this job was punched. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 2 hours 37 minutes 59.8 seconds. Elapsed time: 0 days 0 hours 13 minutes 15.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 14:48:23 2020. 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-13362/556548/Gau-20999.chk" ----------------------------- C16H13O2N 3,5-diarylisoxazole ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3958321895,0.0419999205,-0.1552333047 O,0,0.2822725736,-0.3546741649,1.2031592708 C,0,1.3659876792,-0.2007357891,2.015142365 C,0,2.6002477273,0.3252317879,1.6095661312 C,0,3.6407282509,0.4361385131,2.5291337545 C,0,3.4830712137,0.0313364989,3.8619205225 C,0,2.2388862321,-0.4937077703,4.2511339731 C,0,1.1941821063,-0.6097513709,3.3456249846 H,0,0.2326299189,-1.0149608979,3.6443646908 H,0,2.0810871574,-0.8173412574,5.2758002308 C,0,4.5923743412,0.1552086487,4.8210552595 C,0,4.6173592212,-0.2008055787,6.2032716056 C,0,5.8800002215,0.118080602,6.6197764314 O,0,6.5709072998,0.6289041981,5.5724209332 N,0,5.7578238742,0.65142514,4.4401235696 C,0,6.5773584988,0.0169827682,7.9006431794 C,0,7.9122676829,0.4380182234,8.0240711022 C,0,8.5698521295,0.3384667531,9.2479827224 C,0,7.9099320726,-0.180241447,10.3638213898 C,0,6.5826103331,-0.6008941218,10.2486984088 C,0,5.9203163581,-0.5038689043,9.0282473932 H,0,4.888469312,-0.8335133543,8.9485632889 H,0,6.0616710357,-1.0057359041,11.1119968681 H,0,8.4255493509,-0.2566015621,11.31711425 H,0,9.6020930019,0.6676255646,9.3297973963 H,0,8.4253961922,0.8410491227,7.157574475 H,0,3.8202421648,-0.6267125493,6.7921263789 H,0,4.5952686741,0.8436668915,2.2126285609 H,0,2.7604633452,0.6489939045,0.5875905616 H,0,-0.574217423,-0.1677202982,-0.609361433 H,0,0.6144644019,1.1140618349,-0.245412394 H,0,1.1728459981,-0.5301150018,-0.6788590515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3629 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4016 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4025 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0839 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4018 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4054 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4717 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3874 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4275 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.3227 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3673 calculate D2E/DX2 analytically ! ! R20 R(12,27) 1.0787 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3547 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.4619 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3942 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4052 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.4052 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.3929 calculate D2E/DX2 analytically ! ! R27 R(17,26) 1.0847 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3963 calculate D2E/DX2 analytically ! ! R29 R(18,25) 1.0865 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3971 calculate D2E/DX2 analytically ! ! R31 R(19,24) 1.0865 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.392 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.0865 calculate D2E/DX2 analytically ! ! R34 R(21,22) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.8632 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.554 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.5539 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.2969 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.2969 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.1938 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3529 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.7646 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.7754 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.46 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.7753 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.0019 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.2228 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.3746 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 119.6313 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 118.9942 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.0834 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.7013 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.2153 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.1394 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0813 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7793 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.1674 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5884 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.2443 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 128.5527 calculate D2E/DX2 analytically ! ! A27 A(6,11,15) 120.5324 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 110.9149 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 104.6521 calculate D2E/DX2 analytically ! ! A30 A(11,12,27) 127.887 calculate D2E/DX2 analytically ! ! A31 A(13,12,27) 127.4609 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 108.8691 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 133.7325 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 117.3984 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 109.6673 calculate D2E/DX2 analytically ! ! A36 A(11,15,14) 105.8966 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 120.6247 calculate D2E/DX2 analytically ! ! A38 A(13,16,21) 120.3766 calculate D2E/DX2 analytically ! ! A39 A(17,16,21) 118.9987 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 120.2813 calculate D2E/DX2 analytically ! ! A41 A(16,17,26) 119.3785 calculate D2E/DX2 analytically ! ! A42 A(18,17,26) 120.3403 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.3712 calculate D2E/DX2 analytically ! ! A44 A(17,18,25) 119.5382 calculate D2E/DX2 analytically ! ! A45 A(19,18,25) 120.0906 calculate D2E/DX2 analytically ! ! A46 A(18,19,20) 119.6701 calculate D2E/DX2 analytically ! ! A47 A(18,19,24) 120.1978 calculate D2E/DX2 analytically ! ! A48 A(20,19,24) 120.1321 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 120.2176 calculate D2E/DX2 analytically ! ! A50 A(19,20,23) 120.146 calculate D2E/DX2 analytically ! ! A51 A(21,20,23) 119.6364 calculate D2E/DX2 analytically ! ! A52 A(16,21,20) 120.4612 calculate D2E/DX2 analytically ! ! A53 A(16,21,22) 119.8571 calculate D2E/DX2 analytically ! ! A54 A(20,21,22) 119.6817 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.9981 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.2106 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.2068 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.0035 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.9967 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9999 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.0005 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.9997 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -179.9994 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.9995 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.0004 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0012 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.9989 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -179.9998 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.0013 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -179.9995 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 179.9988 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0006 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -179.9906 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,15) 0.0042 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 0.0094 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,15) -179.9959 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0006 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.9988 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 179.9988 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) -0.0005 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 179.9934 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,27) -0.0086 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) -0.0018 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,27) 179.9962 calculate D2E/DX2 analytically ! ! D38 D(6,11,15,14) -179.9943 calculate D2E/DX2 analytically ! ! D39 D(12,11,15,14) 0.0013 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) 0.0016 calculate D2E/DX2 analytically ! ! D41 D(11,12,13,16) -179.9945 calculate D2E/DX2 analytically ! ! D42 D(27,12,13,14) -179.9964 calculate D2E/DX2 analytically ! ! D43 D(27,12,13,16) 0.0075 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,15) -0.0008 calculate D2E/DX2 analytically ! ! D45 D(16,13,14,15) 179.996 calculate D2E/DX2 analytically ! ! D46 D(12,13,16,17) -179.9873 calculate D2E/DX2 analytically ! ! D47 D(12,13,16,21) 0.0114 calculate D2E/DX2 analytically ! ! D48 D(14,13,16,17) 0.0169 calculate D2E/DX2 analytically ! ! D49 D(14,13,16,21) -179.9844 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,11) -0.0003 calculate D2E/DX2 analytically ! ! D51 D(13,16,17,18) 179.9987 calculate D2E/DX2 analytically ! ! D52 D(13,16,17,26) -0.0018 calculate D2E/DX2 analytically ! ! D53 D(21,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D54 D(21,16,17,26) 179.9995 calculate D2E/DX2 analytically ! ! D55 D(13,16,21,20) -179.9982 calculate D2E/DX2 analytically ! ! D56 D(13,16,21,22) 0.0039 calculate D2E/DX2 analytically ! ! D57 D(17,16,21,20) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(17,16,21,22) -179.9974 calculate D2E/DX2 analytically ! ! D59 D(16,17,18,19) -0.0007 calculate D2E/DX2 analytically ! ! D60 D(16,17,18,25) 179.9994 calculate D2E/DX2 analytically ! ! D61 D(26,17,18,19) 179.9998 calculate D2E/DX2 analytically ! ! D62 D(26,17,18,25) 0.0 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) 0.0009 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,24) -179.9992 calculate D2E/DX2 analytically ! ! D65 D(25,18,19,20) -179.9993 calculate D2E/DX2 analytically ! ! D66 D(25,18,19,24) 0.0006 calculate D2E/DX2 analytically ! ! D67 D(18,19,20,21) -0.0003 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,23) 179.9998 calculate D2E/DX2 analytically ! ! D69 D(24,19,20,21) 179.9998 calculate D2E/DX2 analytically ! ! D70 D(24,19,20,23) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(19,20,21,16) -0.0004 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) 179.9976 calculate D2E/DX2 analytically ! ! D73 D(23,20,21,16) 179.9995 calculate D2E/DX2 analytically ! ! D74 D(23,20,21,22) -0.0026 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 0.395832 0.042000 -0.155233 2 8 0 0.282273 -0.354674 1.203159 3 6 0 1.365988 -0.200736 2.015142 4 6 0 2.600248 0.325232 1.609566 5 6 0 3.640728 0.436139 2.529134 6 6 0 3.483071 0.031336 3.861921 7 6 0 2.238886 -0.493708 4.251134 8 6 0 1.194182 -0.609751 3.345625 9 1 0 0.232630 -1.014961 3.644365 10 1 0 2.081087 -0.817341 5.275800 11 6 0 4.592374 0.155209 4.821055 12 6 0 4.617359 -0.200806 6.203272 13 6 0 5.880000 0.118081 6.619776 14 8 0 6.570907 0.628904 5.572421 15 7 0 5.757824 0.651425 4.440124 16 6 0 6.577358 0.016983 7.900643 17 6 0 7.912268 0.438018 8.024071 18 6 0 8.569852 0.338467 9.247983 19 6 0 7.909932 -0.180241 10.363821 20 6 0 6.582610 -0.600894 10.248698 21 6 0 5.920316 -0.503869 9.028247 22 1 0 4.888469 -0.833513 8.948563 23 1 0 6.061671 -1.005736 11.111997 24 1 0 8.425549 -0.256602 11.317114 25 1 0 9.602093 0.667626 9.329797 26 1 0 8.425396 0.841049 7.157574 27 1 0 3.820242 -0.626713 6.792126 28 1 0 4.595269 0.843667 2.212629 29 1 0 2.760463 0.648994 0.587591 30 1 0 -0.574217 -0.167720 -0.609361 31 1 0 0.614464 1.114062 -0.245412 32 1 0 1.172846 -0.530115 -0.678859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419675 0.000000 3 C 2.389697 1.362884 0.000000 4 C 2.837990 2.449581 1.401618 0.000000 5 C 4.229719 3.696325 2.417486 1.393020 0.000000 6 C 5.066427 4.178891 2.818952 2.436976 1.401799 7 C 4.806236 3.624613 2.418149 2.789108 2.407293 8 C 3.649404 2.342393 1.402496 2.421800 2.783187 9 H 3.947245 2.529412 2.145187 3.397372 3.868406 10 H 5.751059 4.476181 3.394622 3.875084 3.398216 11 C 6.510548 5.650321 4.290619 3.783007 2.497490 12 C 7.636153 6.619500 5.302060 5.044560 3.854711 13 C 8.716802 7.803704 6.456052 5.991819 4.674276 14 O 8.442869 7.720415 6.358752 5.618058 4.229031 15 N 7.087994 6.439863 5.088707 4.253086 2.860127 16 C 10.154262 9.199050 7.864153 7.449166 6.136172 17 C 11.115514 10.264990 8.908929 8.329235 6.959913 18 C 12.462863 11.570808 10.222543 9.694419 8.333591 19 C 12.929099 11.921801 10.607736 10.251109 8.943621 20 C 12.121523 11.026181 9.755241 9.557799 8.325971 21 C 10.730993 9.645818 8.367643 8.169890 6.951159 22 H 10.189672 9.024279 7.802603 7.774286 6.661678 23 H 12.655037 11.489577 10.268896 10.200447 9.033577 24 H 14.006437 12.985171 11.677637 11.336188 10.030105 25 H 13.233006 12.407514 11.049510 10.428089 9.046573 26 H 10.889882 10.158508 8.795747 8.060944 6.669293 27 H 7.774289 6.620256 5.387430 5.408652 4.397156 28 H 4.887198 4.588789 3.399711 2.147689 1.085082 29 H 2.551805 2.743666 2.168988 1.083940 2.142373 30 H 1.091426 2.013395 3.263971 3.904340 5.289666 31 H 1.097838 2.089473 2.720953 2.829582 4.161245 32 H 1.097839 2.089472 2.720926 2.829485 4.161166 6 7 8 9 10 6 C 0.000000 7 C 1.405402 0.000000 8 C 2.432400 1.387379 0.000000 9 H 3.421613 2.159847 1.085368 0.000000 10 H 2.164456 1.086085 2.134308 2.473344 0.000000 11 C 1.471678 2.506952 3.782826 4.664898 2.731155 12 C 2.611977 3.090917 4.477893 5.141664 2.770017 13 C 3.654937 4.386623 5.762525 6.483028 4.136789 14 O 3.580172 4.666097 5.949963 6.825940 4.726319 15 N 2.427618 3.705397 4.859560 5.825620 4.046483 16 C 5.087838 5.692281 7.079518 7.709500 5.272794 17 C 6.091524 6.876803 8.253384 8.959342 6.567464 18 C 7.414805 8.108153 9.494075 10.136152 7.695336 19 C 7.868709 8.344098 9.723212 10.236641 7.763330 20 C 7.127257 7.406093 8.757149 9.171201 6.711205 21 C 5.737381 6.031073 7.391871 7.848387 5.377621 22 H 5.347620 5.403851 6.714964 7.060049 4.622861 23 H 7.764554 7.870660 9.174191 9.473296 7.066946 24 H 8.949353 9.394631 10.768567 11.250339 8.778616 25 H 8.230733 9.019885 10.398797 11.087925 8.672113 26 H 5.995294 6.964329 8.302183 9.105429 6.822140 27 H 3.022055 2.995834 4.332996 4.788539 2.315220 28 H 2.148727 3.390666 3.868268 4.953482 4.296868 29 H 3.409531 3.872901 