Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/587632/Gau-31125.inp" -scrdir="/scratch/webmo-13362/587632/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31126. 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 14-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=C onnectivity ---------------------------------------------------------------------- 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=1,70=2201,71=1,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=1,70=2205,71=1,72=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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; ------------------------------ C15H11O2N N-benzyl phthalimide ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 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 C 4 B8 5 A7 6 D6 0 C 9 B9 4 A8 5 D7 0 O 10 B10 9 A9 4 D8 0 H 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 O 3 B15 4 A14 5 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.50819 B2 1.37572 B3 1.36133 B4 1.33608 B5 1.36311 B6 1.35811 B7 1.36038 B8 1.33811 B9 1.35967 B10 1.19197 B11 1.11176 B12 1.12361 B13 1.11933 B14 1.11864 B15 1.20787 B16 1.53076 B17 1.33031 B18 1.32885 B19 1.34156 B20 1.34694 B21 1.34689 B22 1.1057 B23 1.11717 B24 1.09441 B25 1.10701 B26 1.03622 B27 1.12445 B28 1.12324 A1 132.21237 A2 120.06157 A3 136.05493 A4 119.13843 A5 121.22797 A6 119.57129 A7 119.24131 A8 103.48067 A9 108.35138 A10 122.83402 A11 119.80461 A12 118.81587 A13 118.25573 A14 119.29363 A15 115.57029 A16 122.85119 A17 128.4474 A18 115.18678 A19 120.29843 A20 121.16901 A21 119.78579 A22 118.7787 A23 119.25932 A24 121.95795 A25 120.46643 A26 105.09476 A27 106.84302 D1 178.05485 D2 179.4717 D3 -179.39691 D4 -0.15082 D5 0.83985 D6 -0.12226 D7 -179.50473 D8 179.47228 D9 -176.54807 D10 177.1061 D11 -177.76325 D12 -178.8663 D13 -1.69044 D14 -117.42728 D15 0.6753 D16 179.10407 D17 -0.32383 D18 1.39291 D19 -1.87531 D20 -179.3322 D21 179.04539 D22 -179.06209 D23 -179.73442 D24 179.44172 D25 8.01622 D26 120.2897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 estimate D2E/DX2 ! ! R2 R(1,17) 1.5308 estimate D2E/DX2 ! ! R3 R(1,28) 1.1245 estimate D2E/DX2 ! ! R4 R(1,29) 1.1232 estimate D2E/DX2 ! ! R5 R(2,3) 1.3757 estimate D2E/DX2 ! ! R6 R(2,10) 1.4057 estimate D2E/DX2 ! ! R7 R(3,4) 1.3613 estimate D2E/DX2 ! ! R8 R(3,16) 1.2079 estimate D2E/DX2 ! ! R9 R(4,5) 1.3361 estimate D2E/DX2 ! ! R10 R(4,9) 1.3381 estimate D2E/DX2 ! ! R11 R(5,6) 1.3631 estimate D2E/DX2 ! ! R12 R(5,15) 1.1186 estimate D2E/DX2 ! ! R13 R(6,7) 1.3581 estimate D2E/DX2 ! ! R14 R(6,14) 1.1193 estimate D2E/DX2 ! ! R15 R(7,8) 1.3604 estimate D2E/DX2 ! ! R16 R(7,13) 1.1236 estimate D2E/DX2 ! ! R17 R(8,9) 1.3533 estimate D2E/DX2 ! ! R18 R(8,12) 1.1118 estimate D2E/DX2 ! ! R19 R(9,10) 1.3597 estimate D2E/DX2 ! ! R20 R(10,11) 1.192 estimate D2E/DX2 ! ! R21 