3.412394 4.301460 4.958931 30 H 6.040991 5.625321 4.354830 4.411690 6.489051 31 H 5.125562 5.044066 4.025314 4.450719 6.030347 32 H 5.125529 5.044066 4.025328 4.450769 6.030370 11 12 13 14 15 11 C 0.000000 12 C 1.427548 0.000000 13 C 2.212410 1.367270 0.000000 14 O 2.168762 2.214213 1.354713 0.000000 15 N 1.322729 2.266197 2.247281 1.394170 0.000000 16 C 3.666487 2.601941 1.461899 2.407303 3.612388 17 C 4.621794 3.818354 2.490886 2.801120 4.187105 18 C 5.954125 5.018295 3.767140 4.194030 5.578616 19 C 6.468460 5.305811 4.269367 5.040359 6.357156 20 C 5.830269 4.515281 3.765589 4.835299 5.999010 21 C 4.460749 3.125705 2.487806 3.694480 4.734130 22 H 4.254594 2.830273 2.704055 4.045689 4.825645 23 H 6.563732 5.179723 4.634222 5.798127 6.881308 24 H 7.553913 6.376269 5.355856 6.101256 7.431976 25 H 6.759335 5.947849 4.636830 4.827780 6.219934 26 H 4.541118 4.061687 2.700176 2.448846 3.812668 27 H 2.256703 1.078676 2.197049 3.260431 3.304508 28 H 2.697753 4.125123 4.647576 3.903521 2.519965 29 H 4.639175 5.975458 6.811802 6.274426 4.881207 30 H 7.502492 8.565368 9.695310 9.481659 8.140212 31 H 6.512470 7.703088 8.709114 8.340370 6.972978 32 H 6.512442 7.703041 8.709049 8.340317 6.972951 16 17 18 19 20 16 C 0.000000 17 C 1.405165 0.000000 18 C 2.426666 1.392942 0.000000 19 C 2.807472 2.420058 1.396298 0.000000 20 C 2.427996 2.792184 2.415152 1.397135 0.000000 21 C 1.405163 2.421444 2.788880 2.418070 1.391958 22 H 2.161904 3.408054 3.875019 3.399847 2.148157 23 H 3.409498 3.878714 3.401823 2.158072 1.086535 24 H 3.893961 3.404422 2.157831 1.086489 2.157886 25 H 3.408055 2.147825 1.086536 2.156732 3.401587 26 H 2.155569 1.084689 2.154823 3.404226 3.876868 27 H 3.040533 4.404090 5.433378 5.448110 4.424843 28 H 6.079934 6.703723 8.096218 8.858743 8.403255 29 H 8.273383 9.049135 10.433016 11.080584 10.464609 30 H 11.117524 12.121201 13.455016 13.870533 13.011736 31 H 10.154699 11.049856 12.410249 12.940437 12.193695 32 H 10.154601 11.049800 12.410170 12.940306 12.193526 21 22 23 24 25 21 C 0.000000 22 H 1.086151 0.000000 23 H 2.147991 2.467085 0.000000 24 H 3.402388 4.295788 2.488211 0.000000 25 H 3.875411 4.961553 4.302437 2.487545 0.000000 26 H 3.403476 4.303679 4.963393 4.301931 2.476539 27 H 3.070120 2.415387 4.881490 6.466943 6.445532 28 H 7.072783 6.947785 9.207029 9.938476 8.703641 29 H 9.086168 8.753976 11.153440 12.167004 11.101100 30 H 11.626499 11.028969 13.495463 14.941370 14.249280 31 H 10.806041 10.324212 12.773267 14.020834 13.140069 32 H 10.805882 10.324009 12.773062 14.020695 13.140015 26 27 28 29 30 26 H 0.000000 27 H 4.847197 0.000000 28 H 6.254788 4.871805 0.000000 29 H 8.677156 6.422369 2.458690 0.000000 30 H 11.930463 8.619975 5.975794 3.635906 0.000000 31 H 10.765194 7.926806 4.686351 2.348509 1.785606 32 H 10.765188 7.926769 4.686252 2.348344 1.785606 31 32 31 H 0.000000 32 H 1.789688 0.000000 Stoichiometry C16H13NO2 Framework group C1[X(C16H13NO2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736292 0.211881 -0.000194 2 8 0 -5.749677 -0.808935 -0.000021 3 6 0 -4.437454 -0.440801 -0.000006 4 6 0 -3.978969 0.883708 -0.000219 5 6 0 -2.610087 1.141909 -0.000176 6 6 0 -1.671077 0.101092 0.000085 7 6 0 -2.148531 -1.220722 0.000279 8 6 0 -3.509114 -1.492077 0.000241 9 1 0 -3.879712 -2.512214 0.000410 10 1 0 -1.449562 -2.051999 0.000491 11 6 0 -0.228205 0.390848 0.000152 12 6 0 0.863881 -0.528522 0.000220 13 6 0 1.980373 0.260700 0.000110 14 8 0 1.598188 1.560385 0.000019 15 7 0 0.206304 1.640173 0.000050 16 6 0 3.415355 -0.018543 0.000002 17 6 0 4.348952 1.031639 0.000167 18 6 0 5.714627 0.757378 0.000090 19 6 0 6.169582 -0.562723 -0.000137 20 6 0 5.247212 -1.612112 -0.000307 21 6 0 3.881277 -1.344212 -0.000242 22 1 0 3.171876 -2.166693 -0.000415 23 1 0 5.592691 -2.642259 -0.000488 24 1 0 7.235445 -0.773422 -0.000185 25 1 0 6.425934 1.578720 0.000211 26 1 0 3.996082 2.057326 0.000347 27 1 0 0.822373 -1.606400 0.000363 28 1 0 -2.257723 2.168185 -0.000331 29 1 0 -4.674327 1.715213 -0.000415 30 1 0 -7.698524 -0.303213 -0.000210 31 1 0 -6.663042 0.843738 0.894591 32 1 0 -6.662914 0.843557 -0.895097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727155 0.1266330 0.1182794 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6334153501 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.06D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/556548/Gau-20999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -822.683470383 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 311 NBasis= 311 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 311 NOA= 66 NOB= 66 NVA= 245 NVB= 245 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.63D-14 1.01D-09 XBig12= 4.15D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.63D-14 1.01D-09 XBig12= 5.92D+01 1.77D+00. 96 vectors produced by pass 2 Test12= 1.63D-14 1.01D-09 XBig12= 4.71D-01 8.25D-02. 96 vectors produced by pass 3 Test12= 1.63D-14 1.01D-09 XBig12= 2.29D-03 5.98D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.01D-09 XBig12= 2.88D-06 1.57D-04. 82 vectors produced by pass 5 Test12= 1.63D-14 1.01D-09 XBig12= 2.63D-09 4.82D-06. 15 vectors produced by pass 6 Test12= 1.63D-14 1.01D-09 XBig12= 1.95D-12 1.04D-07. 2 vectors produced by pass 7 Test12= 1.63D-14 1.01D-09 XBig12= 1.37D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 579 with 99 vectors. Isotropic polarizability for W= 0.000000 192.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22721 -19.18270 -14.36864 -10.25695 -10.25203 Alpha occ. eigenvalues -- -10.24463 -10.22606 -10.21329 -10.20185 -10.19906 Alpha occ. eigenvalues -- -10.19852 -10.19832 -10.19775 -10.19715 -10.19644 Alpha occ. eigenvalues -- -10.19246 -10.19233 -10.19083 -10.18807 -1.13267 Alpha occ. eigenvalues -- -1.06849 -0.88101 -0.86447 -0.84366 -0.80268 Alpha occ. eigenvalues -- -0.76019 -0.75297 -0.75166 -0.74361 -0.70331 Alpha occ. eigenvalues -- -0.63979 -0.62824 -0.61378 -0.60570 -0.58344 Alpha occ. eigenvalues -- -0.55856 -0.54439 -0.52986 -0.49738 -0.48381 Alpha occ. eigenvalues -- -0.47393 -0.47206 -0.46387 -0.46042 -0.45027 Alpha occ. eigenvalues -- -0.44076 -0.43131 -0.42773 -0.42293 -0.41376 Alpha occ. eigenvalues -- -0.39103 -0.38483 -0.37547 -0.36895 -0.36431 Alpha occ. eigenvalues -- -0.35617 -0.34929 -0.34004 -0.32971 -0.29498 Alpha occ. eigenvalues -- -0.29363 -0.28832 -0.25856 -0.25461 -0.22909 Alpha occ. eigenvalues -- -0.21217 Alpha virt. eigenvalues -- -0.04632 -0.01786 -0.00649 -0.00213 0.05341 Alpha virt. eigenvalues -- 0.08245 0.08894 0.09389 0.09993 0.11111 Alpha virt. eigenvalues -- 0.12253 0.13625 0.14580 0.14941 0.15248 Alpha virt. eigenvalues -- 0.16320 0.16396 0.16795 0.17090 0.18284 Alpha virt. eigenvalues -- 0.18694 0.19350 0.20485 0.24021 0.24517 Alpha virt. eigenvalues -- 0.26163 0.27924 0.27970 0.29788 0.30922 Alpha virt. eigenvalues -- 0.31627 0.33364 0.34023 0.36048 0.37593 Alpha virt. eigenvalues -- 0.40382 0.43628 0.44324 0.47444 0.49181 Alpha virt. eigenvalues -- 0.50407 0.51018 0.51375 0.52210 0.53559 Alpha virt. eigenvalues -- 0.53697 0.54919 0.55218 0.55421 0.55962 Alpha virt. eigenvalues -- 0.56687 0.57138 0.57956 0.58453 0.58485 Alpha virt. eigenvalues -- 0.58932 0.59119 0.59258 0.60406 0.60636 Alpha virt. eigenvalues -- 0.61563 0.62269 0.62426 0.63268 0.63958 Alpha virt. eigenvalues -- 0.64973 0.65344 0.67024 0.67867 0.70059 Alpha virt. eigenvalues -- 0.71310 0.72512 0.73910 0.74458 0.76989 Alpha virt. eigenvalues -- 0.77851 0.79903 0.80934 0.81560 0.83132 Alpha virt. eigenvalues -- 0.83208 0.83320 0.83755 0.84329 0.84730 Alpha virt. eigenvalues -- 0.85667 0.86188 0.87395 0.88189 0.88967 Alpha virt. eigenvalues -- 0.90112 0.90892 0.91591 0.92867 0.94314 Alpha virt. eigenvalues -- 0.95235 0.97321 0.98142 0.98896 1.00282 Alpha virt. eigenvalues -- 1.01606 1.02715 1.04564 1.04585 1.06374 Alpha virt. eigenvalues -- 1.07557 1.10706 1.11718 1.15913 1.16473 Alpha virt. eigenvalues -- 1.17145 1.18815 1.20874 1.23603 1.24375 Alpha virt. eigenvalues -- 1.24525 1.25367 1.25933 1.29751 1.30053 Alpha virt. eigenvalues -- 1.30600 1.32241 1.36999 1.37091 1.37188 Alpha virt. eigenvalues -- 1.39168 1.41164 1.42310 1.42556 1.44660 Alpha virt. eigenvalues -- 1.45173 1.45478 1.47185 1.47608 1.48375 Alpha virt. eigenvalues -- 1.49749 1.50380 1.51019 1.52170 1.53559 Alpha virt. eigenvalues -- 1.54977 1.55514 1.57895 1.64230 1.68723 Alpha virt. eigenvalues -- 1.76846 1.77347 1.78560 1.80665 1.80927 Alpha virt. eigenvalues -- 1.82423 1.83316 1.84661 1.87723 1.88568 Alpha virt. eigenvalues -- 1.89310 1.91777 1.93501 1.93894 1.96365 Alpha virt. eigenvalues -- 1.96638 1.97499 1.98025 1.99465 2.03654 Alpha virt. eigenvalues -- 2.05153 2.06555 2.06824 2.09368 2.09606 Alpha virt. eigenvalues -- 2.11001 2.12703 2.12860 2.12914 2.13424 Alpha virt. eigenvalues -- 2.14486 2.15830 2.16599 2.17440 2.21255 Alpha virt. eigenvalues -- 2.23715 2.24325 2.25514 2.26103 2.29288 Alpha virt. eigenvalues -- 2.30116 2.30604 2.30642 2.31022 2.32128 Alpha virt. eigenvalues -- 2.35383 2.36503 2.39671 2.51510 2.51860 Alpha virt. eigenvalues -- 2.53797 2.55312 2.55728 2.57416 2.58180 Alpha virt. eigenvalues -- 2.60568 2.61078 2.62777 2.65708 2.66537 Alpha virt. eigenvalues -- 2.67361 2.68374 2.69609 2.73979 2.74537 Alpha virt. eigenvalues -- 2.75387 2.77308 2.78008 2.83918 2.87648 Alpha virt. eigenvalues -- 2.91805 2.92991 2.97089 2.99268 3.06665 Alpha virt. eigenvalues -- 3.08629 3.14414 3.19878 3.32505 3.42466 Alpha virt. eigenvalues -- 3.44965 3.84894 4.04737 4.07320 4.08723 Alpha virt. eigenvalues -- 4.09840 4.10977 4.11578 4.17148 4.18319 Alpha virt. eigenvalues -- 4.24074 4.29726 4.31848 4.33339 4.37101 Alpha virt. eigenvalues -- 4.41411 4.50372 4.58900 4.73625 4.80169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895948 0.246910 -0.043051 -0.006448 0.000372 -0.000011 2 O 0.246910 8.196185 0.282844 -0.061513 0.003974 0.000089 3 C -0.043051 0.282844 4.503076 0.463641 -0.001947 -0.031698 4 C -0.006448 -0.061513 0.463641 5.138007 0.452476 -0.016838 5 C 0.000372 0.003974 -0.001947 0.452476 5.077641 0.494820 6 C -0.000011 0.000089 -0.031698 -0.016838 0.494820 4.760458 7 C -0.000130 0.003290 -0.019524 -0.042390 -0.086995 0.521162 8 C 0.004222 -0.054480 0.540363 -0.062324 -0.039027 -0.016293 9 H -0.000214 0.000004 -0.035217 0.007497 0.000137 0.003356 10 H 0.000003 -0.000059 0.004184 0.000069 0.006981 -0.034644 11 C -0.000000 -0.000001 0.000535 0.006682 -0.043091 0.332408 12 C 0.000000 -0.000000 0.000007 -0.000176 0.011932 -0.044414 13 C -0.000000 -0.000000 0.000000 0.000006 -0.000126 0.003144 14 O -0.000000 0.000000 0.000000 -0.000002 -0.000199 0.007297 15 N 0.000000 -0.000000 0.000005 0.000562 -0.014388 -0.062359 16 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000214 17 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000005 22 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 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 -0.000000 27 H 0.000000 -0.000000 0.000000 0.000001 -0.000242 -0.005706 28 H -0.000007 -0.000043 0.002997 -0.041596 0.353658 -0.032099 29 H 0.006146 -0.007709 -0.045485 0.353047 -0.034508 0.002800 30 H 0.386410 -0.033348 0.003143 0.000211 0.000003 -0.000000 31 H 0.363439 -0.035075 -0.004408 0.004553 -0.000157 -0.000002 32 H 0.363437 -0.035075 -0.004410 0.004553 -0.000157 -0.000002 7 8 9 10 11 12 1 C -0.000130 0.004222 -0.000214 0.000003 -0.000000 0.000000 2 O 0.003290 -0.054480 0.000004 -0.000059 -0.000001 -0.000000 3 C -0.019524 0.540363 -0.035217 0.004184 0.000535 0.000007 4 C -0.042390 -0.062324 0.007497 0.000069 0.006682 -0.000176 5 C -0.086995 -0.039027 0.000137 0.006981 -0.043091 0.011932 6 C 0.521162 -0.016293 0.003356 -0.034644 0.332408 -0.044414 7 C 5.031582 0.510575 -0.039115 0.348080 -0.037340 -0.020819 8 C 0.510575 4.988033 0.344901 -0.044727 0.005812 0.000153 9 H -0.039115 0.344901 0.584710 -0.006055 -0.000143 -0.000003 10 H 0.348080 -0.044727 -0.006055 0.601854 -0.014791 0.006544 11 C -0.037340 0.005812 -0.000143 -0.014791 4.776652 0.394592 12 C -0.020819 0.000153 -0.000003 0.006544 0.394592 5.350287 13 C 0.000590 -0.000007 0.000000 0.000111 -0.015475 0.496072 14 O -0.000085 0.000000 -0.000000 -0.000002 -0.047001 -0.089229 15 N 0.006285 -0.000108 0.000001 -0.000038 0.409706 -0.079659 16 C 0.000008 -0.000000 0.000000 -0.000007 0.004084 -0.057476 17 C 0.000000 0.000000 0.000000 -0.000000 -0.000295 0.011946 18 C 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000229 19 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000006 0.000200 21 C -0.000000 -0.000000 -0.000000 0.000001 0.000536 -0.021508 22 H 0.000002 0.000000 0.000000 -0.000007 0.000094 0.005963 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 0.000001 26 H 0.000000 -0.000000 0.000000 0.000000 0.000075 0.000215 27 H 0.002099 0.000085 -0.000003 0.002788 -0.021746 0.342143 28 H 0.005852 0.000430 0.000014 -0.000170 -0.014915 0.000247 29 H 0.000778 0.004467 -0.000161 0.000016 -0.000175 0.000001 30 H 0.000004 -0.000101 -0.000029 -0.000000 -0.000000 0.000000 31 H 0.000000 0.000034 0.000029 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000034 0.000029 -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 0.000000 0.000000 0.000005 0.000000 -0.000000 -0.000000 4 C 0.000006 -0.000002 0.000562 -0.000000 -0.000000 -0.000000 5 C -0.000126 -0.000199 -0.014388 -0.000003 -0.000000 0.000000 6 C 0.003144 0.007297 -0.062359 -0.000214 -0.000003 -0.000000 7 C 0.000590 -0.000085 0.006285 0.000008 0.000000 0.000000 8 C -0.000007 0.000000 -0.000108 -0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000001 0.000000 0.000000 0.000000 10 H 0.000111 -0.000002 -0.000038 -0.000007 -0.000000 0.000000 11 C -0.015475 -0.047001 0.409706 0.004084 -0.000295 0.000004 12 C 0.496072 -0.089229 -0.079659 -0.057476 0.011946 -0.000229 13 C 4.747366 0.244872 -0.078622 0.343162 -0.040288 0.004688 14 O 0.244872 8.198771 0.116624 -0.038124 -0.006289 0.000318 15 N -0.078622 0.116624 6.921111 0.004652 0.000157 0.000000 16 C 0.343162 -0.038124 0.004652 4.761202 0.478946 -0.008583 17 C -0.040288 -0.006289 0.000157 0.478946 5.048064 0.504434 18 C 0.004688 0.000318 0.000000 -0.008583 0.504434 4.877102 19 C 0.000908 0.000001 -0.000000 -0.033652 -0.035803 0.544093 20 C 0.006280 -0.000058 0.000001 -0.008034 -0.042621 -0.024145 21 C -0.041788 0.003159 -0.000107 0.537652 -0.084678 -0.041660 22 H -0.013232 0.000018 -0.000002 -0.037094 0.006138 0.000221 23 H -0.000208 0.000000 -0.000000 0.003284 0.000857 0.004519 24 H 0.000004 0.000000 0.000000 0.000556 0.004669 -0.042582 25 H -0.000182 -0.000002 0.000000 0.003151 -0.038015 0.359211 26 H -0.013317 0.010008 -0.000258 -0.037778 0.359507 -0.043400 27 H -0.030390 0.003724 0.005338 -0.003083 -0.000133 0.000002 28 H 0.000078 -0.000248 0.014913 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000006 -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 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 0.000005 -0.000005 -0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000001 -0.000007 0.000000 0.000000 11 C 0.000000 -0.000006 0.000536 0.000094 0.000000 -0.000000 12 C 0.000013 0.000200 -0.021508 0.005963 0.000000 -0.000000 13 C 0.000908 0.006280 -0.041788 -0.013232 -0.000208 0.000004 14 O 0.000001 -0.000058 0.003159 0.000018 0.000000 0.000000 15 N -0.000000 0.000001 -0.000107 -0.000002 -0.000000 0.000000 16 C -0.033652 -0.008034 0.537652 -0.037094 0.003284 0.000556 17 C -0.035803 -0.042621 -0.084678 0.006138 0.000857 0.004669 18 C 0.544093 -0.024145 -0.041660 0.000221 0.004519 -0.042582 19 C 4.854358 0.545668 -0.038460 0.004724 -0.042128 0.360255 20 C 0.545668 4.863334 0.522284 -0.045413 0.358398 -0.042870 21 C -0.038460 0.522284 5.006932 0.351157 -0.038765 0.004871 22 H 0.004724 -0.045413 0.351157 0.595825 -0.005371 -0.000173 23 H -0.042128 0.358398 -0.038765 -0.005371 0.589191 -0.005420 24 H 0.360255 -0.042870 0.004871 -0.000173 -0.005420 0.590735 25 H -0.042530 0.004518 0.000886 0.000016 -0.000180 -0.005410 26 H 0.004451 0.000282 0.005514 -0.000152 0.000015 -0.000158 27 H -0.000000 0.000080 0.001283 0.002382 -0.000003 -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 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000007 0.006146 0.386410 2 O 0.000000 -0.000000 -0.000000 -0.000043 -0.007709 -0.033348 3 C -0.000000 -0.000000 0.000000 0.002997 -0.045485 0.003143 4 C 0.000000 -0.000000 0.000001 -0.041596 0.353047 0.000211 5 C -0.000000 -0.000000 -0.000242 0.353658 -0.034508 0.000003 6 C -0.000000 -0.000000 -0.005706 -0.032099 0.002800 -0.000000 7 C 0.000000 0.000000 0.002099 0.005852 0.000778 0.000004 8 C 0.000000 -0.000000 0.000085 0.000430 0.004467 -0.000101 9 H -0.000000 0.000000 -0.000003 0.000014 -0.000161 -0.000029 10 H -0.000000 0.000000 0.002788 -0.000170 0.000016 -0.000000 11 C -0.000000 0.000075 -0.021746 -0.014915 -0.000175 -0.000000 12 C 0.000001 0.000215 0.342143 0.000247 0.000001 0.000000 13 C -0.000182 -0.013317 -0.030390 0.000078 -0.000000 -0.000000 14 O -0.000002 0.010008 0.003724 -0.000248 0.000000 -0.000000 15 N 0.000000 -0.000258 0.005338 0.014913 -0.000006 -0.000000 16 C 0.003151 -0.037778 -0.003083 -0.000000 -0.000000 -0.000000 17 C -0.038015 0.359507 -0.000133 -0.000000 0.000000 0.000000 18 C 0.359211 -0.043400 0.000002 -0.000000 0.000000 0.000000 19 C -0.042530 0.004451 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.004518 0.000282 0.000080 -0.000000 0.000000 0.000000 21 C 0.000886 0.005514 0.001283 0.000000 0.000000 0.000000 22 H 0.000016 -0.000152 0.002382 -0.000000 -0.000000 0.000000 23 H -0.000180 0.000015 -0.000003 0.000000 -0.000000 0.000000 24 H -0.005410 -0.000158 -0.000000 -0.000000 0.000000 0.000000 25 H 0.585554 -0.004964 0.000000 -0.000000 -0.000000 0.000000 26 H -0.004964 0.557845 -0.000009 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000009 0.550726 -0.000010 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000010 0.550271 -0.004868 -0.000000 29 H -0.000000 0.000000 0.000000 -0.004868 0.586046 -0.000106 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000106 0.535048 31 H 0.000000 -0.000000 -0.000000 0.000002 0.001782 -0.031520 32 H 0.000000 -0.000000 -0.000000 0.000002 0.001783 -0.031519 31 32 1 C 0.363439 0.363437 2 O -0.035075 -0.035075 3 C -0.004408 -0.004410 4 C 0.004553 0.004553 5 C -0.000157 -0.000157 6 C -0.000002 -0.000002 7 C 0.000000 0.000000 8 C 0.000034 0.000034 9 H 0.000029 0.000029 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 -0.000000 13 C 0.000000 0.000000 14 O -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 C 0.000000 0.000000 19 C 0.000000 0.000000 20 C -0.000000 -0.000000 21 C -0.000000 -0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H -0.000000 -0.000000 28 H 0.000002 0.000002 29 H 0.001782 0.001783 30 H -0.031520 -0.031519 31 H 0.594881 -0.048677 32 H -0.048677 0.594883 Mulliken charges: 1 1 C -0.217026 2 O -0.505993 3 C 0.384947 4 C -0.200016 5 C -0.181153 6 C 0.118749 7 C -0.183910 8 C -0.182042 9 H 0.140263 10 H 0.129869 11 C 0.263799 12 C -0.306805 13 C 0.386353 14 O -0.403551 15 N -0.243810 16 C 0.087350 17 C -0.166595 18 C -0.133994 19 C -0.121897 20 C -0.137897 21 C -0.167314 22 H 0.134911 23 H 0.135809 24 H 0.135524 25 H 0.137945 26 H 0.162123 27 H 0.150676 28 H 0.165492 29 H 0.136152 30 H 0.171803 31 H 0.155120 32 H 0.155119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265017 2 O -0.505993 3 C 0.384947 4 C -0.063865 5 C -0.015661 6 C 0.118749 7 C -0.054041 8 C -0.041779 11 C 0.263799 12 C -0.156129 13 C 0.386353 14 O -0.403551 15 N -0.243810 16 C 0.087350 17 C -0.004472 18 C 0.003951 19 C 0.013627 20 C -0.002089 21 C -0.032403 APT charges: 1 1 C 0.598549 2 O -1.045122 3 C 0.740610 4 C -0.200285 5 C 0.072154 6 C -0.128598 7 C 0.080011 8 C -0.199055 9 H 0.036720 10 H 0.029960 11 C 0.554631 12 C -0.364841 13 C 0.429472 14 O -0.491065 15 N -0.237489 16 C 0.086552 17 C -0.064045 18 C 0.000365 19 C -0.043761 20 C -0.009983 21 C -0.073322 22 H 0.033910 23 H 0.013747 24 H 0.015431 25 H 0.012437 26 H 0.068987 27 H 0.091163 28 H 0.072543 29 H 0.030146 30 H -0.018792 31 H -0.045517 32 H -0.045513 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.488726 2 O -1.045122 3 C 0.740610 4 C -0.170139 5 C 0.144697 6 C -0.128598 7 C 0.109971 8 C -0.162335 11 C 0.554631 12 C -0.273678 13 C 0.429472 14 O -0.491065 15 N -0.237489 16 C 0.086552 17 C 0.004943 18 C 0.012802 19 C -0.028330 20 C 0.003764 21 C -0.039411 Electronic spatial extent (au): = 8535.6578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4250 Y= -1.6530 Z= -0.0001 Tot= 1.7067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.3569 YY= -104.2374 ZZ= -113.6382 XY= -9.0640 XZ= 0.0015 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.3873 YY= -6.4932 ZZ= -15.8940 XY= -9.0640 XZ= 0.0015 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.4705 YYY= -14.3152 ZZZ= -0.0006 XYY= 5.1184 XXY= 44.6032 XXZ= -0.0131 XZZ= -15.8015 YZZ= 4.0981 YYZ= 0.0000 XYZ= 0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8505.4406 YYYY= -827.4308 ZZZZ= -119.5115 XXXY= -249.6091 XXXZ= 0.0596 YYYX= 5.2243 YYYZ= -0.0012 ZZZX= 0.0068 ZZZY= 0.0003 XXYY= -1779.3315 XXZZ= -1878.4764 YYZZ= -173.8818 XXYZ= 0.0200 YYXZ= -0.0057 ZZXY= 11.0756 N-N= 1.234633415350D+03 E-N=-4.380999089918D+03 KE= 8.149826902870D+02 Exact polarizability: 342.478 -2.225 170.668 0.001 -0.001 64.716 Approx polarizability: 442.525 8.498 326.076 0.001 -0.003 101.174 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5061 -0.0007 -0.0004 0.0006 0.8971 2.3871 Low frequencies --- 8.6052 21.4578 51.4311 Diagonal vibrational polarizability: 27.8153754 6.8649462 1021.8471224 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 -- 8.3299 21.4542 51.4306 Red. masses -- 3.9829 4.4631 4.5002 Frc consts -- 0.0002 0.0012 0.0070 IR Inten -- 2.4508 0.7421 0.4733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.19 -0.00 -0.00 0.08 0.00 -0.00 -0.24 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.00 -0.00 -0.10 3 6 0.00 0.00 0.00 -0.00 -0.00 0.05 0.00 -0.00 0.01 4 6 0.00 -0.00 -0.16 -0.00 -0.00 -0.03 -0.00 0.00 0.13 5 6 0.00 -0.00 -0.15 -0.00 -0.00 -0.07 -0.00 0.00 0.20 6 6 0.00 -0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.15 7 6 -0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 0.07 8 6 -0.00 0.00 0.20 0.00 0.00 0.07 0.00 -0.00 0.00 9 1 -0.00 0.00 0.33 0.00 0.00 0.13 0.00 -0.00 -0.08 10 1 -0.00 0.00 0.38 0.00 0.00 0.05 0.00 0.00 0.02 11 6 0.00 -0.00 0.07 0.00 0.00 -0.08 0.00 0.00 0.11 12 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.25 13 6 -0.00 -0.00 0.03 0.00 0.00 -0.06 -0.00 0.00 0.06 14 8 0.00 0.00 0.14 -0.00 0.00 -0.16 0.00 0.00 -0.16 15 7 -0.00 0.00 0.16 -0.00 0.00 -0.17 0.00 0.00 -0.14 16 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.03 17 6 0.00 -0.00 0.03 0.00 -0.00 0.23 0.00 -0.00 0.03 18 6 -0.00 -0.00 -0.01 0.00 -0.00 0.29 0.00 -0.00 -0.02 19 6 -0.00 0.00 -0.10 0.00 -0.00 0.11 -0.00 -0.00 -0.09 20 6 -0.00 0.00 -0.14 -0.00 0.00 -0.13 -0.00 -0.00 -0.10 21 6 -0.00 0.00 -0.10 -0.00 0.00 -0.20 -0.00 0.00 -0.04 22 1 -0.00 0.00 -0.13 -0.00 0.00 -0.40 -0.00 0.00 -0.07 23 1 -0.00 0.00 -0.21 -0.00 0.00 -0.28 -0.00 -0.00 -0.16 24 1 -0.00 0.00 -0.13 0.00 -0.00 0.16 -0.00 -0.00 -0.14 25 1 0.00 -0.00 0.02 0.00 -0.00 0.48 0.00 -0.00 -0.02 26 1 0.00 -0.00 0.10 0.00 -0.00 0.37 0.00 -0.00 0.09 27 1 -0.00 -0.00 -0.12 0.00 0.00 0.09 -0.00 0.00 0.48 28 1 0.00 -0.00 -0.28 -0.00 -0.00 -0.13 -0.00 0.00 0.27 29 1 0.00 -0.00 -0.32 -0.00 -0.00 -0.05 -0.00 -0.00 0.16 30 1 0.00 -0.00 -0.15 -0.00 -0.00 0.14 0.00 -0.00 -0.40 31 1 -0.04 0.13 -0.27 0.03 0.04 0.05 -0.14 -0.01 -0.23 32 1 0.04 -0.13 -0.27 -0.03 -0.04 0.05 0.14 0.01 -0.23 4 5 6 A A A Frequencies -- 60.0218 83.4069 117.9643 Red. masses -- 5.4037 3.9652 4.7144 Frc consts -- 0.0115 0.0163 0.0387 IR Inten -- 0.9153 2.6194 2.5563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 -0.00 0.00 0.00 0.22 -0.00 -0.00 -0.16 2 8 -0.07 0.15 -0.00 0.00 -0.00 -0.09 -0.00 0.00 0.30 3 6 -0.05 0.05 0.00 0.00 -0.00 -0.11 -0.00 0.00 0.10 4 6 0.04 0.02 0.00 0.00 -0.00 -0.16 -0.00 0.00 0.05 5 6 0.05 -0.07 0.00 0.00 -0.00 -0.12 -0.00 0.00 -0.07 6 6 -0.01 -0.12 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.16 7 6 -0.09 -0.09 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.19 8 6 -0.11 -0.01 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.06 9 1 -0.18 0.02 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.06 10 1 -0.14 -0.14 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.29 11 6 -0.00 -0.16 0.00 0.00 0.00 0.05 0.00 0.00 -0.10 12 6 0.02 -0.15 0.00 0.00 0.00 0.22 -0.00 0.00 0.02 13 6 0.00 -0.12 0.00 0.00 0.00 0.16 0.00 0.00 0.13 14 8 -0.03 -0.13 -0.00 -0.00 0.00 0.01 0.00 0.00 0.08 15 7 -0.02 -0.16 -0.00 -0.00 -0.00 -0.07 0.00 0.00 -0.07 16 6 0.02 -0.04 0.00 -0.00 0.00 0.13 0.00 -0.00 0.15 17 6 -0.06 0.04 0.00 0.00 -0.00 0.09 0.00 -0.00 0.11 18 6 -0.04 0.16 -0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.04 19 6 0.07 0.20 -0.00 -0.00 0.00 -0.16 -0.00 0.00 -0.14 20 6 0.16 0.12 -0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.05 21 6 0.13 0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.00 0.10 22 1 0.20 -0.06 -0.00 -0.00 0.00 0.09 -0.00 -0.00 0.15 23 1 0.25 0.15 -0.00 -0.00 0.00 -0.16 -0.00 0.00 -0.11 24 1 0.09 0.29 -0.00 -0.00 0.00 -0.29 -0.00 0.00 -0.28 25 1 -0.11 0.22 -0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.10 26 1 -0.15 0.01 0.00 0.00 -0.00 0.14 0.00 -0.00 0.16 27 1 0.03 -0.15 0.00 0.00 0.00 0.35 -0.00 0.00 0.02 28 1 0.12 -0.09 0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.06 29 1 0.09 0.07 0.00 0.00 -0.00 -0.23 -0.00 0.00 0.14 30 1 -0.04 0.30 -0.00 -0.00 0.00 0.37 0.00 -0.00 -0.15 31 1 0.05 0.22 -0.00 0.19 -0.10 0.28 -0.15 0.27 -0.33 32 1 0.05 0.22 -0.00 -0.19 0.10 0.28 0.15 -0.27 -0.33 7 8 9 A A A Frequencies -- 155.1073 194.1903 206.7659 Red. masses -- 4.8893 3.4188 5.3420 Frc consts -- 0.0693 0.0760 0.1346 IR Inten -- 2.5772 0.3697 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.19 -0.00 0.00 -0.00 -0.01 0.26 0.09 0.00 2 8 -0.01 0.06 0.00 0.00 0.00 0.16 0.16 -0.01 -0.00 3 6 0.02 -0.06 0.00 0.00 0.00 -0.05 0.15 -0.03 0.00 4 6 0.07 -0.08 -0.00 0.00 0.00 -0.11 0.09 -0.01 0.00 5 6 0.07 -0.13 -0.00 0.00 0.00 -0.03 0.07 0.03 0.00 6 6 0.03 -0.16 0.00 0.00 0.00 0.05 0.04 0.03 -0.00 7 6 -0.00 -0.15 -0.00 0.00 0.00 -0.09 0.13 0.01 0.00 8 6 -0.02 -0.10 -0.00 0.00 0.00 -0.15 0.15 -0.04 0.00 9 1 -0.06 -0.09 -0.00 0.00 -0.00 -0.20 0.15 -0.04 0.00 10 1 -0.03 -0.18 -0.00 0.00 0.00 -0.12 0.17 0.05 0.00 11 6 0.01 -0.08 0.00 -0.00 0.00 0.16 -0.01 0.04 -0.00 12 6 0.09 0.04 0.00 -0.00 -0.00 0.19 -0.09 -0.02 -0.00 13 6 0.01 0.15 0.00 -0.00 -0.00 0.01 -0.08 -0.06 -0.00 14 8 -0.10 0.11 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.00 15 7 -0.11 -0.03 0.00 0.00 0.00 0.09 0.01 0.02 -0.00 16 6 0.00 0.16 -0.00 -0.00 -0.00 -0.12 -0.13 -0.08 0.00 17 6 0.09 0.08 -0.00 -0.00 -0.00 -0.13 -0.22 -0.02 0.00 18 6 0.07 -0.06 -0.00 -0.00 0.00 0.00 -0.22 0.06 0.00 19 6 -0.06 -0.10 0.00 -0.00 0.00 0.13 -0.16 0.08 -0.00 20 6 -0.15 -0.02 0.00 0.00 0.00 0.01 -0.10 0.02 0.00 21 6 -0.12 0.12 -0.00 0.00 -0.00 -0.13 -0.11 -0.07 0.00 22 1 -0.19 0.19 -0.00 0.00 -0.00 -0.19 -0.08 -0.09 0.00 23 1 -0.25 -0.05 0.00 0.00 0.00 0.05 -0.02 0.04 -0.00 24 1 -0.07 -0.20 0.00 -0.00 0.00 0.28 -0.15 0.14 -0.00 25 1 0.15 -0.13 0.00 -0.00 0.00 0.04 -0.25 0.09 0.00 26 1 0.19 0.11 -0.00 -0.00 -0.00 -0.18 -0.30 -0.05 0.00 27 1 0.18 0.03 0.00 -0.00 0.00 0.27 -0.13 -0.02 -0.00 28 1 0.11 -0.15 0.00 -0.00 0.00 -0.02 0.07 0.03 0.00 29 1 0.11 -0.05 -0.00 -0.00 -0.00 -0.15 0.06 -0.04 0.00 30 1 0.05 0.32 0.00 0.00 -0.00 0.34 0.20 0.19 -0.00 31 1 0.21 0.18 -0.00 0.16 0.32 -0.25 0.33 0.08 -0.00 32 1 0.21 0.18 0.00 -0.16 -0.32 -0.25 0.33 0.08 0.00 10 11 12 A A A Frequencies -- 247.0314 273.2700 299.6003 Red. masses -- 1.3138 4.1089 4.2054 Frc consts -- 0.0472 0.1808 0.2224 IR Inten -- 0.0264 0.0961 1.1751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.13 0.20 -0.00 0.00 0.00 -0.01 2 8 -0.00 -0.00 -0.03 -0.11 -0.06 0.00 0.00 -0.00 -0.15 3 6 -0.00 -0.00 -0.02 -0.08 -0.17 0.00 -0.00 -0.00 0.08 4 6 -0.00 -0.00 0.01 -0.13 -0.15 -0.00 -0.00 0.00 0.14 5 6 -0.00 0.00 0.07 -0.16 -0.02 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.05 -0.06 0.07 -0.00 -0.00 0.00 -0.17 7 6 -0.00 0.00 0.03 -0.01 0.04 -0.00 0.00 0.00 -0.03 8 6 -0.00 -0.00 -0.01 0.00 -0.10 0.00 0.00 0.00 0.16 9 1 0.00 -0.00 -0.02 0.13 -0.15 0.00 0.00 0.00 0.23 10 1 -0.00 0.00 0.02 0.05 0.08 -0.00 0.00 0.00 -0.06 11 6 -0.00 0.00 -0.01 -0.04 0.12 0.00 -0.00 -0.00 -0.14 12 6 -0.00 0.00 -0.07 -0.06 0.08 0.00 -0.00 -0.00 0.10 13 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.18 14 8 0.00 0.00 -0.03 0.05 0.03 0.00 0.00 -0.00 0.18 15 7 0.00 0.00 -0.00 0.03 0.10 0.00 0.00 -0.00 -0.13 16 6 0.00 -0.00 0.03 0.02 -0.06 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.00 0.05 0.03 -0.06 -0.00 -0.00 0.00 -0.13 18 6 0.00 -0.00 0.01 0.04 -0.01 -0.00 -0.00 0.00 -0.04 19 6 0.00 -0.00 -0.05 0.09 0.00 0.00 0.00 -0.00 0.13 20 6 0.00 -0.00 0.00 0.10 -0.01 -0.00 -0.00 0.00 -0.03 21 6 0.00 -0.00 0.05 0.08 -0.05 -0.00 -0.00 0.00 -0.13 22 1 0.00 -0.00 0.08 0.12 -0.08 -0.00 -0.00 0.00 -0.21 23 1 0.00 -0.00 -0.00 0.12 -0.00 -0.00 0.00 0.00 -0.04 24 1 0.00 0.00 -0.11 