R(17,18) 1.3303 estimate D2E/DX2 ! ! R22 R(17,22) 1.3539 estimate D2E/DX2 ! ! R23 R(18,19) 1.3289 estimate D2E/DX2 ! ! R24 R(18,27) 1.0362 estimate D2E/DX2 ! ! R25 R(19,20) 1.3416 estimate D2E/DX2 ! ! R26 R(19,26) 1.107 estimate D2E/DX2 ! ! R27 R(20,21) 1.3469 estimate D2E/DX2 ! ! R28 R(20,25) 1.0944 estimate D2E/DX2 ! ! R29 R(21,22) 1.3469 estimate D2E/DX2 ! ! R30 R(21,24) 1.1172 estimate D2E/DX2 ! ! R31 R(22,23) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,17) 115.5703 estimate D2E/DX2 ! ! A2 A(2,1,28) 105.0948 estimate D2E/DX2 ! ! A3 A(2,1,29) 106.843 estimate D2E/DX2 ! ! A4 A(17,1,28) 113.1197 estimate D2E/DX2 ! ! A5 A(17,1,29) 109.6371 estimate D2E/DX2 ! ! A6 A(28,1,29) 105.9498 estimate D2E/DX2 ! ! A7 A(1,2,3) 132.2124 estimate D2E/DX2 ! ! A8 A(1,2,10) 135.7781 estimate D2E/DX2 ! ! A9 A(3,2,10) 91.9797 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0616 estimate D2E/DX2 ! ! A11 A(2,3,16) 120.6345 estimate D2E/DX2 ! ! A12 A(4,3,16) 119.2936 estimate D2E/DX2 ! ! A13 A(3,4,5) 136.0549 estimate D2E/DX2 ! ! A14 A(3,4,9) 104.7009 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.2413 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1384 estimate D2E/DX2 ! ! A17 A(4,5,15) 122.5927 estimate D2E/DX2 ! ! A18 A(6,5,15) 118.2557 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.228 estimate D2E/DX2 ! ! A20 A(5,6,14) 119.9414 estimate D2E/DX2 ! ! A21 A(7,6,14) 118.8159 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.5713 estimate D2E/DX2 ! ! A23 A(6,7,13) 119.8046 estimate D2E/DX2 ! ! A24 A(8,7,13) 120.5175 estimate D2E/DX2 ! ! A25 A(7,8,9) 117.3973 estimate D2E/DX2 ! ! A26 A(7,8,12) 119.7228 estimate D2E/DX2 ! ! A27 A(9,8,12) 122.834 estimate D2E/DX2 ! ! A28 A(4,9,8) 123.4135 estimate D2E/DX2 ! ! A29 A(4,9,10) 103.4807 estimate D2E/DX2 ! ! A30 A(8,9,10) 133.0995 estimate D2E/DX2 ! ! A31 A(2,10,9) 119.7769 estimate D2E/DX2 ! ! A32 A(2,10,11) 131.8697 estimate D2E/DX2 ! ! A33 A(9,10,11) 108.3514 estimate D2E/DX2 ! ! A34 A(1,17,18) 122.8512 estimate D2E/DX2 ! ! A35 A(1,17,22) 122.8221 estimate D2E/DX2 ! ! A36 A(18,17,22) 114.324 estimate D2E/DX2 ! ! A37 A(17,18,19) 128.4474 estimate D2E/DX2 ! ! A38 A(17,18,27) 120.4664 estimate D2E/DX2 ! ! A39 A(19,18,27) 111.0858 estimate D2E/DX2 ! ! A40 A(18,19,20) 115.1868 estimate D2E/DX2 ! ! A41 A(18,19,26) 121.9579 estimate D2E/DX2 ! ! A42 A(20,19,26) 122.8525 estimate D2E/DX2 ! ! A43 A(19,20,21) 120.2984 estimate D2E/DX2 ! ! A44 A(19,20,25) 119.2593 estimate D2E/DX2 ! ! A45 A(21,20,25) 120.4407 estimate D2E/DX2 ! ! A46 A(20,21,22) 121.169 estimate D2E/DX2 ! ! A47 A(20,21,24) 118.7787 estimate D2E/DX2 ! ! A48 A(22,21,24) 120.0459 estimate D2E/DX2 ! ! A49 A(17,22,21) 120.5521 estimate D2E/DX2 ! ! A50 A(17,22,23) 119.66 estimate D2E/DX2 ! ! A51 A(21,22,23) 119.7858 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -117.4273 estimate D2E/DX2 ! ! D2 D(17,1,2,10) 60.