0.09 0.03 0.00 0.00 -0.00 0.30 25 1 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.05 26 1 0.00 -0.00 0.07 0.02 -0.06 -0.00 -0.00 0.00 -0.20 27 1 -0.00 0.00 -0.10 -0.11 0.08 0.00 -0.00 -0.00 0.11 28 1 -0.00 0.00 0.09 -0.27 0.02 -0.00 -0.00 0.00 0.01 29 1 -0.00 -0.00 -0.04 -0.16 -0.19 0.00 -0.00 0.00 0.18 30 1 -0.00 0.00 0.57 -0.00 0.46 -0.00 -0.00 0.00 0.41 31 1 0.35 0.33 -0.27 0.31 0.18 -0.00 0.29 0.17 -0.16 32 1 -0.35 -0.33 -0.27 0.31 0.18 0.00 -0.29 -0.17 -0.16 13 14 15 A A A Frequencies -- 375.1918 399.2925 400.0673 Red. masses -- 6.9170 6.5633 6.2832 Frc consts -- 0.5737 0.6165 0.5925 IR Inten -- 1.4326 3.6167 0.0903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.04 -0.00 0.01 0.05 0.00 0.00 0.00 -0.02 2 8 -0.15 0.09 -0.00 -0.10 -0.07 0.00 -0.00 -0.00 -0.15 3 6 -0.08 -0.05 0.00 -0.08 -0.08 -0.00 -0.00 -0.00 0.21 4 6 0.08 -0.12 0.00 -0.08 -0.06 -0.00 -0.00 -0.00 0.18 5 6 0.09 -0.17 0.00 -0.08 0.07 0.00 -0.00 0.00 -0.21 6 6 0.14 -0.11 -0.00 0.02 0.13 0.00 0.00 0.00 -0.20 7 6 0.03 -0.11 -0.00 0.00 0.15 0.00 0.00 0.00 -0.19 8 6 -0.03 -0.06 0.00 0.02 0.01 -0.00 0.00 0.00 0.15 9 1 -0.00 -0.07 0.00 0.16 -0.04 -0.00 0.00 -0.00 0.14 10 1 -0.06 -0.18 -0.00 0.04 0.17 0.00 0.00 0.00 -0.32 11 6 0.14 0.13 -0.00 0.11 -0.08 -0.00 0.00 -0.00 0.16 12 6 0.10 0.12 0.00 0.08 -0.17 -0.00 0.00 -0.00 0.13 13 6 0.10 0.06 -0.00 0.08 -0.14 0.00 0.00 -0.00 -0.15 14 8 0.22 0.09 0.00 0.16 -0.19 0.00 0.00 -0.00 -0.17 15 7 0.19 0.15 -0.00 0.21 -0.13 -0.00 0.00 -0.00 0.26 16 6 -0.01 -0.09 -0.00 0.06 0.16 0.00 0.00 0.00 -0.09 17 6 -0.13 -0.03 0.00 0.04 0.20 -0.00 0.00 0.00 0.10 18 6 -0.15 0.06 0.00 0.00 0.05 -0.00 0.00 0.00 0.02 19 6 -0.14 0.06 0.00 -0.16 -0.01 0.00 -0.00 -0.00 -0.10 20 6 -0.06 -0.02 0.00 -0.19 0.02 -0.00 -0.00 0.00 0.09 21 6 -0.06 -0.11 -0.00 -0.13 0.15 -0.00 -0.00 0.00 0.03 22 1 -0.06 -0.11 -0.00 -0.26 0.27 -0.00 -0.00 0.00 0.07 23 1 0.04 0.01 0.00 -0.25 0.01 -0.00 -0.00 0.00 0.19 24 1 -0.13 0.11 -0.00 -0.18 -0.10 0.00 -0.00 -0.00 -0.22 25 1 -0.16 0.07 0.00 0.12 -0.05 -0.00 0.00 -0.00 0.05 26 1 -0.24 -0.07 0.00 0.07 0.20 -0.00 0.00 0.00 0.22 27 1 0.07 0.13 -0.00 0.06 -0.17 -0.00 0.00 -0.00 0.24 28 1 0.08 -0.16 0.00 -0.21 0.12 0.01 -0.00 0.00 -0.34 29 1 0.14 -0.06 0.00 -0.11 -0.09 -0.00 -0.00 -0.00 0.18 30 1 -0.19 -0.07 0.00 -0.06 0.18 -0.00 -0.00 0.00 0.17 31 1 -0.32 0.05 0.00 0.09 0.04 0.00 0.15 0.03 -0.05 32 1 -0.32 0.05 -0.00 0.10 0.04 0.00 -0.15 -0.03 -0.05 16 17 18 A A A Frequencies -- 410.6067 420.9729 498.8554 Red. masses -- 2.9895 3.1453 4.4807 Frc consts -- 0.2970 0.3284 0.6570 IR Inten -- 0.0008 0.0414 6.1032 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 -0.20 0.06 -0.00 2 8 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.20 -0.00 3 6 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.10 -0.10 0.00 4 6 -0.00 -0.00 0.02 0.00 -0.00 -0.23 0.09 -0.12 0.00 5 6 -0.00 0.00 -0.02 -0.00 0.00 0.20 0.03 0.01 -0.00 6 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.03 0.00 7 6 0.00 0.00 -0.01 0.00 -0.00 -0.22 0.13 -0.00 -0.00 8 6 0.00 0.00 0.01 -0.00 0.00 0.23 0.14 -0.13 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 0.41 0.24 -0.17 -0.00 10 1 0.00 0.00 -0.02 0.00 -0.00 -0.49 0.22 0.07 -0.00 11 6 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.07 0.07 0.00 12 6 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.18 -0.04 -0.00 13 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.10 -0.11 0.00 14 8 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.05 -0.11 -0.00 15 7 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.05 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.06 0.00 17 6 0.00 0.00 -0.21 0.00 0.00 -0.00 0.05 0.03 -0.00 18 6 0.00 -0.00 0.22 0.00 -0.00 0.01 0.06 -0.03 -0.00 19 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.07 -0.03 0.00 20 6 -0.00 0.00 -0.21 -0.00 0.00 0.00 0.01 0.03 -0.00 21 6 -0.00 -0.00 0.21 -0.00 0.00 0.01 0.01 0.10 -0.00 22 1 -0.00 -0.00 0.48 -0.00 -0.00 0.02 0.01 0.10 -0.00 23 1 -0.00 0.00 -0.42 -0.00 -0.00 0.00 -0.08 0.00 -0.00 24 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.06 -0.07 0.00 25 1 0.00 -0.00 0.46 0.00 -0.00 0.02 0.07 -0.04 -0.00 26 1 0.00 0.00 -0.44 0.00 0.00 0.00 0.14 0.06 -0.00 27 1 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.33 -0.03 -0.00 28 1 -0.00 0.00 -0.04 -0.00 0.00 0.45 -0.02 0.03 -0.00 29 1 -0.00 -0.00 0.02 0.00 -0.00 -0.43 -0.02 -0.21 -0.00 30 1 -0.00 0.00 0.01 0.00 -0.00 -0.07 -0.06 -0.21 0.00 31 1 0.01 0.00 -0.00 -0.03 -0.05 0.04 -0.39 0.08 0.01 32 1 -0.01 -0.00 -0.00 0.03 0.05 0.04 -0.39 0.08 -0.01 19 20 21 A A A Frequencies -- 500.9159 517.7894 540.5904 Red. masses -- 3.8695 4.8234 2.6865 Frc consts -- 0.5721 0.7619 0.4626 IR Inten -- 3.3014 5.8163 3.6233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.11 0.06 -0.00 0.00 -0.00 -0.01 2 8 -0.00 -0.00 -0.02 -0.06 0.05 -0.00 -0.00 -0.00 -0.06 3 6 -0.00 0.00 0.07 0.01 -0.10 0.00 -0.00 0.00 0.25 4 6 -0.00 0.00 0.00 0.02 -0.09 0.00 -0.00 -0.00 -0.02 5 6 -0.00 -0.00 -0.03 -0.02 0.12 -0.00 -0.00 0.00 -0.07 6 6 -0.00 -0.00 0.04 0.03 0.14 -0.00 -0.00 0.00 0.23 7 6 -0.00 -0.00 -0.04 0.09 0.17 -0.00 -0.00 0.00 -0.05 8 6 -0.00 0.00 0.01 0.12 -0.03 0.00 0.00 0.00 -0.03 9 1 -0.00 0.00 -0.07 0.32 -0.10 0.00 0.00 -0.00 -0.46 10 1 -0.00 -0.00 -0.15 0.21 0.27 -0.00 0.00 -0.00 -0.46 11 6 0.00 -0.00 0.04 0.06 -0.17 0.00 0.00 -0.00 0.01 12 6 0.00 0.00 -0.10 0.21 -0.04 -0.00 0.00 -0.00 -0.04 13 6 0.00 0.00 0.02 0.05 0.13 0.00 0.00 0.00 0.01 14 8 0.00 0.00 -0.15 -0.12 0.12 -0.00 -0.00 0.00 0.08 15 7 0.00 -0.00 0.11 -0.13 -0.16 0.00 -0.00 -0.00 -0.11 16 6 0.00 -0.00 0.33 -0.00 -0.07 0.00 0.00 -0.00 -0.04 17 6 -0.00 -0.00 -0.01 -0.05 -0.07 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.14 -0.06 0.00 -0.00 -0.00 0.00 0.01 19 6 -0.00 0.00 0.21 -0.02 0.02 0.00 -0.00 0.00 -0.02 20 6 -0.00 -0.00 -0.15 0.03 -0.03 -0.00 0.00 -0.00 0.02 21 6 -0.00 -0.00 -0.00 0.01 -0.10 0.00 -0.00 -0.00 -0.01 22 1 -0.00 -0.00 -0.28 0.05 -0.13 -0.00 0.00 -0.00 0.03 23 1 0.00 0.00 -0.46 0.10 -0.01 -0.00 0.00 -0.00 0.07 24 1 -0.00 0.00 0.34 -0.01 0.07 0.00 -0.00 0.00 -0.03 25 1 -0.00 0.00 -0.45 -0.09 0.03 -0.00 -0.00 -0.00 0.05 26 1 -0.00 -0.00 -0.29 -0.12 -0.09 -0.00 -0.00 -0.00 0.03 27 1 0.00 0.00 -0.07 0.48 -0.05 -0.00 0.00 -0.00 -0.06 28 1 0.00 -0.00 -0.13 -0.16 0.17 -0.00 0.00 -0.00 -0.46 29 1 0.00 0.00 -0.10 -0.08 -0.17 0.00 0.00 -0.00 -0.45 30 1 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.00 0.00 0.00 31 1 0.02 -0.01 0.00 -0.16 0.06 0.00 0.03 -0.03 0.01 32 1 -0.01 0.01 0.00 -0.16 0.06 -0.00 -0.03 0.03 0.01 22 23 24 A A A Frequencies -- 621.7053 633.1789 651.9060 Red. masses -- 5.9810 6.4204 7.0157 Frc consts -- 1.3621 1.5166 1.7567 IR Inten -- 22.1955 0.4132 1.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.00 -0.01 0.00 -0.00 0.03 -0.05 0.00 2 8 -0.22 -0.21 0.00 -0.03 -0.03 0.00 -0.05 -0.09 0.00 3 6 -0.15 0.04 -0.00 -0.02 0.00 -0.00 -0.02 -0.10 0.00 4 6 0.09 0.00 0.00 0.02 -0.00 0.00 0.34 -0.13 0.00 5 6 0.15 -0.12 0.00 0.02 -0.01 0.00 0.29 0.23 -0.00 6 6 0.21 -0.01 0.00 0.02 0.00 0.00 0.03 0.10 -0.00 7 6 0.18 0.08 -0.00 0.02 0.01 -0.00 -0.31 0.17 -0.00 8 6 0.13 0.26 -0.00 0.01 0.03 -0.00 -0.24 -0.18 0.00 9 1 0.26 0.22 0.00 0.03 0.02 -0.00 -0.12 -0.23 0.00 10 1 0.03 -0.04 0.00 0.00 0.00 -0.00 -0.27 0.20 -0.00 11 6 0.04 0.02 0.00 0.00 -0.01 -0.00 0.02 0.02 0.00 12 6 -0.08 -0.05 -0.00 -0.02 -0.02 -0.00 -0.04 0.01 -0.00 13 6 -0.10 -0.03 0.00 -0.02 -0.00 0.00 -0.04 0.00 -0.00 14 8 -0.10 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 15 7 -0.05 0.03 -0.00 -0.00 -0.01 0.00 0.02 0.03 -0.00 16 6 -0.09 0.04 0.00 -0.05 -0.13 -0.00 -0.05 0.01 0.00 17 6 -0.04 -0.02 0.00 0.18 -0.27 -0.00 -0.02 -0.02 0.00 18 6 -0.03 -0.08 -0.00 0.29 0.17 0.00 -0.01 -0.04 -0.00 19 6 0.09 -0.04 -0.00 0.05 0.14 0.00 0.05 -0.01 0.00 20 6 0.04 0.02 0.00 -0.20 0.30 0.00 0.01 0.03 -0.00 21 6 0.04 0.09 0.00 -0.27 -0.14 -0.00 0.01 0.04 0.00 22 1 0.08 0.05 0.00 -0.13 -0.26 -0.00 0.03 0.02 0.00 23 1 -0.07 -0.01 0.00 -0.06 0.35 0.00 -0.04 0.01 -0.00 24 1 0.10 0.01 0.00 -0.03 -0.28 -0.00 0.05 -0.00 0.00 25 1 -0.08 -0.04 -0.00 0.15 0.30 0.00 -0.05 -0.01 -0.00 26 1 0.07 0.01 0.00 0.06 -0.31 -0.00 0.03 -0.01 0.00 27 1 -0.17 -0.04 -0.00 -0.04 -0.01 -0.00 -0.10 0.01 -0.00 28 1 0.14 -0.12 0.00 0.02 -0.01 -0.00 0.21 0.26 -0.00 29 1 0.32 0.20 0.00 0.04 0.02 -0.00 0.30 -0.16 0.00 30 1 -0.22 0.35 -0.00 -0.03 0.04 -0.00 -0.03 0.06 0.00 31 1 0.17 0.02 -0.01 0.02 0.00 -0.00 0.10 -0.05 -0.00 32 1 0.17 0.02 0.01 0.02 0.00 0.00 0.10 -0.05 0.00 25 26 27 A A A Frequencies -- 670.3008 698.7891 704.4364 Red. masses -- 6.7630 1.9464 2.8250 Frc consts -- 1.7903 0.5600 0.8260 IR Inten -- 0.1044 23.1117 3.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 3 6 -0.00 0.00 0.09 0.00 -0.00 -0.06 0.00 -0.00 -0.08 4 6 0.00 -0.00 -0.06 -0.00 0.00 0.04 0.00 0.00 0.05 5 6 0.00 0.00 0.09 -0.00 -0.00 -0.05 0.00 -0.00 -0.06 6 6 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 0.00 0.06 7 6 -0.00 0.00 0.08 0.00 -0.00 -0.07 0.00 -0.00 -0.07 8 6 -0.00 -0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.00 -0.00 -0.30 -0.00 0.00 0.19 0.00 0.00 0.20 10 1 -0.00 -0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.34 -0.00 0.00 0.14 -0.00 0.00 0.13 12 6 -0.00 -0.00 -0.03 0.00 0.00 -0.07 -0.00 0.00 -0.08 13 6 0.00 0.00 0.40 0.00 0.00 0.16 0.00 -0.00 0.08 14 8 -0.00 -0.00 -0.24 -0.00 0.00 -0.06 -0.00 -0.00 -0.02 15 7 0.00 0.00 0.27 -0.00 -0.00 -0.05 -0.00 0.00 -0.05 16 6 -0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 -0.00 0.13 17 6 -0.00 -0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.11 18 6 -0.00 -0.00 0.09 -0.00 0.00 -0.06 0.00 0.00 0.16 19 6 0.00 0.00 -0.12 -0.00 0.00 0.01 -0.00 0.00 -0.11 20 6 0.00 -0.00 0.08 0.00 -0.00 -0.06 0.00 -0.00 0.16 21 6 0.00 0.00 -0.10 0.00 -0.00 -0.01 0.00 -0.00 -0.11 22 1 0.00 -0.00 0.08 0.00 -0.00 0.39 -0.00 0.00 -0.47 23 1 0.00 -0.00 0.35 0.00 -0.00 0.27 0.00 -0.00 -0.04 24 1 0.00 0.00 0.00 -0.00 -0.00 0.39 -0.00 0.00 -0.51 25 1 -0.00 -0.00 0.39 0.00 -0.00 0.23 0.00 0.00 -0.03 26 1 -0.00 -0.00 0.08 -0.00 -0.00 0.33 -0.00 0.00 -0.46 27 1 -0.00 0.00 0.01 -0.00 -0.00 -0.56 -0.00 -0.00 -0.22 28 1 0.00 -0.00 -0.07 -0.00 -0.00 -0.02 0.00 -0.00 -0.03 29 1 0.00 -0.00 -0.35 -0.00 0.00 0.17 0.00 0.00 0.20 30 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 31 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 32 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 28 29 30 A A A Frequencies -- 705.8179 739.8579 777.1736 Red. masses -- 6.1431 3.1230 1.5741 Frc consts -- 1.8031 1.0072 0.5602 IR Inten -- 19.0772 0.0486 64.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.06 0.06 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.00 3 6 0.02 0.00 -0.00 0.00 -0.00 -0.23 -0.00 0.00 0.02 4 6 -0.09 0.01 0.00 0.00 0.00 0.11 0.00 -0.00 -0.02 5 6 -0.08 -0.02 -0.00 0.00 -0.00 -0.10 0.00 0.00 0.00 6 6 -0.01 -0.00 0.00 -0.00 0.00 0.24 0.00 -0.00 -0.04 7 6 -0.02 -0.02 -0.00 0.00 -0.00 -0.09 0.00 0.00 0.02 8 6 -0.02 -0.03 0.00 -0.00 0.00 0.11 0.00 -0.00 -0.01 9 1 -0.07 -0.01 0.00 -0.00 0.00 0.22 0.00 -0.00 -0.03 10 1 -0.02 -0.02 -0.00 0.00 -0.00 -0.38 0.00 0.00 0.01 11 6 0.07 -0.06 0.00 -0.00 -0.00 -0.17 -0.00 0.00 0.05 12 6 0.08 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.08 13 6 -0.05 0.07 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.06 14 8 0.11 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 15 7 0.14 -0.05 -0.00 -0.00 0.00 0.06 -0.00 -0.00 -0.01 16 6 -0.24 0.05 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.14 17 6 -0.13 -0.20 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.06 18 6 -0.13 -0.22 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.01 19 6 0.26 -0.05 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.09 20 6 -0.01 0.23 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 21 6 -0.03 0.24 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.06 22 1 0.15 0.09 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.11 23 1 -0.34 0.13 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.44 24 1 0.27 -0.03 -0.00 0.00 -0.00 0.07 0.00 -0.00 0.45 25 1 -0.38 -0.01 0.00 0.00 -0.00 0.03 0.00 -0.00 0.44 26 1 0.11 -0.12 -0.00 0.00 -0.00 0.08 0.00 -0.00 0.10 27 1 0.29 -0.06 -0.00 0.00 0.00 0.65 0.00 0.00 0.58 28 1 -0.10 -0.01 -0.00 0.00 -0.00 -0.36 -0.00 0.00 0.09 29 1 -0.13 -0.03 0.00 -0.00 0.00 0.24 -0.00 0.00 0.03 30 1 0.07 -0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 1 -0.03 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 32 1 -0.03 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 802.7431 817.4205 828.5864 Red. masses -- 2.1274 5.7297 1.2510 Frc consts -- 0.8077 2.2557 0.5060 IR Inten -- 10.4272 3.1182 0.5009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.12 0.07 -0.00 0.00 -0.00 0.00 2 8 0.00 0.00 -0.01 -0.15 -0.17 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.04 0.07 0.01 0.00 -0.00 -0.00 -0.01 4 6 0.00 -0.00 -0.03 0.01 0.26 -0.00 0.00 -0.00 -0.08 5 6 0.00 -0.00 -0.01 0.07 0.30 -0.00 0.00 -0.00 -0.06 6 6 0.00 -0.00 -0.04 -0.16 -0.04 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.01 0.15 -0.25 0.00 -0.00 0.00 0.07 8 6 0.00 -0.00 -0.01 0.08 -0.19 0.00 -0.00 0.00 0.08 9 1 0.00 -0.00 -0.02 -0.09 -0.14 -0.00 0.00 -0.00 -0.54 10 1 -0.00 0.00 0.04 0.35 -0.08 0.00 0.00 -0.00 -0.46 11 6 -0.00 0.00 0.10 -0.08 -0.02 0.00 0.00 -0.00 -0.01 12 6 -0.00 -0.00 -0.20 -0.00 0.05 -0.00 0.00 0.00 0.02 13 6 0.00 0.00 0.14 0.02 0.02 0.00 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.01 0.07 0.01 -0.00 -0.00 -0.00 -0.00 15 7 0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.01 17 6 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.06 -0.00 0.02 0.00 0.00 0.00 -0.01 22 1 -0.00 0.00 -0.07 0.00 0.01 -0.00 0.00 -0.00 0.02 23 1 0.00 0.00 -0.30 -0.03 0.01 -0.00 0.00 -0.00 0.02 24 1 0.00 0.00 -0.27 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.19 -0.03 -0.00 -0.00 0.00 0.00 -0.01 26 1 0.00 -0.00 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.02 27 1 0.00 0.00 0.80 0.12 0.04 -0.00 -0.00 -0.00 -0.13 28 1 -0.00 0.00 0.18 0.39 0.19 0.00 -0.00 0.00 0.35 29 1 -0.00 0.00 0.14 -0.10 0.18 -0.00 -0.00 0.00 0.58 30 1 0.00 -0.00 0.01 -0.25 0.32 -0.00 -0.00 -0.00 0.03 31 1 0.00 0.00 -0.00 0.06 0.05 -0.01 0.00 0.01 -0.00 32 1 -0.00 -0.00 -0.00 0.06 0.05 0.01 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 850.4365 856.3950 931.5573 Red. masses -- 1.7744 1.2559 1.4010 Frc consts -- 0.7561 0.5427 0.7163 IR Inten -- 42.2897 0.3340 2.4072 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 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.14 -0.00 0.00 0.01 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.12 -0.00 0.00 0.01 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.08 0.00 -0.00 -0.01 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.50 -0.00 0.00 0.05 -0.00 -0.00 -0.02 10 1 -0.00 0.00 0.43 -0.00 0.00 0.03 -0.00 0.00 0.01 11 6 0.00 -0.00 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.01 13 6 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 7 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.07 17 6 0.00 0.00 -0.01 0.00 -0.00 0.07 0.00 -0.00 0.09 18 6 0.00 0.00 -0.01 -0.00 -0.00 0.07 -0.00 -0.00 0.02 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.10 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 0.00 -0.03 21 6 -0.00 -0.00 0.01 -0.00 0.00 -0.09 -0.00 -0.00 0.10 22 1 -0.00 0.00 -0.05 0.00 -0.00 0.56 -0.00 0.00 -0.57 23 1 0.00 0.00 -0.01 -0.00 -0.00 0.41 0.00 -0.00 0.19 24 1 0.00 -0.00 0.03 -0.00 0.00 -0.09 0.00 -0.00 0.58 25 1 0.00 -0.00 0.05 -0.00 0.00 -0.50 -0.00 0.00 -0.14 26 1 0.00 -0.00 0.03 -0.00 0.00 -0.46 -0.00 0.00 -0.50 27 1 -0.00 -0.00 -0.01 -0.00 0.00 0.10 0.00 -0.00 -0.02 28 1 -0.00 0.00 0.29 0.00 0.00 0.01 -0.00 0.00 0.00 29 1 -0.00 0.00 0.64 -0.00 0.00 0.02 -0.00 0.00 -0.00 30 1 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 950.0983 967.2918 968.9027 Red. masses -- 1.3014 10.9632 9.8856 Frc consts -- 0.6921 6.0437 5.4678 IR Inten -- 0.1007 5.8067 28.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 2 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 3 6 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.01 0.04 -0.07 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.02 0.01 -0.05 -0.00 -0.00 0.01 0.00 6 6 -0.00 0.00 0.02 -0.07 -0.00 0.00 -0.00 -0.01 -0.00 7 6 0.00 -0.00 -0.12 0.00 0.01 -0.00 0.00 0.01 0.00 8 6 -0.00 0.00 0.11 0.03 0.07 -0.00 0.01 0.01 -0.00 9 1 0.00 -0.00 -0.65 0.05 0.07 -0.00 0.04 0.00 0.00 10 1 -0.00 0.00 0.73 -0.01 0.00 0.00 -0.01 0.00 -0.00 11 6 -0.00 -0.00 -0.01 -0.10 -0.13 -0.00 0.04 -0.11 0.00 12 6 -0.00 0.00 -0.00 -0.27 0.13 0.00 -0.15 -0.39 0.00 13 6 0.00 0.00 -0.00 -0.19 0.16 -0.00 -0.28 0.03 0.00 14 8 0.00 0.00 0.00 -0.13 0.23 -0.00 0.43 0.30 -0.00 15 7 -0.00 -0.00 0.00 0.56 -0.36 0.00 -0.23 0.05 -0.00 16 6 -0.00 -0.00 0.00 -0.17 0.04 0.00 -0.17 0.01 0.00 17 6 -0.00 0.00 -0.00 0.03 0.06 -0.00 0.04 0.05 -0.00 18 6 -0.00 -0.00 0.00 0.11 0.11 0.00 0.13 0.12 0.00 19 6 0.00 -0.00 0.00 -0.03 0.01 0.00 -0.06 -0.00 0.00 20 6 0.00 0.00 -0.00 0.08 -0.16 -0.00 0.06 -0.14 -0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.03 -0.00 0.00 22 1 -0.00 -0.00 0.01 0.03 -0.12 -0.00 0.07 -0.05 -0.00 23 1 0.00 -0.00 0.01 0.22 -0.12 0.00 0.14 -0.12 0.00 24 1 0.00 0.00 -0.02 -0.01 0.05 -0.00 -0.06 -0.03 -0.00 25 1 -0.00 0.00 -0.00 0.19 0.04 -0.00 0.24 0.03 -0.00 26 1 0.00 -0.00 0.01 0.14 0.11 0.00 0.11 0.08 0.00 27 1 -0.00 0.00 0.05 -0.06 0.13 0.00 0.02 -0.42 -0.00 28 1 0.00 -0.00 -0.08 0.10 -0.08 0.00 -0.01 0.00 -0.00 29 1 -0.00 -0.00 0.03 0.06 -0.05 -0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 969.6488 970.0411 972.5598 Red. masses -- 1.3191 1.3469 9.0486 Frc consts -- 0.7307 0.7468 5.0427 IR Inten -- 0.3843 0.1075 28.4837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 4 6 0.00 0.00 0.08 0.00 -0.00 -0.01 0.16 -0.18 -0.00 5 6 0.00 -0.00 -0.14 0.00 -0.00 0.01 0.02 -0.05 0.00 6 6 -0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.22 -0.06 -0.00 7 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.08 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 0.24 -0.00 9 1 0.00 0.00 -0.05 -0.00 0.00 0.01 0.21 0.21 0.00 10 1 -0.00 0.00 0.08 0.00 -0.00 -0.02 0.03 0.12 -0.00 11 6 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.30 -0.12 0.00 12 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.11 0.33 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 0.06 0.00 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.34 -0.08 -0.00 15 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 -0.22 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.02 0.08 -0.03 -0.00 17 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.01 -0.01 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.06 -0.06 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.01 -0.00 20 6 -0.00 0.00 -0.01 -0.00 0.00 -0.10 -0.03 0.08 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.07 0.00 0.05 0.00 22 1 0.00 0.00 -0.02 -0.00 0.00 -0.39 -0.03 0.09 0.00 23 1 -0.00 0.00 0.04 -0.00 -0.00 0.61 -0.11 0.06 -0.00 24 1 -0.00 -0.00 -0.02 0.00 0.00 -0.22 0.01 -0.01 0.00 25 1 -0.00 -0.00 -0.02 -0.00 0.00 -0.39 -0.09 -0.04 0.00 26 1 -0.00 -0.00 0.04 -0.00 -0.00 0.50 -0.02 -0.02 -0.00 27 1 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.33 -0.00 28 1 -0.00 0.00 0.84 0.00 -0.00 -0.06 0.08 -0.08 -0.00 29 1 0.00 -0.00 -0.50 0.00 0.00 0.03 0.21 -0.15 0.00 30 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.02 0.00 31 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 32 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 43 44 45 A A A Frequencies -- 999.7571 1018.2054 1032.4840 Red. masses -- 1.2600 6.1479 2.7865 Frc consts -- 0.7420 3.7554 1.7502 IR Inten -- 0.1373 0.1420 0.0683 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 -0.01 0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.06 -0.19 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.19 -0.00 6 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 7 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.07 -0.19 0.00 8 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.19 -0.00 9 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.41 0.33 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.15 -0.38 0.00 11 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 13 6 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.00 14 8 0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.03 0.01 0.00 15 7 -0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.04 -0.00 16 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.06 -0.11 0.39 0.00 -0.00 0.01 0.00 18 6 -0.00 0.00 -0.09 -0.03 -0.06 -0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.08 0.36 -0.07 -0.00 0.01 -0.00 -0.00 20 6 0.00 0.00 -0.06 -0.01 0.07 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.02 -0.24 -0.31 -0.00 -0.00 -0.01 -0.00 22 1 -0.00 0.00 -0.20 -0.17 -0.40 -0.00 0.00 -0.02 0.00 23 1 0.00 -0.00 0.41 0.03 0.07 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.52 0.37 -0.09 0.00 0.01 -0.00 0.00 25 1 0.00 -0.00 0.59 0.02 -0.09 -0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.40 -0.04 0.43 0.00 -0.01 0.01 0.00 27 1 0.00 -0.00 -0.01 -0.05 -0.01 -0.00 0.07 -0.05 -0.00 28 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.30 0.29 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.21 -0.41 0.00 30 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.00 31 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 46 47 48 A A A Frequencies -- 1056.6356 1076.8829 1079.2254 Red. masses -- 2.4914 5.5397 1.7621 Frc consts -- 1.6389 3.7851 1.2092 IR Inten -- 4.4573 59.0747 4.6260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.26 -0.27 0.00 0.04 -0.05 0.00 2 8 0.00 -0.00 0.00 -0.22 0.27 -0.00 -0.04 0.04 -0.00 3 6 0.00 -0.00 0.00 -0.21 -0.03 -0.00 -0.04 0.01 -0.00 4 6 -0.00 0.00 -0.00 -0.04 0.05 -0.00 0.03 -0.01 0.00 5 6 -0.00 0.00 -0.00 0.04 0.09 -0.00 0.01 -0.02 0.00 6 6 0.01 0.00 -0.00 0.06 0.01 0.00 -0.05 0.00 -0.00 7 6 0.00 -0.00 0.00 0.12 -0.06 0.00 0.02 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.07 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.28 -0.19 0.00 0.03 -0.01 0.00 10 1 -0.02 -0.02 -0.00 0.16 -0.03 0.00 0.16 0.12 -0.00 11 6 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.06 0.03 -0.00 12 6 -0.04 -0.04 0.00 -0.05 0.04 -0.00 0.05 -0.00 -0.00 13 6 0.01 -0.03 0.00 0.03 -0.01 -0.00 -0.08 0.05 0.00 14 8 -0.01 0.08 -0.00 0.03 0.04 -0.00 0.01 -0.11 0.00 15 7 0.01 -0.02 0.00 -0.04 -0.07 0.00 0.02 0.07 -0.00 16 6 0.05 -0.01 -0.00 0.03 -0.01 -0.00 -0.09 0.02 0.00 17 6 0.07 0.04 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.00 18 6 -0.07 -0.19 -0.00 -0.01 0.00 0.00 0.03 -0.01 -0.00 19 6 -0.15 0.03 0.00 0.02 -0.00 -0.00 -0.04 0.00 0.00 20 6 0.00 0.21 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 21 6 0.05 -0.06 -0.00 -0.00 0.02 0.00 0.01 -0.03 -0.00 22 1 0.28 -0.26 -0.00 -0.08 0.08 0.00 0.18 -0.18 -0.00 23 1 0.36 0.34 0.00 -0.06 -0.02 0.00 0.16 0.05 0.00 24 1 -0.17 0.02 0.00 0.02 0.01 0.00 -0.05 -0.02 -0.00 25 1 0.21 -0.44 -0.00 -0.06 0.05 0.00 0.16 -0.13 -0.00 26 1 0.37 0.14 0.00 -0.04 -0.03 -0.00 0.14 0.08 0.00 27 1 -0.23 -0.03 0.00 -0.45 0.06 0.00 0.83 -0.03 -0.00 28 1 0.00 0.00 -0.00 0.07 0.09 -0.00 0.04 -0.04 0.00 29 1 -0.02 -0.01 0.00 0.06 0.14 -0.00 0.13 0.07 -0.00 30 1 -0.00 0.00 -0.00 0.20 -0.18 0.00 0.02 -0.02 0.00 31 1 -0.00 0.00 0.00 0.19 -0.20 -0.02 0.04 -0.04 -0.01 32 1 -0.00 0.00 -0.00 0.19 -0.20 0.02 0.04 -0.04 0.01 49 50 51 A A A Frequencies -- 1111.7152 1128.8074 1150.0016 Red. masses -- 1.8201 3.2665 1.3540 Frc consts -- 1.3254 2.4523 1.0550 IR Inten -- 5.6324 1.8352 6.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.01 0.03 -0.00 0.02 0.02 -0.00 2 8 0.01 -0.01 0.00 0.03 -0.02 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.01 -0.00 -0.09 0.04 -0.00 -0.06 0.01 -0.00 5 6 0.00 0.02 -0.00 0.01 0.06 -0.00 0.05 0.05 -0.00 6 6 0.05 0.00 0.00 0.20 0.01 0.00 -0.03 -0.06 0.00 7 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.07 0.01 -0.00 8 6 -0.01 -0.01 0.00 -0.03 -0.03 0.00 0.06 0.06 -0.00 9 1 -0.02 -0.00 -0.00 -0.04 -0.03 0.00 0.61 -0.13 0.00 10 1 -0.06 -0.06 0.00 -0.26 -0.24 0.00 -0.37 -0.23 0.00 11 6 0.03 -0.02 0.00 0.11 -0.06 0.00 -0.01 0.01 -0.00 12 6 -0.01 0.03 -0.00 -0.03 0.18 -0.00 0.02 -0.02 0.00 13 6 -0.02 0.07 -0.00 -0.05 0.11 -0.00 -0.00 -0.01 0.00 14 8 0.03 -0.07 0.00 0.05 -0.14 0.00 -0.01 -0.00 0.00 15 7 -0.03 -0.00 0.00 -0.07 -0.06 0.00 0.02 0.04 -0.00 16 6 -0.04 0.07 0.00 -0.14 -0.01 0.00 0.00 0.00 0.00 17 6 0.09 -0.06 -0.00 -0.05 0.05 0.00 0.00 -0.00 -0.00 18 6 -0.05 -0.05 -0.00 0.08 0.04 0.00 -0.00 -0.00 0.00 19 6 0.00 0.09 0.00 -0.05 -0.05 -0.00 0.00 0.00 0.00 20 6 0.06 -0.08 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 21 6 -0.11 -0.04 -0.00 0.06 -0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.34 0.15 0.00 0.36 -0.26 -0.00 0.00 -0.00 0.00 23 1 0.35 0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 -0.00 24 1 0.10 0.57 0.00 -0.10 -0.33 -0.00 0.00 0.01 0.00 25 1 -0.19 0.06 0.00 0.30 -0.15 -0.00 -0.00 0.00 0.00 26 1 0.51 0.08 0.00 -0.11 0.04 0.00 0.00 -0.00 0.00 27 1 -0.10 0.04 -0.00 -0.22 0.20 0.00 0.08 -0.03 -0.00 28 1 -0.05 0.04 -0.00 -0.17 0.14 -0.00 0.45 -0.08 0.00 29 1 -0.07 -0.03 0.00 -0.28 -0.11 0.00 -0.32 -0.21 0.00 30 1 0.00 -0.00 -0.00 0.02 -0.03 0.00 0.08 -0.09 0.00 31 1 -0.01 0.01 0.00 -0.05 0.02 0.01 -0.07 0.01 0.01 32 1 -0.01 0.01 -0.00 -0.05 0.02 -0.01 -0.07 0.01 -0.01 52 53 54 A A A Frequencies -- 1184.5520 1195.2924 1212.9712 Red. masses -- 1.2700 1.0994 1.1686 Frc consts -- 1.0499 0.9254 1.0130 IR Inten -- 0.7450 0.0960 84.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 -0.00 0.00 0.00 0.04 0.01 -0.00 2 8 0.00 0.00 0.06 0.00 -0.00 -0.00 -0.04 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.02 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.05 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.00 9 1 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.46 0.16 -0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.31 0.29 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 17 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.06 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 0.14 -0.12 -0.00 0.03 -0.03 -0.00 23 1 -0.00 0.00 0.00 -0.47 -0.16 -0.00 -0.03 -0.01 -0.00 24 1 0.00 0.00 -0.00 0.13 0.65 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 0.37 -0.32 -0.00 -0.02 0.02 0.00 26 1 -0.00 -0.00 -0.00 -0.17 -0.06 -0.00 0.04 0.01 0.00 27 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 28 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.51 -0.18 0.00 29 1 0.00 0.00 0.02 0.00 0.00 -0.00 -0.38 -0.30 0.00 30 1 -0.00 0.00 0.27 0.00 -0.00 -0.00 0.09 -0.09 0.00 31 1 0.42 -0.50 0.18 -0.00 0.00 0.00 -0.10 0.01 0.02 32 1 -0.42 0.50 0.18 -0.00 0.00 -0.00 -0.10 0.01 -0.02 55 56 57 A A A Frequencies -- 1217.7258 1218.3050 1255.7618 Red. masses -- 1.1419 1.3835 2.1973 Frc consts -- 0.9976 1.2099 2.0415 IR Inten -- 2.2468 12.8828 0.9867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.08 -0.11 0.00 -0.01 0.00 0.00 2 8 0.00 0.01 -0.00 0.01 0.06 -0.00 0.01 -0.00 0.00 3 6 0.01 0.00 -0.00 0.07 0.04 -0.00 -0.01 0.01 -0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.06 0.02 -0.00 5 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.05 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 -0.00 0.17 0.04 0.00 7 6 -0.00 -0.00 0.00 -0.03 0.01 -0.00 0.01 -0.00 0.00 8 6 0.00 -0.00 0.00 0.02 0.00 0.00 -0.03 -0.04 0.00 9 1 0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.12 -0.01 -0.00 10 1 -0.03 -0.03 0.00 -0.05 -0.00 -0.00 -0.16 -0.15 0.00 11 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.06 -0.00 -0.00 12 6 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.14 0.03 0.00 13 6 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.06 -0.05 0.00 14 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.00 15 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.00 16 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 -0.00 17 6 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.04 0.01 0.00 18 6 -0.04 0.03 0.00 0.01 -0.00 -0.00 -0.05 -0.02 -0.00 19 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 20 6 -0.05 -0.02 -0.00 0.01 -0.00 -0.00 -0.02 0.04 0.00 21 6 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.38 -0.32 -0.00 -0.02 0.02 0.00 -0.19 0.19 0.00 23 1 -0.46 -0.15 -0.00 0.05 0.01 0.00 -0.13 0.00 -0.00 24 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.05 0.00 25 1 -0.37 0.32 0.00 0.05 -0.04 -0.00 -0.13 0.05 0.00 26 1 0.48 0.16 0.00 -0.05 -0.01 -0.00 -0.08 -0.04 -0.00 27 1 -0.00 0.01 0.00 -0.05 0.00 0.00 0.80 -0.01 -0.00 28 1 -0.04 0.01 -0.00 0.09 -0.05 0.00 -0.08 0.05 -0.00 29 1 0.00 0.00 -0.00 -0.23 -0.22 0.00 -0.22 -0.11 0.00 30 1 -0.04 0.05 -0.00 -0.45 0.56 -0.00 -0.02 0.03 -0.00 31 1 0.04 -0.00 -0.01 0.39 -0.04 -0.08 0.02 -0.00 -0.00 32 1 0.04 -0.00 0.01 0.39 -0.04 0.08 0.02 -0.00 0.00 58 59 60 A A A Frequencies -- 1298.1955 1305.8349 1339.2321 Red. masses -- 4.4939 4.3397 1.9461 Frc consts -- 4.4623 4.3600 2.0565 IR Inten -- 15.0890 316.4989 6.