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 8.0162 estimate D2E/DX2 ! ! D4 D(28,1,2,10) -174.5565 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 120.2897 estimate D2E/DX2 ! ! D6 D(29,1,2,10) -62.283 estimate D2E/DX2 ! ! D7 D(2,1,17,18) 0.6753 estimate D2E/DX2 ! ! D8 D(2,1,17,22) -179.9623 estimate D2E/DX2 ! ! D9 D(28,1,17,18) -120.5354 estimate D2E/DX2 ! ! D10 D(28,1,17,22) 58.827 estimate D2E/DX2 ! ! D11 D(29,1,17,18) 121.4574 estimate D2E/DX2 ! ! D12 D(29,1,17,22) -59.1801 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 178.0548 estimate D2E/DX2 ! ! D14 D(1,2,3,16) -0.7672 estimate D2E/DX2 ! ! D15 D(10,2,3,4) -0.1501 estimate D2E/DX2 ! ! D16 D(10,2,3,16) -178.9721 estimate D2E/DX2 ! ! D17 D(1,2,10,9) -177.9622 estimate D2E/DX2 ! ! D18 D(1,2,10,11) 2.6136 estimate D2E/DX2 ! ! D19 D(3,2,10,9) 0.1314 estimate D2E/DX2 ! ! D20 D(3,2,10,11) -179.2927 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 179.4717 estimate D2E/DX2 ! ! D22 D(2,3,4,9) 0.126 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -1.6904 estimate D2E/DX2 ! ! D24 D(16,3,4,9) 178.9639 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -179.3969 estimate D2E/DX2 ! ! D26 D(3,4,5,15) -0.7399 estimate D2E/DX2 ! ! D27 D(9,4,5,6) -0.1223 estimate D2E/DX2 ! ! D28 D(9,4,5,15) 178.5348 estimate D2E/DX2 ! ! D29 D(3,4,9,8) 179.17 estimate D2E/DX2 ! ! D30 D(3,4,9,10) -0.0251 estimate D2E/DX2 ! ! D31 D(5,4,9,8) -0.3096 estimate D2E/DX2 ! ! D32 D(5,4,9,10) -179.5047 estimate D2E/DX2 ! ! D33 D(4,5,6,7) -0.1508 estimate D2E/DX2 ! ! D34 D(4,5,6,14) 178.4367 estimate D2E/DX2 ! ! D35 D(15,5,6,7) -178.8663 estimate D2E/DX2 ! ! D36 D(15,5,6,14) -0.2787 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 0.8399 estimate D2E/DX2 ! ! D38 D(5,6,7,13) 177.1061 estimate D2E/DX2 ! ! D39 D(14,6,7,8) -177.7632 estimate D2E/DX2 ! ! D40 D(14,6,7,13) -1.497 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -1.2118 estimate D2E/DX2 ! ! D42 D(6,7,8,12) 176.3956 estimate D2E/DX2 ! ! D43 D(13,7,8,9) -177.4509 estimate D2E/DX2 ! ! D44 D(13,7,8,12) 0.1564 estimate D2E/DX2 ! ! D45 D(7,8,9,4) 0.979 estimate D2E/DX2 ! ! D46 D(7,8,9,10) 179.9071 estimate D2E/DX2 ! ! D47 D(12,8,9,4) -176.5481 estimate D2E/DX2 ! ! D48 D(12,8,9,10) 2.38 estimate D2E/DX2 ! ! D49 D(4,9,10,2) -0.0759 estimate D2E/DX2 ! ! D50 D(4,9,10,11) 179.4723 estimate D2E/DX2 ! ! D51 D(8,9,10,2) -179.1558 estimate D2E/DX2 ! ! D52 D(8,9,10,11) 0.3924 estimate D2E/DX2 ! ! D53 D(1,17,18,19) 179.1041 estimate D2E/DX2 ! ! D54 D(1,17,18,27) -1.1462 estimate D2E/DX2 ! ! D55 D(22,17,18,19) -0.308 estimate D2E/DX2 ! ! D56 D(22,17,18,27) 179.4417 estimate D2E/DX2 ! ! D57 D(1,17,22,21) -179.5398 estimate D2E/DX2 ! ! D58 D(1,17,22,23) 0.9919 estimate D2E/DX2 ! ! D59 D(18,17,22,21) -0.1276 estimate D2E/DX2 ! ! D60 