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.12 -0.06 0.00 0.02 -0.01 0.00 2 8 -0.03 -0.00 -0.00 -0.25 0.00 -0.00 -0.04 0.01 -0.00 3 6 0.04 0.00 0.00 0.35 -0.03 0.00 0.04 0.00 0.00 4 6 0.02 0.00 0.00 0.12 0.12 -0.00 -0.03 -0.04 0.00 5 6 -0.02 -0.00 -0.00 -0.12 -0.05 0.00 0.01 -0.05 0.00 6 6 -0.04 -0.03 0.00 0.01 -0.11 0.00 -0.01 0.19 -0.00 7 6 -0.01 0.01 -0.00 -0.04 0.10 -0.00 -0.00 -0.02 0.00 8 6 0.02 0.01 -0.00 0.03 0.03 -0.00 0.07 -0.05 0.00 9 1 0.02 0.02 -0.00 -0.11 0.09 -0.00 -0.35 0.10 -0.00 10 1 0.06 0.08 -0.00 -0.39 -0.18 0.00 -0.50 -0.44 0.00 11 6 0.04 -0.12 0.00 -0.01 -0.01 -0.00 -0.04 0.07 -0.00 12 6 -0.13 -0.13 0.00 0.00 0.02 -0.00 0.03 -0.02 0.00 13 6 -0.10 0.34 -0.00 0.01 -0.04 0.00 0.01 0.01 -0.00 14 8 0.01 -0.12 0.00 -0.00 0.02 -0.00 0.02 -0.00 -0.00 15 7 0.06 0.11 -0.00 0.01 0.01 0.00 -0.03 -0.06 0.00 16 6 0.24 0.12 0.00 -0.02 -0.03 -0.00 0.00 0.09 0.00 17 6 0.01 -0.04 -0.00 0.00 0.01 0.00 -0.03 -0.02 -0.00 18 6 -0.03 -0.07 -0.00 -0.00 0.01 0.00 0.03 -0.03 -0.00 19 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 20 6 -0.07 0.03 0.00 0.01 0.00 0.00 -0.04 -0.02 -0.00 21 6 0.06 -0.08 -0.00 -0.01 0.01 0.00 0.02 -0.03 -0.00 22 1 0.17 -0.17 -0.00 -0.04 0.04 0.00 0.11 -0.11 -0.00 23 1 -0.09 0.02 0.00 -0.00 -0.00 -0.00 0.12 0.03 0.00 24 1 -0.02 -0.09 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 25 1 -0.33 0.18 0.00 0.04 -0.03 -0.00 -0.08 0.06 0.00 26 1 -0.57 -0.24 -0.00 0.07 0.03 0.00 -0.09 -0.04 -0.00 27 1 -0.21 -0.13 0.00 0.10 0.02 -0.00 -0.02 -0.03 -0.00 28 1 -0.10 0.02 -0.00 -0.50 0.07 -0.00 0.38 -0.18 0.00 29 1 0.02 0.00 0.00 -0.18 -0.15 0.00 0.24 0.19 -0.00 30 1 0.01 -0.01 0.00 0.04 0.04 0.00 0.03 -0.04 0.00 31 1 -0.04 0.00 0.00 -0.29 0.03 -0.00 -0.04 0.01 -0.00 32 1 -0.04 0.00 -0.00 -0.29 0.03 0.00 -0.04 0.01 0.00 61 62 63 A A A Frequencies -- 1353.1779 1356.4620 1373.8942 Red. masses -- 2.4410 5.5325 1.6386 Frc consts -- 2.6335 5.9977 1.8224 IR Inten -- 15.0677 29.1808 2.5292 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 2 8 -0.04 -0.04 0.00 0.06 0.02 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.23 -0.00 -0.03 -0.19 0.00 0.00 0.00 -0.00 4 6 -0.01 -0.04 0.00 0.04 0.09 -0.00 -0.00 -0.01 0.00 5 6 0.11 -0.07 0.00 -0.08 0.08 -0.00 0.00 -0.00 0.00 6 6 0.00 0.07 -0.00 0.10 -0.19 0.00 -0.01 0.01 -0.00 7 6 -0.08 -0.08 0.00 0.09 0.09 -0.00 -0.00 -0.00 0.00 8 6 0.03 -0.05 0.00 -0.12 0.05 -0.00 0.01 -0.00 0.00 9 1 0.35 -0.16 0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 10 1 0.29 0.23 -0.00 0.07 0.07 -0.00 -0.01 -0.01 0.00 11 6 -0.02 0.04 -0.00 -0.06 0.04 -0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.01 0.00 13 6 0.03 -0.05 -0.00 0.04 -0.16 0.00 -0.02 0.04 0.00 14 8 0.01 0.02 -0.00 0.02 0.06 -0.00 -0.00 -0.01 0.00 15 7 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.01 0.01 -0.00 16 6 -0.01 0.10 0.00 0.00 0.29 0.00 0.02 -0.02 -0.00 17 6 -0.05 -0.02 -0.00 -0.14 -0.07 -0.00 -0.12 -0.02 -0.00 18 6 0.05 -0.04 -0.00 0.15 -0.13 -0.00 0.03 -0.02 -0.00 19 6 0.01 0.04 0.00 0.03 0.14 0.00 0.02 0.13 0.00 20 6 -0.05 -0.03 -0.00 -0.17 -0.09 -0.00 -0.04 0.00 0.00 21 6 0.02 -0.03 -0.00 0.08 -0.09 -0.00 0.11 -0.08 -0.00 22 1 0.10 -0.09 -0.00 0.24 -0.23 -0.00 -0.43 0.39 0.00 23 1 0.16 0.04 0.00 0.46 0.11 0.00 -0.30 -0.08 -0.00 24 1 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.07 -0.37 -0.00 25 1 -0.07 0.07 0.00 -0.25 0.22 0.00 0.21 -0.17 -0.00 26 1 -0.05 -0.03 -0.00 -0.18 -0.08 -0.00 0.50 0.19 0.00 27 1 0.01 0.00 -0.00 0.21 0.03 -0.00 -0.01 -0.01 -0.00 28 1 -0.46 0.12 -0.00 -0.03 0.07 -0.00 0.02 -0.01 0.00 29 1 -0.37 -0.35 0.00 -0.06 0.02 -0.00 0.02 0.02 -0.00 30 1 0.08 -0.05 0.00 -0.09 0.08 -0.00 0.00 -0.00 0.00 31 1 -0.13 0.00 0.03 0.12 -0.01 -0.02 -0.00 0.00 -0.00 32 1 -0.13 0.00 -0.03 0.12 -0.01 0.02 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1439.3767 1469.7057 1497.6926 Red. masses -- 4.1065 3.1941 2.1979 Frc consts -- 5.0127 4.0650 2.9047 IR Inten -- 79.3520 140.3312 54.9909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.03 -0.02 0.00 -0.05 0.03 -0.00 2 8 0.03 -0.03 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.00 3 6 -0.04 0.03 -0.00 0.04 0.07 -0.00 0.01 -0.04 0.00 4 6 0.17 0.08 -0.00 0.08 -0.05 0.00 -0.02 0.02 -0.00 5 6 -0.11 -0.05 0.00 -0.15 0.01 -0.00 0.05 -0.00 0.00 6 6 0.05 0.04 -0.00 -0.09 0.06 -0.00 -0.01 -0.05 0.00 7 6 0.16 0.01 0.00 0.03 -0.06 0.00 -0.05 0.01 -0.00 8 6 -0.22 -0.01 -0.00 -0.10 0.03 -0.00 0.06 0.01 0.00 9 1 0.35 -0.23 0.00 0.38 -0.15 0.00 -0.11 0.08 -0.00 10 1 -0.07 -0.20 0.00 0.11 -0.01 0.00 0.01 0.07 -0.00 11 6 -0.13 0.23 -0.00 0.28 0.01 0.00 -0.01 0.10 -0.00 12 6 0.11 -0.11 0.00 -0.06 0.10 -0.00 0.08 -0.02 -0.00 13 6 -0.05 0.13 -0.00 -0.11 -0.06 0.00 -0.09 0.05 0.00 14 8 0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 15 7 -0.01 -0.15 0.00 -0.05 -0.04 0.00 0.00 -0.06 0.00 16 6 0.03 -0.01 0.00 0.02 -0.04 -0.00 -0.01 -0.11 -0.00 17 6 0.03 -0.01 -0.00 0.00 0.04 0.00 -0.02 0.07 0.00 18 6 -0.05 0.02 0.00 0.06 -0.05 -0.00 0.11 -0.05 -0.00 19 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.03 -0.08 -0.00 20 6 0.05 0.02 0.00 -0.06 0.02 0.00 -0.09 0.04 0.00 21 6 -0.01 -0.02 -0.00 0.06 -0.01 -0.00 0.09 -0.00 -0.00 22 1 -0.05 0.01 0.00 -0.09 0.13 0.00 -0.15 0.22 0.00 23 1 -0.18 -0.06 -0.00 0.08 0.08 0.00 0.13 0.13 0.00 24 1 -0.03 -0.12 -0.00 0.03 0.22 0.00 0.06 0.43 0.00 25 1 0.06 -0.07 -0.00 -0.22 0.20 0.00 -0.29 0.30 0.00 26 1 -0.02 -0.02 0.00 -0.08 0.02 0.00 -0.02 0.09 0.00 27 1 -0.24 -0.11 0.00 0.24 0.11 -0.00 -0.13 -0.01 0.00 28 1 0.09 -0.13 0.00 0.44 -0.20 0.00 -0.17 0.08 -0.00 29 1 -0.41 -0.41 0.00 0.16 -0.00 0.00 -0.05 0.00 -0.00 30 1 -0.02 0.06 -0.00 -0.09 0.19 -0.00 0.16 -0.33 0.00 31 1 -0.03 -0.04 0.04 -0.18 0.08 -0.04 0.29 -0.11 0.07 32 1 -0.03 -0.04 -0.04 -0.18 0.08 0.04 0.29 -0.11 -0.07 67 68 69 A A A Frequencies -- 1501.0007 1505.4379 1521.3994 Red. masses -- 2.2933 1.8593 1.0479 Frc consts -- 3.0441 2.4828 1.4291 IR Inten -- 2.3384 8.4453 5.6544 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.00 0.07 -0.05 0.00 0.00 0.00 -0.06 2 8 0.02 0.01 -0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 3 6 0.03 -0.07 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.10 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.07 0.05 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 6 6 0.02 -0.07 0.00 0.04 0.02 -0.00 0.00 -0.00 -0.00 7 6 -0.09 -0.03 -0.00 0.05 0.02 0.00 -0.00 0.00 0.00 8 6 0.04 0.05 -0.00 -0.03 -0.02 0.00 0.00 -0.00 0.00 9 1 -0.01 0.08 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 10 1 0.19 0.22 -0.00 -0.05 -0.07 0.00 0.00 0.00 -0.00 11 6 0.02 0.17 -0.00 -0.11 -0.07 0.00 -0.00 0.00 -0.00 12 6 0.06 -0.01 -0.00 0.02 -0.03 0.00 0.00 -0.00 0.00 13 6 -0.09 0.01 0.00 0.05 0.05 -0.00 -0.00 0.00 0.00 14 8 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 15 7 -0.02 -0.11 0.00 0.03 0.06 -0.00 0.00 -0.00 0.00 16 6 0.02 0.03 0.00 -0.02 -0.08 -0.00 -0.00 -0.00 -0.00 17 6 0.05 0.00 -0.00 -0.06 0.03 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.00 0.07 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.03 0.00 -0.00 -0.07 -0.00 -0.00 -0.00 -0.00 20 6 0.05 0.01 0.00 -0.08 0.01 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.03 -0.00 0.05 0.03 0.00 0.00 -0.00 -0.00 22 1 -0.06 0.01 0.00 0.00 0.08 0.00 -0.00 0.00 -0.00 23 1 -0.18 -0.06 -0.00 0.23 0.12 0.00 -0.00 0.00 -0.00 24 1 -0.04 -0.13 -0.00 0.07 0.31 0.00 -0.00 0.00 0.00 25 1 -0.03 -0.02 -0.00 -0.07 0.14 0.00 -0.00 0.00 0.00 26 1 -0.14 -0.07 -0.00 0.15 0.11 0.00 -0.00 -0.00 -0.00 27 1 -0.03 -0.01 -0.00 -0.12 -0.03 0.00 -0.00 -0.00 -0.00 28 1 -0.09 0.11 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.21 0.24 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 30 1 -0.20 0.40 -0.00 -0.23 0.48 -0.00 -0.00 0.00 0.72 31 1 -0.33 0.24 -0.17 -0.40 0.15 -0.09 -0.47 -0.09 0.07 32 1 -0.33 0.24 0.17 -0.40 0.15 0.09 0.47 0.09 0.07 70 71 72 A A A Frequencies -- 1534.2829 1545.6223 1579.9139 Red. masses -- 1.0751 2.3373 2.9892 Frc consts -- 1.4911 3.2898 4.3962 IR Inten -- 62.0681 54.1486 67.6683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.00 -0.00 0.02 0.00 -0.02 0.02 -0.00 2 8 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.05 0.00 -0.00 3 6 0.01 0.01 -0.00 0.04 -0.03 0.00 0.18 0.03 0.00 4 6 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.09 -0.11 0.00 5 6 -0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.09 0.07 -0.00 6 6 0.01 0.01 -0.00 0.01 -0.01 0.00 0.19 0.04 0.00 7 6 0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.06 -0.10 0.00 8 6 -0.02 0.00 -0.00 -0.01 0.03 -0.00 -0.12 0.07 -0.00 9 1 0.04 -0.02 0.00 0.07 0.01 0.00 0.38 -0.09 0.00 10 1 0.02 0.00 0.00 0.12 0.10 -0.00 0.35 0.23 -0.00 11 6 -0.01 -0.00 -0.00 0.05 0.09 -0.00 -0.14 -0.03 -0.00 12 6 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.00 -0.04 0.00 13 6 0.01 0.01 -0.00 -0.00 0.06 -0.00 0.08 0.03 -0.00 14 8 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 15 7 0.00 0.00 -0.00 -0.02 -0.06 0.00 0.01 0.02 -0.00 16 6 0.01 -0.01 -0.00 0.12 -0.04 -0.00 -0.05 0.01 0.00 17 6 -0.01 -0.01 -0.00 -0.10 -0.07 -0.00 -0.00 0.01 0.00 18 6 -0.00 0.01 0.00 -0.07 0.12 0.00 0.03 -0.02 -0.00 19 6 0.01 -0.01 -0.00 0.09 -0.04 -0.00 -0.03 -0.02 -0.00 20 6 -0.02 -0.01 -0.00 -0.13 -0.06 -0.00 0.04 0.02 0.00 21 6 -0.00 0.01 0.00 -0.03 0.10 0.00 0.01 -0.02 -0.00 22 1 0.04 -0.02 -0.00 0.33 -0.20 -0.00 -0.08 0.05 0.00 23 1 0.06 0.02 0.00 0.45 0.12 0.00 -0.09 -0.02 -0.00 24 1 0.02 0.02 0.00 0.13 0.05 0.00 -0.02 0.05 0.00 25 1 0.04 -0.02 -0.00 0.34 -0.22 -0.00 -0.07 0.07 0.00 26 1 0.06 0.02 0.00 0.45 0.11 0.00 -0.05 0.00 0.00 27 1 0.00 -0.01 0.00 0.07 -0.04 0.00 -0.07 -0.05 0.00 28 1 0.01 -0.01 0.00 0.03 0.01 -0.00 0.39 -0.08 0.00 29 1 -0.02 -0.02 -0.00 0.09 0.08 -0.00 0.36 0.26 -0.00 30 1 0.14 -0.31 0.00 -0.01 0.02 -0.00 0.06 -0.13 -0.00 31 1 0.16 0.51 -0.38 0.02 -0.14 0.10 0.12 -0.13 0.09 32 1 0.16 0.51 0.38 0.02 -0.14 -0.10 0.12 -0.13 -0.09 73 74 75 A A A Frequencies -- 1620.3379 1633.7426 1650.4556 Red. masses -- 6.3593 5.8203 6.8683 Frc consts -- 9.8372 9.1529 11.0232 IR Inten -- 30.5142 21.7270 54.6473 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 0.03 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 3 6 0.02 -0.28 0.00 0.04 -0.21 0.00 -0.02 0.12 -0.00 4 6 0.05 0.18 -0.00 0.03 0.13 -0.00 -0.03 -0.08 0.00 5 6 0.11 -0.13 0.00 0.07 -0.11 0.00 -0.01 0.07 -0.00 6 6 -0.08 0.20 -0.00 -0.00 0.22 -0.00 -0.02 -0.16 0.00 7 6 -0.06 -0.15 0.00 -0.06 -0.15 0.00 0.05 0.10 -0.00 8 6 -0.05 0.14 -0.00 -0.07 0.12 -0.00 0.03 -0.07 0.00 9 1 0.13 0.09 -0.00 0.16 0.05 0.00 -0.09 -0.03 0.00 10 1 0.21 0.08 0.00 0.24 0.09 0.00 -0.16 -0.06 -0.00 11 6 0.11 0.07 -0.00 -0.05 -0.11 0.00 0.08 0.17 -0.00 12 6 -0.22 -0.08 0.00 0.10 0.04 -0.00 -0.21 -0.13 0.00 13 6 0.29 0.08 -0.00 -0.10 -0.02 0.00 0.29 0.15 -0.00 14 8 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.00 15 7 -0.04 -0.04 0.00 0.02 0.05 -0.00 -0.03 -0.07 0.00 16 6 -0.09 0.08 0.00 -0.01 -0.20 -0.00 -0.09 -0.23 -0.00 17 6 -0.09 -0.03 -0.00 0.14 0.11 0.00 -0.01 0.13 0.00 18 6 0.08 0.02 0.00 -0.03 -0.14 -0.00 0.13 -0.20 -0.00 19 6 -0.08 -0.13 -0.00 0.08 0.27 0.00 -0.02 0.24 0.00 20 6 0.12 0.09 0.00 -0.12 -0.15 -0.00 0.04 -0.11 -0.00 21 6 0.00 -0.07 -0.00 -0.03 0.14 0.00 -0.12 0.17 0.00 22 1 -0.19 0.09 0.00 0.24 -0.08 -0.00 0.21 -0.11 -0.00 23 1 -0.21 -0.01 -0.00 0.23 -0.05 -0.00 0.02 -0.13 -0.00 24 1 -0.02 0.24 0.00 -0.05 -0.41 -0.00 -0.13 -0.29 -0.00 25 1 -0.04 0.14 0.00 -0.13 -0.07 -0.00 -0.28 0.14 0.00 26 1 0.09 0.04 0.00 -0.25 -0.02 0.00 -0.13 0.10 0.00 27 1 0.30 -0.13 -0.00 -0.19 0.07 0.00 0.26 -0.19 0.00 28 1 -0.28 -0.01 -0.00 -0.14 -0.05 0.00 0.03 0.06 -0.00 29 1 -0.27 -0.06 -0.00 -0.18 -0.03 -0.00 0.12 0.04 -0.00 30 1 -0.05 0.07 -0.00 -0.03 0.03 -0.00 0.02 -0.02 0.00 31 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 32 1 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1667.1369 1674.4994 3028.2219 Red. masses -- 5.6167 5.6913 1.0345 Frc consts -- 9.1976 9.4022 5.5895 IR Inten -- 7.1551 114.0603 66.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.05 -0.00 2 8 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 0.02 -0.00 -0.19 0.00 -0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.00 0.24 0.09 -0.00 0.00 -0.00 0.00 5 6 0.03 0.01 0.00 -0.30 0.04 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.04 0.00 0.21 0.00 0.00 -0.00 0.00 -0.00 7 6 0.04 0.03 -0.00 -0.27 -0.11 0.00 0.00 0.00 -0.00 8 6 -0.03 -0.01 -0.00 0.30 -0.03 0.00 -0.00 -0.00 -0.00 9 1 0.02 -0.03 0.00 -0.30 0.19 -0.00 0.00 0.00 -0.00 10 1 -0.05 -0.04 0.00 0.22 0.31 -0.00 0.00 -0.00 0.00 11 6 0.03 0.06 -0.00 -0.04 0.02 -0.00 0.00 -0.00 0.00 12 6 -0.08 -0.04 0.00 -0.03 -0.02 0.00 -0.00 0.00 -0.00 13 6 0.15 0.04 -0.00 0.05 0.02 -0.00 0.00 -0.00 -0.00 14 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 7 -0.02 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 16 6 -0.25 0.02 0.00 -0.04 -0.01 0.00 0.00 -0.00 -0.00 17 6 0.29 0.04 0.00 0.03 0.01 0.00 -0.00 0.00 -0.00 18 6 -0.23 0.10 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.12 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 20 6 -0.26 -0.02 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 21 6 0.26 -0.12 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 22 1 -0.25 0.33 0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 23 1 0.27 0.17 0.00 0.03 0.01 0.00 0.00 -0.00 -0.00 24 1 0.13 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 25 1 0.15 -0.24 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 26 1 -0.37 -0.20 -0.00 -0.05 -0.02 -0.00 0.00 0.00 0.00 27 1 0.11 -0.07 -0.00 0.02 -0.03 0.00 0.00 -0.00 0.00 28 1 -0.03 0.03 -0.00 0.36 -0.18 0.00 -0.00 -0.00 0.00 29 1 0.04 0.04 -0.00 -0.18 -0.27 0.00 -0.02 0.02 -0.00 30 1 0.00 -0.01 0.00 -0.02 0.07 -0.00 0.26 0.15 0.00 31 1 0.01 -0.01 0.01 -0.08 0.07 -0.06 -0.05 -0.37 -0.56 32 1 0.01 -0.01 -0.01 -0.08 0.07 0.06 -0.05 -0.37 0.56 79 80 81 A A A Frequencies -- 3088.4916 3159.3635 3185.7074 Red. masses -- 1.1069 1.1001 1.0851 Frc consts -- 6.2208 6.4694 6.4886 IR Inten -- 41.5568 29.0340 1.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.07 -0.06 -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 1 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 7 -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 -0.01 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.22 -0.26 -0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.19 0.56 0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.57 -0.11 -0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.28 -0.32 -0.00 26 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.09 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -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 0.02 -0.02 0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.02 0.84 0.46 0.00 0.00 0.00 0.00 31 1 0.07 0.41 0.57 0.01 0.10 0.17 -0.00 -0.00 -0.00 32 1 -0.07 -0.41 0.57 0.01 0.10 -0.17 -0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3194.2286 3197.5080 3203.7248 Red. masses -- 1.0884 1.0875 1.0925 Frc consts -- 6.5427 6.5511 6.6067 IR Inten -- 5.5784 14.0678 29.