D(18,17,22,23) -179.5958 estimate D2E/DX2 ! ! D61 D(17,18,19,20) -0.3238 estimate D2E/DX2 ! ! D62 D(17,18,19,26) -179.7344 estimate D2E/DX2 ! ! D63 D(27,18,19,20) 179.9074 estimate D2E/DX2 ! ! D64 D(27,18,19,26) 0.4968 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 1.3929 estimate D2E/DX2 ! ! D66 D(18,19,20,25) -179.0621 estimate D2E/DX2 ! ! D67 D(26,19,20,21) -179.2024 estimate D2E/DX2 ! ! D68 D(26,19,20,25) 0.3426 estimate D2E/DX2 ! ! D69 D(19,20,21,22) -1.8753 estimate D2E/DX2 ! ! D70 D(19,20,21,24) 179.0454 estimate D2E/DX2 ! ! D71 D(25,20,21,22) 178.5851 estimate D2E/DX2 ! ! D72 D(25,20,21,24) -0.4942 estimate D2E/DX2 ! ! D73 D(20,21,22,17) 1.2002 estimate D2E/DX2 ! ! D74 D(20,21,22,23) -179.3322 estimate D2E/DX2 ! ! D75 D(24,21,22,17) -179.732 estimate D2E/DX2 ! ! D76 D(24,21,22,23) -0.2645 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= 168 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.508194 3 6 0 1.018941 0.000000 2.432514 4 6 0 0.732856 0.039992 3.762847 5 6 0 1.436709 0.043944 4.898493 6 6 0 0.774731 0.080129 6.089521 7 6 0 -0.581984 0.115130 6.140227 8 6 0 -1.297734 0.096856 4.983511 9 6 0 -0.603627 0.069129 3.822053 10 6 0 -0.979401 0.044007 2.515579 11 8 0 -2.170318 0.057001 2.467302 12 1 0 -2.408328 0.064697 5.022963 13 1 0 -1.104382 0.095336 7.134818 14 1 0 1.350091 0.057445 7.049393 15 1 0 2.554223 -0.003437 4.914965 16 8 0 2.173021 -0.013916 2.076349 17 6 0 -0.636041 1.225619 -0.660703 18 6 0 -1.146368 2.237589 0.035866 19 6 0 -1.705778 3.354187 -0.418136 20 6 0 -1.751104 3.467735 -1.754117 21 6 0 -1.276924 2.479241 -2.536592 22 6 0 -0.715431 1.376972 -2.003819 23 1 0 -0.323610 0.584440 -2.667860 24 1 0 -1.342025 2.593346 -3.646014 25 1 0 -2.184161 4.368498 -2.200010 26 1 0 -2.094687 4.134178 0.264392 27 1 0 -1.143350 2.216674 1.071869 28 1 0 1.075048 -0.151399 -0.292826 29 1 0 -0.542229 -0.928297 -0.325460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.508194 0.000000 3 C 2.637303 1.375721 0.000000 4 C 3.833757 2.371104 1.361333 0.000000 5 C 5.105027 3.682416 2.501502 1.336083 0.000000 6 C 6.139128 4.647062 3.666027 2.327397 1.363110 7 C 6.168821 4.669871 4.040217 2.717791 2.371095 8 C 5.150619 3.710973 3.447310 2.369926 2.736275 9 C 3.870043 2.392298 2.137364 1.338111 2.307017 10 C 2.699871 1.405698 2.000552 2.118377 3.393504 11 O 3.286504 2.373482 3.189958 3.179174 4.349886 12 H 5.570851 4.261200 4.296601 3.384603 3.847106 13 H 7.220413 5.734775 5.160353 3.840403 3.385399 14 H 7.177742 5.703589 4.629096 3.344049 2.152685 15 H 5.539039 4.257952 2.918847 2.155607 1.118640 16 O 3.005568 2.246111 1.207869 2.218390 2.917190 17 C 1.530757 2.571148 3.716059 4.779894 6.049571 18 C 2.514409 2.913540 3.929286 4.717129 5.927015 19 C 3.786170 4.227410 5.176956 5.866127 7.007102 20 C 4.262449 5.072891 6.101329 6.953874 8.132756 21 C 3.769810 4.912990 6.009130 7.047843 8.281001 22 C 2.534400 3.839548 4.958342 6.094218 7.351911 23 H 2.750231 4.229152 5.306395 6.539613 7.787205 24 H 4.671177 5.923878 7.017700 8.106538 9.339669 25 H 5.356714 6.132301 7.127687 7.924684 9.066489 26 H 4.642095 4.798561 5.611315 6.082478 7.118684 27 H 2.714737 2.532049 3.382381 3.936935 5.101030 28 H 1.124454 2.102932 2.730119 4.074581 5.207567 29 H 1.123242 2.125567 3.302334 4.390635 5.670197 6 7 8 9 10 6 C 0.000000 7 C 1.358113 0.000000 8 C 2.349180 1.360377 0.000000 9 C 2.653564 2.318732 1.353343 0.000000 10 C 3.981375 3.647064 2.488939 1.359674 0.000000 11 O 4.668439 4.002070 2.663513 2.071237 1.191966 12 H 3.357029 2.141578 1.111760 2.167752 2.886041 13 H 2.150335 1.123611 2.159979 3.350500 4.621214 14 H 1.119334 2.136077 3.358630 3.772648 5.097272 15 H 2.133813 3.369143 3.853872 3.342415 4.271511 16 O 4.250836 4.911396 4.528796 3.280877 3.183401 17 C 6.990561 6.891209 5.793884 4.629646 3.406298 18 C 6.707607 6.487418 5.393036 4.396817 3.314914 19 C 7.695582 7.400442 6.320957 5.475906 4.482365 20 C 8.909454 8.656066 7.547450 6.630301 5.527001 21 C 9.185578 9.019931 7.888482 6.833326 5.616344 22 C 8.330939 8.242303 7.127451 5.971913 4.719262 23 H 8.840385 8.824365 7.728527 6.516359 5.252635 24 H 10.275094 10.123721 8.983492 7.917634 6.678012 25 H 9.790887 9.498298 8.404502 7.566235 6.510718 26 H 7.655129 7.277806 6.261405 5.604002 4.800125 27 H 5.781063 5.515422 4.451787 3.530830 2.613744 28 H 6.393602 6.648381 5.790635 4.449586 3.485123 29 H 6.625955 6.549460 5.459569 4.266204 3.034468 11 12 13 14 15 11 O 0.000000 12 H 2.566731 0.000000 13 H 4.787838 2.482166 0.000000 14 H 5.778308 4.269916 2.456251 0.000000 15 H 5.321278 4.964194 4.280525 2.451412 0.000000 16 O 4.361476 5.447703 6.028383 5.041177 2.864116 17 C 3.674791 6.065706 7.890945 8.047044 6.540370 18 C 3.422765 5.584365 7.415263 7.757248 6.520903 19 C 4.406017 6.396864 8.247963 8.716125 7.606787 20 C 5.443273 7.611926 9.529139 9.937267 8.663806 21 C 5.630662 8.016044 9.962376 10.230221 8.738826 22 C 4.883641 7.345994 9.236263 9.379135 7.775972 23 H 5.482555 7.985295 9.845878 9.874411 8.131837 24 H 6.670213 9.092976 11.069004 11.316802 9.757786 25 H 6.353975 8.410962 10.323025 10.799424 9.601509 26 H 4.634857 6.269213 8.030921 8.632640 7.769173 27 H 2.768770 4.673576 6.423468 6.827174 5.776705 28 H 4.265459 6.359105 7.744720 7.350336 5.415805 29 H 3.379498 5.750998 7.551131 7.677305 6.156739 16 17 18 19 20 16 O 0.000000 17 C 4.113239 0.000000 18 C 4.500133 1.330310 0.000000 19 C 5.710662 2.394572 1.328852 0.000000 20 C 6.495623 2.732399 2.254551 1.341563 0.000000 21 C 6.276718 2.345476 2.587080 2.331803 1.346935 22 C 5.188979 1.353947 2.255368 2.721132 2.346542 23 H 5.394323 2.130118 3.274136 3.826636 3.344555 24 H 7.204083 3.358746 3.704198 3.336224 2.123953 25 H 7.515174 3.826726 3.258363 