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.05 -0.06 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.14 -0.39 0.00 0.00 0.00 -0.00 10 1 0.00 -0.01 0.00 -0.58 0.69 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 7 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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 18 6 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 19 6 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.00 20 6 0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 21 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.00 22 1 -0.33 -0.39 -0.00 -0.00 -0.00 -0.00 0.42 0.48 0.00 23 1 -0.14 0.44 0.00 -0.00 0.01 0.00 -0.09 0.24 0.00 24 1 -0.27 0.05 0.00 -0.00 0.00 0.00 0.48 -0.10 -0.00 25 1 0.42 0.49 0.00 0.00 0.00 0.00 0.32 0.38 0.00 26 1 0.05 -0.15 -0.00 0.00 -0.00 -0.00 0.05 -0.16 -0.00 27 1 0.00 0.02 -0.00 -0.00 -0.04 0.00 -0.00 -0.02 0.00 28 1 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 3212.5763 3215.6859 3218.4510 Red. masses -- 1.0967 1.0881 1.0938 Frc consts -- 6.6685 6.6290 6.6754 IR Inten -- 24.1553 5.4719 8.4092 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 -0.03 0.04 -0.00 0.01 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.02 -0.07 0.00 0.00 0.01 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.07 0.00 9 1 -0.00 -0.00 0.00 0.05 0.15 -0.00 0.30 0.84 -0.00 10 1 0.00 -0.00 0.00 -0.07 0.09 -0.00 -0.26 0.30 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 7 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 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.30 0.34 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.19 0.56 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 24 1 -0.56 0.11 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 25 1 -0.17 -0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.06 0.19 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 28 1 -0.00 -0.01 0.00 0.26 0.76 -0.00 -0.04 -0.13 0.00 29 1 -0.00 0.01 -0.00 0.36 -0.43 0.00 -0.09 0.11 -0.00 30 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3226.9520 3230.7467 3294.5231 Red. masses -- 1.0935 1.0934 1.0971 Frc consts -- 6.7090 6.7239 7.0159 IR Inten -- 3.7294 9.9960 1.2152 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 0.05 -0.05 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.02 -0.05 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.03 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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.09 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 7 -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 0.03 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.02 0.03 0.00 23 1 0.02 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 0.19 0.22 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.31 0.89 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 0.04 0.99 -0.00 28 1 -0.00 -0.00 0.00 0.19 0.54 -0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 -0.52 0.62 -0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 31 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 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 Molecular mass: 251.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1018.065920 14251.750238 15258.288534 X 0.999987 -0.005140 0.000001 Y 0.005140 0.999987 -0.000003 Z -0.000001 0.000003 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) 0.08508 0.00608 0.00568 Rotational constants (GHZ): 1.77272 0.12663 0.11828 Zero-point vibrational energy 664726.6 (Joules/Mol) 158.87347 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.98 30.87 74.00 86.36 120.00 (Kelvin) 169.72 223.16 279.40 297.49 355.42 393.17 431.06 539.82 574.49 575.61 590.77 605.69 717.74 720.71 744.98 777.79 894.50 911.00 937.95 964.41 1005.40 1013.53 1015.51 1064.49 1118.18 1154.97 1176.09 1192.15 1223.59 1232.16 1340.30 1366.98 1391.72 1394.03 1395.11 1395.67 1399.30 1438.43 1464.97 1485.51 1520.26 1549.39 1552.76 1599.51 1624.10 1654.60 1704.31 1719.76 1745.20 1752.04 1752.87 1806.76 1867.81 1878.81 1926.86 1946.92 1951.65 1976.73 2070.94 2114.58 2154.85 2159.61 2165.99 2188.95 2207.49 2223.81 2273.14 2331.30 2350.59 2374.64 2398.64 2409.23 4356.94 4443.65 4545.62 4583.52 4595.78 4600.50 4609.45 4622.18 4626.65 4630.63 4642.86 4648.32 4740.08 Zero-point correction= 0.253181 (Hartree/Particle) Thermal correction to Energy= 0.268647 Thermal correction to Enthalpy= 0.269592 Thermal correction to Gibbs Free Energy= 0.206915 Sum of electronic and zero-point Energies= -822.430289 Sum of electronic and thermal Energies= -822.414823 Sum of electronic and thermal Enthalpies= -822.413879 Sum of electronic and thermal Free Energies= -822.476555 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 168.579 59.963 131.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.462 Rotational 0.889 2.981 33.759 Vibrational 166.801 54.002 55.692 Vibration 1 0.593 1.987 8.374 Vibration 2 0.593 1.985 6.495 Vibration 3 0.596 1.977 4.762 Vibration 4 0.597 1.973 4.456 Vibration 5 0.600 1.961 3.809 Vibration 6 0.608 1.934 3.133 Vibration 7 0.620 1.897 2.609 Vibration 8 0.635 1.848 2.187 Vibration 9 0.641 1.830 2.072 Vibration 10 0.661 1.768 1.752 Vibration 11 0.676 1.723 1.575 Vibration 12 0.692 1.674 1.419 Vibration 13 0.746 1.523 1.058 Vibration 14 0.765 1.472 0.965 Vibration 15 0.766 1.470 0.962 Vibration 16 0.775 1.447 0.924 Vibration 17 0.783 1.425 0.889 Vibration 18 0.854 1.253 0.661 Vibration 19 0.856 1.248 0.656 Vibration 20 0.873 1.211 0.615 Vibration 21 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.669335D-95 -95.174356 -219.147054 Total V=0 0.190858D+22 21.280711 49.000647 Vib (Bot) 0.803551-110 -110.094987 -253.503075 Vib (Bot) 1 0.248756D+02 1.395774 3.213887 Vib (Bot) 2 0.965462D+01 0.984735 2.267437 Vib (Bot) 3 0.401888D+01 0.604105 1.391004 Vib (Bot) 4 0.344045D+01 0.536616 1.235603 Vib (Bot) 5 0.246781D+01 0.392312 0.903331 Vib (Bot) 6 0.173318D+01 0.238843 0.549955 Vib (Bot) 7 0.130532D+01 0.115718 0.266450 Vib (Bot) 8 0.102905D+01 0.012438 0.028639 Vib (Bot) 9 0.961820D+00 -0.016906 -0.038928 Vib (Bot) 10 0.791173D+00 -0.101728 -0.234239 Vib (Bot) 11 0.706033D+00 -0.151175 -0.348094 Vib (Bot) 12 0.634910D+00 -0.197288 -0.454272 Vib (Bot) 13 0.483515D+00 -0.315590 -0.726674 Vib (Bot) 14 0.446611D+00 -0.350071 -0.806068 Vib (Bot) 15 0.445493D+00 -0.351159 -0.808573 Vib (Bot) 16 0.430684D+00 -0.365842 -0.842381 Vib (Bot) 17 0.416793D+00 -0.380080 -0.875166 Vib (Bot) 18 0.329794D+00 -0.481757 -1.109286 Vib (Bot) 19 0.327838D+00 -0.484341 -1.115236 Vib (Bot) 20 0.312367D+00 -0.505334 -1.163575 Vib (Bot) 21 0.292913D+00 -0.533261 -1.227878 Vib (V=0) 0.229129D+07 6.360080 14.644626 Vib (V=0) 1 0.253806D+02 1.404502 3.233986 Vib (V=0) 2 0.101676D+02 1.007217 2.319202 Vib (V=0) 3 0.454987D+01 0.657999 1.515098 Vib (V=0) 4 0.397660D+01 0.599511 1.380426 Vib (V=0) 5 0.301795D+01 0.479712 1.104578 Vib (V=0) 6 0.230386D+01 0.362455 0.834584 Vib (V=0) 7 0.189781D+01 0.278252 0.640700 Vib (V=0) 8 0.164409D+01 0.215927 0.497189 Vib (V=0) 9 0.158402D+01 0.199761 0.459966 Vib (V=0) 10 0.143592D+01 0.157132 0.361809 Vib (V=0) 11 0.136515D+01 0.135180 0.311263 Vib (V=0) 12 0.130815D+01 0.116658 0.268616 Vib (V=0) 13 0.119555D+01 0.077567 0.178604 Vib (V=0) 14 0.117042D+01 0.068341 0.157362 Vib (V=0) 15 0.116967D+01 0.068065 0.156726 Vib (V=0) 16 0.115992D+01 0.064426 0.148347 Vib (V=0) 17 0.115093D+01 0.061051 0.140575 Vib (V=0) 18 0.109897D+01 0.040986 0.094373 Vib (V=0) 19 0.109789D+01 0.040561 0.093394 Vib (V=0) 20 0.108955D+01 0.037249 0.085768 Vib (V=0) 21 0.107948D+01 0.033215 0.076480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156390D+09 8.194210 18.867866 Rotational 0.532624D+07 6.726421 15.488156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000216 -0.000000857 -0.000000532 2 8 0.000002635 0.000000463 0.000002930 3 6 -0.000000969 0.000000027 -0.000001772 4 6 -0.000001090 -0.000000473 0.000000674 5 6 -0.000002547 0.000001486 -0.000002146 6 6 -0.000001335 0.000000230 0.000008006 7 6 0.000000968 0.000002463 0.000000841 8 6 0.000000489 -0.000000298 0.000000403 9 1 0.000000415 -0.000000317 0.000000106 10 1 -0.000000425 -0.000000583 0.000000031 11 6 -0.000009765 -0.000002868 -0.000017713 12 6 0.000020497 0.000003234 0.000018316 13 6 -0.000015965 -0.000013490 0.000017052 14 8 -0.000015465 0.000007631 -0.000046125 15 7 0.000025498 -0.000002369 0.000037668 16 6 0.000004358 0.000008371 -0.000006334 17 6 -0.000003344 -0.000002307 -0.000001003 18 6 -0.000000412 -0.000001090 0.000003192 19 6 0.000001069 0.000000325 0.000000661 20 6 0.000001801 0.000001218 0.000000745 21 6 -0.000000480 -0.000000849 -0.000002427 22 1 -0.000000395 0.000000710 0.000001100 23 1 -0.000001060 -0.000000715 -0.000000822 24 1 0.000000378 -0.000000100 -0.000000268 25 1 0.000000162 0.000000842 -0.000001676 26 1 0.000001392 0.000000768 0.000000919 27 1 -0.000007058 -0.000001861 -0.000010502 28 1 0.000000332 -0.000000328 0.000000273 29 1 -0.000000258 0.000000367 -0.000001413 30 1 -0.000000026 0.000000274 -0.000001046 31 1 0.000000785 0.000000011 0.000000723 32 1 -0.000000402 0.000000084 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046125 RMS 0.000008462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038462 RMS 0.000004073 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 --- 0.00014 0.00104 0.00404 0.01113 0.01395 Eigenvalues --- 0.01644 0.01673 0.01716 0.01761 0.01787 Eigenvalues --- 0.01815 0.01897 0.02139 0.02190 0.02240 Eigenvalues --- 0.02330 0.02341 0.02439 0.02491 0.02705 Eigenvalues --- 0.02717 0.02740 0.02794 0.02806 0.03136 Eigenvalues --- 0.04495 0.04850 0.09046 0.09133 0.09937 Eigenvalues --- 0.11095 0.11158 0.11660 0.11725 0.12135 Eigenvalues --- 0.12160 0.12543 0.12933 0.13060 0.13507 Eigenvalues --- 0.16108 0.17129 0.18458 0.18762 0.18912 Eigenvalues --- 0.19184 0.19301 0.19445 0.19685 0.19976 Eigenvalues --- 0.20241 0.22012 0.22341 0.23242 0.26982 Eigenvalues --- 0.28704 0.28978 0.30058 0.31440 0.33005 Eigenvalues --- 0.33026 0.33861 0.34210 0.34871 0.35961 Eigenvalues --- 0.36025 0.36214 0.36293 0.36363 0.36389 Eigenvalues --- 0.36629 0.36746 0.37010 0.37770 0.38174 Eigenvalues --- 0.39247 0.41714 0.41784 0.42158 0.42400 Eigenvalues --- 0.45706 0.46192 0.46857 0.47031 0.47322 Eigenvalues --- 0.50116 0.50589 0.51484 0.54080 0.56245 Angle between quadratic step and forces= 62.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023243 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 0.00000 0.00000 0.00000 0.00000 2.68280 R2 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R3 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 R4 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 R5 2.57548 -0.00000 0.00000 -0.00001 -0.00001 2.57547 R6 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R7 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R8 2.63243 -0.00000 0.00000 -0.00001 -0.00001 2.63242 R9 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R10 2.64902 0.00000 0.00000 0.00001 0.00001 2.64902 R11 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R12 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R13 2.78107 -0.00000 0.00000 -0.00002 -0.00002 2.78105 R14 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R15 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R16 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R17 2.69767 0.00001 0.00000 0.00003 0.00003 2.69770 R18 2.49960 0.00000 0.00000 0.00000 0.00000 2.49960 R19 2.58377 -0.00001 0.00000 -0.00003 -0.00003 2.58374 R20 2.03840 0.00000 0.00000 0.00000 0.00000 2.03840 R21 2.56004 0.00002 0.00000 0.00008 0.00008 2.56011 R22 2.76259 -0.00000 0.00000 -0.00002 -0.00002 2.76257 R23 2.63460 -0.00004 0.00000 -0.00018 -0.00018 2.63442 R24 2.65538 -0.00000 0.00000 -0.00001 -0.00001 2.65537 R25 2.65537 -0.00000 0.00000 0.00000 0.00000 2.65538 R26 2.63228 0.00000 0.00000 0.00001 0.00001 2.63228 R27 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R28 2.63862 -0.00000 0.00000 -0.00000 -0.00000 2.63862 R29 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R30 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R31 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R32 2.63042 0.00000 0.00000 0.00000 0.00000 2.63042 R33 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R34 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 A1 1.84766 0.00000 0.00000 0.00001 0.00001 1.84767 A2 1.94698 -0.00000 0.00000 -0.00001 -0.00001 1.94698 A3 1.94698 -0.00000 0.00000 -0.00000 -0.00000 1.94698 A4 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A5 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A6 1.90579 -0.00000 0.00000 -0.00000 -0.00000 1.90579 A7 2.06565 -0.00001 0.00000 -0.00001 -0.00001 2.06563 A8 2.17755 -0.00000 0.00000 -0.00001 -0.00001 2.17754 A9 2.02066 0.00000 0.00000 0.00001 0.00001 2.02067 A10 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A11 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A12 2.11188 0.00000 0.00000 0.00000 0.00000 2.11188 A13 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A14 2.11839 0.00000 0.00000 0.00001 0.00001 2.11839 A15 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A16 2.07684 -0.00000 0.00000 -0.00001 -0.00001 2.07683 A17 2.06094 0.00000 0.00000 -0.00000 -0.00000 2.06094 A18 2.10664 -0.00000 0.00000 -0.00002 -0.00002 2.10662 A19 2.11561 0.00000 0.00000 0.00002 0.00002 2.11563 A20 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A21 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A22 2.07309 0.00000 0.00000 -0.00001 -0.00001 2.07308 A23 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A24 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A25 2.11611 -0.00000 0.00000 -0.00000 -0.00000 2.11611 A26 2.24367 0.00000 0.00000 0.00001 0.00001 2.24367 A27 2.10369 0.00000 0.00000 0.00004 0.00004 2.10373 A28 1.93583 -0.00001 0.00000 -0.00004 -0.00004 1.93579 A29 1.82652 -0.00000 0.00000 0.00002 0.00002 1.82654 A30 2.23205 -0.00001 0.00000 -0.00014 -0.00014 2.23191 A31 2.22461 0.00001 0.00000 0.00012 0.00012 2.22473 A32 1.90012 -0.00001 0.00000 -0.00005 -0.00005 1.90008 A33 2.33407 0.00001 0.00000 0.00007 0.00007 2.33414 A34 2.04899 -0.00000 0.00000 -0.00003 -0.00003 2.04896 A35 1.91406 0.00000 0.00000 0.00003 0.00003 1.91408 A36 1.84824 0.00001 0.00000 0.00005 0.00005 1.84829 A37 2.10530 0.00000 0.00000 0.00003 0.00003 2.10533 A38 2.10097 -0.00000 0.00000 -0.00002 -0.00002 2.10094 A39 2.07692 -0.00000 0.00000 -0.00001 -0.00001 2.07691 A40 2.09930 0.00000 0.00000 0.00000 0.00000 2.09931 A41 2.08355 0.00000 0.00000 0.00002 0.00002 2.08356 A42 2.10033 -0.00000 0.00000 -0.00002 -0.00002 2.10031 A43 2.10087 0.00000 0.00000 0.00001 0.00001 2.10088 A44 2.08633 -0.00000 0.00000 -0.00002 -0.00002 2.08631 A45 2.09598 0.00000 0.00000 0.00001 0.00001 2.09599 A46 2.08864 -0.00000 0.00000 -0.00001 -0.00001 2.08863 A47 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A48 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A49 2.09819 0.00000 0.00000 0.00000 0.00000 2.09820 A50 2.09694 0.00000 0.00000 0.00001 0.00001 2.09696 A51 2.08805 -0.00000 0.00000 -0.00002 -0.00002 2.08803 A52 2.10244 0.00000 0.00000 0.00001 0.00001 2.10245 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 2.08884 -0.00000 0.00000 -0.00001 -0.00001 2.08883 D1 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D2 -1.06833 0.00000 0.00000 0.00004 0.00004 -1.06829 D3 1.06826 -0.00000 0.00000 0.00003 0.00003 1.06829 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 3.14153 0.00000 0.00000 0.00006 0.00006 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D18 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D19 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 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 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D23 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D25 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D26 -3.14143 -0.00000 0.00000 -0.00017 -0.00017 3.14158 D27 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D28 0.00016 -0.00000 0.00000 -0.00017 -0.00017 -0.00001 D29 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14158 D30 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D32 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D35 -0.00015 0.00000 0.00000 0.00015 0.00015 -0.00000 D36 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D37 3.14153 0.00000 0.00000 0.00007 0.00007 3.14159 D38 -3.14149 -0.00000 0.00000 -0.00010 -0.00010 3.14159 D39 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D40 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 D41 -3.14150 -0.00000 0.00000 -0.00010 -0.00010 3.14159 D42 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 -3.14159 D43 0.00013 -0.00000 0.00000 -0.00013 -0.00013 0.00000 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D45 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D46 -3.14137 0.00000 0.00000 -0.00022 -0.00022 -3.14159 D47 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D48 0.00029 -0.00000 0.00000 -0.00029 -0.00029 0.00000 D49 -3.14132 -0.00000 0.00000 -0.00027 -0.00027 -3.14159 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D54 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D55 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D56 0.00007 -0.00000 0.00000 -0.00007 -0.00007 0.00000 D57 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -3.14155 -0.00000 0.00000 -0.00005 -0.00005 -3.14159 D59 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D60 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D61 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D63 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D64 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D65 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D66 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D68 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D69 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D70 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D72 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D73 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D74 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-8.618238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3629 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4016 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4025 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0839 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4054 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4717 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3874 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0861 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0854 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4275 -DE/DX = 0.0 ! ! R18 R(11,15) 1.3227 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3673 -DE/DX = 0.0 ! ! R20 R(12,27) 1.0787 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3547 -DE/DX = 0.0 ! ! R22 R(13,16) 1.4619 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3942 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4052 -DE/DX = 0.0 ! ! R25 R(16,21) 1.4052 -DE/DX = 0.0 ! ! R26 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R27 R(17,26) 1.0847 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3963 -DE/DX = 0.0 ! ! R29 R(18,25) 1.0865 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3971 -DE/DX = 0.0 ! ! R31 R(19,24) 1.0865 -DE/DX = 0.0 ! ! R32 R(20,21) 1.392 -DE/DX = 0.0 ! ! R33 R(20,23) 1.0865 -DE/DX = 0.0 ! ! R34 R(21,22) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.8632 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.554 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.5539 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.2969 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.2969 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.1938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3529 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7646 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7754 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.46 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7753 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.0019 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2228 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3746 -DE/DX = 0.0 ! ! A15 A(4,5,28) 119.6313 -DE/DX = 0.0 ! ! A16 A(6,5,28) 118.9942 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.0834 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.7013 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.2153 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.1394 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0813 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7793 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1674 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5884 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2443 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.5527 -DE/DX = 0.0 ! ! A27 A(6,11,15) 120.5324 -DE/DX = 0.0 ! ! A28 A(12,11,15) 110.9149 -DE/DX = 0.0 ! ! A29 A(11,12,13) 104.6521 -DE/DX = 0.0 ! ! A30 A(11,12,27) 127.887 -DE/DX = 0.0 ! ! A31 A(13,12,27) 127.4609 -DE/DX = 0.0 ! ! A32 A(12,13,14) 108.8691 -DE/DX = 0.0 ! ! A33 A(12,13,16) 133.7325 -DE/DX = 0.0 ! ! A34 A(14,13,16) 117.3984 -DE/DX = 0.0 ! ! A35 A(13,14,15) 109.6673 -DE/DX = 0.0 ! ! A36 A(11,15,14) 105.8966 -DE/DX = 0.0 ! ! A37 A(13,16,17) 120.6247 -DE/DX = 0.0 ! ! A38 A(13,16,21) 120.3766 -DE/DX = 0.0 ! ! A39 A(17,16,21) 118.9987 -DE/DX = 0.0 ! ! A40 A(16,17,18) 120.2813 -DE/DX = 0.0 ! ! A41 A(16,17,26) 119.3785 -DE/DX = 0.0 ! ! A42 A(18,17,26) 120.3403 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.3712 -DE/DX = 0.0 ! ! A44 A(17,18,25) 119.5382 -DE/DX = 0.0 ! ! A45 A(19,18,25) 120.0906 -DE/DX = 0.0 ! ! A46 A(18,19,20) 119.6701 -DE/DX = 0.0 ! ! A47 A(18,19,24) 120.1978 -DE/DX = 0.0 ! ! A48 A(20,19,24) 120.1321 -DE/DX = 0.0 ! ! A49 A(19,20,21) 120.2176 -DE/DX = 0.0 ! ! A50 A(19,20,23) 120.146 -DE/DX = 0.0 ! ! A51 A(21,20,23) 119.6364 -DE/DX = 0.0 ! ! A52 A(16,21,20) 120.4612 -DE/DX = 0.0 ! ! A53 A(16,21,22) 119.8571 -DE/DX = 0.0 ! ! A54 A(20,21,22) 119.6817 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.9981 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2106 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2068 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.0035 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -180.0033 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9999 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0005 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0002 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -180.0003 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.9994 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.0004 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0011 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 180.0002 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0013 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0005 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9988 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0006 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0094 -DE/DX = 0.0 ! ! D27 D(5,6,11,15) 0.0042 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0094 -DE/DX = 0.0 ! ! D29 D(7,6,11,15) 180.0041 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0006 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0012 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -180.0012 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.0005 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -180.0066 -DE/DX = 0.0 ! ! D35 D(6,11,12,27) -0.0086 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) -0.0018 -DE/DX = 0.0 ! ! D37 D(15,11,12,27) 179.9962 -DE/DX = 0.0 ! ! D38 D(6,11,15,14) 180.0057 -DE/DX = 0.0 ! ! D39 D(12,11,15,14) 0.0013 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 0.0016 -DE/DX = 0.0 ! ! D41 D(11,12,13,16) 180.0055 -DE/DX = 0.0 ! ! D42 D(27,12,13,14) -179.9964 -DE/DX = 0.0 ! ! D43 D(27,12,13,16) 0.0075 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -0.0008 -DE/DX = 0.0 ! ! D45 D(16,13,14,15) -180.004 -DE/DX = 0.0 ! ! D46 D(12,13,16,17) -179.9873 -DE/DX = 0.0 ! ! D47 D(12,13,16,21) 0.0114 -DE/DX = 0.0 ! ! D48 D(14,13,16,17) 0.0169 -DE/DX = 0.0 ! ! D49 D(14,13,16,21) -179.9844 -DE/DX = 0.0 ! ! D50 D(13,14,15,11) -0.0003 -DE/DX = 0.0 ! ! D51 D(13,16,17,18) 179.9987 -DE/DX = 0.0 ! ! D52 D(13,16,17,26) -0.0018 -DE/DX = 0.0 ! ! D53 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D54 D(21,16,17,26) -180.0005 -DE/DX = 0.0 ! ! D55 D(13,16,21,20) -179.9982 -DE/DX = 0.0 ! ! D56 D(13,16,21,22) 0.0039 -DE/DX = 0.0 ! ! D57 D(17,16,21,20) 0.0005 -DE/DX = 0.0 ! ! D58 D(17,16,21,22) -179.9974 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -0.0007 -DE/DX = 0.0 ! ! D60 D(16,17,18,25) -180.0006 -DE/DX = 0.0 ! ! D61 D(26,17,18,19) 179.9998 -DE/DX = 0.0 ! ! D62 D(26,17,18,25) 0.0 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) 0.0009 -DE/DX = 0.0 ! ! D64 D(17,18,19,24) 180.0008 -DE/DX = 0.0 ! ! D65 D(25,18,19,20) 180.0007 -DE/DX = 0.0 ! ! D66 D(25,18,19,24) 0.0006 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0003 -DE/DX = 0.0 ! ! D68 D(18,19,20,23) 179.9998 -DE/DX = 0.0 ! ! D69 D(24,19,20,21) -180.0002 -DE/DX = 0.0 ! ! D70 D(24,19,20,23) -0.0001 -DE/DX = 0.0 ! ! D71 D(19,20,21,16) -0.0004 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 179.9976 -DE/DX = 0.0 ! ! D73 D(23,20,21,16) 179.9995 -DE/DX = 0.0 ! ! D74 D(23,20,21,22) -0.0026 -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 0.671477D+00 0.170672D+01 0.569302D+01 x -0.569769D+00 -0.144821D+01 -0.483071D+01 y -0.258002D+00 -0.655777D+00 -0.218744D+01 z 0.244293D+00 0.620930D+00 0.207120D+01 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 0.192621D+03 0.285435D+02 0.317589D+02 aniso 0.242823D+03 0.359827D+02 0.400361D+02 xx 0.225510D+03 0.334172D+02 0.371816D+02 yx 0.305072D+02 0.452070D+01 0.502996D+01 yy 0.812476D+02 0.120397D+02 0.133959D+02 zx 0.913992D+02 0.135440D+02 0.150697D+02 zy -0.233916D+02 -0.346627D+01 -0.385675D+01 zz 0.271104D+03 0.401735D+02 0.446991D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08522178 -0.22075679 -0.77193388 8 2.34129065 0.14840221 0.63208612 6 4.54050890 0.50781217 -0.65917105 6 4.75361040 0.54208200 -3.29903542 6 7.10621108 0.92662441 -4.41575607 6 9.28555499 1.28341567 -2.95272878 6 9.03694503 1.24330453 -0.30886981 6 6.70544012 0.86222156 0.82801863 1 6.50974895 0.83067789 2.86946558 1 10.68542493 1.51321829 0.88361401 6 11.75713876 1.68744521 -4.16201732 6 14.15663221 2.07983252 -2.99329612 6 15.80680265 2.34922174 -4.96312145 8 14.51294725 2.13744411 -7.16195614 7 11.96181388 1.72055946 -6.65299921 6 18.52842833 2.79384622 -5.12731727 6 19.72697403 2.98992513 -7.48868664 6 22.32109288 3.41376892 -7.62938535 6 23.75596511 3.64798620 -5.42743041 6 22.57733194 3.45515481 -3.07279567 6 19.98570215 3.03169415 -2.92033178 1 19.08636618 2.88447560 -1.08120426 1 23.67979885 3.63510258 -1.34999629 1 25.77902701 3.97855171 -5.54337755 1 23.22441592 3.56153817 -9.46732697 1 18.61322917 2.80813214 -9.19984538 1 14.58217657 2.14977584 -1.00103487 1 7.26611286 0.95234395 -6.45985734 1 3.11154262 0.27324700 -4.49363768 1 -1.41358111 -0.46568175 0.62359255 1 -0.34865505 1.42159446 -1.96292329 1 0.19720114 -1.91608474 -1.96245862 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.671477D+00 0.170672D+01 0.569302D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.671477D+00 0.170672D+01 0.569302D+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 0.192621D+03 0.285435D+02 0.317589D+02 aniso 0.242823D+03 0.359827D+02 0.400361D+02 xx 0.325920D+03 0.482964D+02 0.537370D+02 yx 0.426918D+02 0.632627D+01 0.703892D+01 yy 0.716938D+02 0.106239D+02 0.118207D+02 zx -0.389708D+02 -0.577488D+01 -0.642542D+01 zy -0.636245D+01 -0.942818D+00 -0.104903D+01 zz 0.180248D+03 0.267100D+02 0.297189D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C16H13N1O2\BESSELMAN\30-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C16H13O2N 3,5-diarylisoxazole\\0,1\C,0.3958321895,0.0419999205 ,-0.1552333047\O,0.2822725736,-0.3546741649,1.2031592708\C,1.365987679 2,-0.2007357891,2.015142365\C,2.6002477273,0.3252317879,1.6095661312\C ,3.6407282509,0.4361385131,2.5291337545\C,3.4830712137,0.0313364989,3. 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I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 1 hours 32 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 7 minutes 45.9 seconds. File lengths (MBytes): RWF= 360 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 14:56:10 2020.