2.105410 1.094411 26 H 6.221190 3.382774 2.132740 1.107014 2.153271 27 H 4.121023 2.059456 1.036219 1.957135 3.149717 28 H 2.614850 2.226957 3.278718 4.476363 4.818779 29 H 3.738631 2.181867 3.243205 4.438705 4.777817 21 22 23 24 25 21 C 0.000000 22 C 1.346892 0.000000 23 H 2.125160 1.105704 0.000000 24 H 1.117172 2.137519 2.455536 0.000000 25 H 2.122655 3.338396 4.242597 2.439526 0.000000 26 H 3.354559 3.827442 4.933098 4.269887 2.477133 27 H 3.620467 3.216842 4.161939 4.737064 4.052015 28 H 4.181689 2.910194 2.852804 4.961828 5.889759 29 H 4.127977 2.856773 2.796964 4.905886 5.853710 26 27 28 29 26 H 0.000000 27 H 2.287768 0.000000 28 H 5.359466 3.520149 0.000000 29 H 5.327917 3.493525 1.794498 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345863 1.243653 0.895447 2 7 0 -0.045678 0.748849 0.589780 3 6 0 -1.104519 1.320952 -0.076676 4 6 0 -2.260981 0.623019 -0.246125 5 6 0 -3.449799 0.853551 -0.810645 6 6 0 -4.402982 -0.120106 -0.771839 7 6 0 -4.163968 -1.316018 -0.174230 8 6 0 -2.958007 -1.544232 0.412457 9 6 0 -2.035825 -0.555998 0.345285 10 6 0 -0.762676 -0.440324 0.808344 11 8 0 -0.473082 -1.452683 1.366956 12 1 0 -2.780423 -2.498630 0.954305 13 1 0 -4.982510 -2.083325 -0.113161 14 1 0 -5.412389 0.068175 -1.217436 15 1 0 -3.706499 1.826796 -1.298760 16 8 0 -1.013808 2.434715 -0.535206 17 6 0 2.486525 0.432495 0.275665 18 6 0 2.279322 -0.632019 -0.494791 19 6 0 3.177978 -1.402327 -1.098852 20 6 0 4.457076 -1.047570 -0.904309 21 6 0 4.758559 0.004851 -0.119610 22 6 0 3.791509 0.745477 0.455199 23 1 0 4.064719 1.611301 1.086297 24 1 0 5.832803 0.268071 0.037837 25 1 0 5.251829 -1.627198 -1.384033 26 1 0 2.883003 -2.266789 -1.724294 27 1 0 1.315971 -0.961098 -0.688212 28 1 0 1.348967 2.322755 0.579334 29 1 0 1.450947 1.249312 2.013747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1223845 0.2413035 0.2196893 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1219.2374726457 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 2.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15773547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 557 512. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1285 249. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -783.321625768 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13158 -19.12857 -14.39608 -10.29630 -10.29517 Alpha occ. eigenvalues -- -10.26332 -10.20602 -10.20589 -10.20465 -10.20396 Alpha occ. eigenvalues -- -10.19861 -10.19294 -10.19203 -10.18635 -10.18321 Alpha occ. eigenvalues -- -10.17964 -10.17864 -10.16955 -1.08999 -1.05950 Alpha occ. eigenvalues -- -0.97328 -0.90764 -0.88802 -0.82890 -0.78292 Alpha occ. eigenvalues -- -0.77643 -0.76021 -0.72186 -0.65893 -0.65802 Alpha occ. eigenvalues -- -0.61414 -0.60499 -0.59866 -0.57334 -0.53784 Alpha occ. eigenvalues -- -0.52600 -0.51412 -0.49499 -0.48588 -0.47231 Alpha occ. eigenvalues -- -0.45717 -0.44426 -0.44310 -0.44248 -0.43590 Alpha occ. eigenvalues -- -0.43053 -0.41923 -0.40976 -0.40259 -0.38480 Alpha occ. eigenvalues -- -0.37797 -0.37655 -0.35906 -0.35170 -0.33376 Alpha occ. eigenvalues -- -0.28353 -0.27980 -0.27223 -0.27114 -0.26171 Alpha occ. eigenvalues -- -0.25948 -0.25367 Alpha virt. eigenvalues -- -0.06847 -0.03983 -0.00014 0.01230 0.05083 Alpha virt. eigenvalues -- 0.08317 0.08472 0.09224 0.10540 0.11874 Alpha virt. eigenvalues -- 0.12704 0.13832 0.14173 0.15989 0.16994 Alpha virt. eigenvalues -- 0.18042 0.19150 0.19439 0.19739 0.20660 Alpha virt. eigenvalues -- 0.22728 0.25714 0.26443 0.27580 0.28398 Alpha virt. eigenvalues -- 0.31286 0.31873 0.32255 0.33505 0.34791 Alpha virt. eigenvalues -- 0.35579 0.38203 0.39866 0.42056 0.44678 Alpha virt. eigenvalues -- 0.47867 0.49589 0.50216 0.51436 0.52975 Alpha virt. eigenvalues -- 0.53396 0.54694 0.55324 0.55975 0.56182 Alpha virt. eigenvalues -- 0.56398 0.57674 0.57904 0.58689 0.59534 Alpha virt. eigenvalues -- 0.60449 0.60625 0.60980 0.61111 0.61560 Alpha virt. eigenvalues -- 0.62331 0.62828 0.62972 0.63234 0.65280 Alpha virt. eigenvalues -- 0.65883 0.66541 0.67782 0.68901 0.69695 Alpha virt. eigenvalues -- 0.71153 0.71598 0.74521 0.75268 0.76312 Alpha virt. eigenvalues -- 0.78563 0.79746 0.80348 0.80684 0.82070 Alpha virt. eigenvalues -- 0.82147 0.82379 0.83124 0.84583 0.85334 Alpha virt. eigenvalues -- 0.85808 0.87040 0.89187 0.90036 0.92402 Alpha virt. eigenvalues -- 0.94089 0.94439 0.95553 0.97323 0.98019 Alpha virt. eigenvalues -- 1.00731 1.02050 1.02724 1.03604 1.04559 Alpha virt. eigenvalues -- 1.04804 1.07020 1.08456 1.11858 1.12141 Alpha virt. eigenvalues -- 1.13882 1.14342 1.16248 1.17028 1.20065 Alpha virt. eigenvalues -- 1.21200 1.22038 1.22514 1.23885 1.25787 Alpha virt. eigenvalues -- 1.27361 1.28882 1.30883 1.35789 1.38244 Alpha virt. eigenvalues -- 1.40020 1.40955 1.41896 1.43345 1.45124 Alpha virt. eigenvalues -- 1.46357 1.47344 1.49333 1.49491 1.49736 Alpha virt. eigenvalues -- 1.51315 1.52464 1.53592 1.55146 1.56170 Alpha virt. eigenvalues -- 1.62330 1.64802 1.69627 1.71849 1.75810 Alpha virt. eigenvalues -- 1.77281 1.77602 1.79726 1.80677 1.82135 Alpha virt. eigenvalues -- 1.84673 1.85079 1.86432 1.87191 1.88515 Alpha virt. eigenvalues -- 1.89181 1.90527 1.93106 1.93790 1.94755 Alpha virt. eigenvalues -- 1.96624 1.97256 1.98189 2.00475 2.03517 Alpha virt. eigenvalues -- 2.05358 2.06090 2.10538 2.11113 2.14639 Alpha virt. eigenvalues -- 2.15068 2.16162 2.17844 2.18964 2.22479 Alpha virt. eigenvalues -- 2.23041 2.24404 2.25282 2.25592 2.26668 Alpha virt. eigenvalues -- 2.28428 2.29701 2.31451 2.32982 2.33563 Alpha virt. eigenvalues -- 2.33818 2.34705 2.39942 2.42306 2.43692 Alpha virt. eigenvalues -- 2.47048 2.56091 2.57809 2.59152 2.60329 Alpha virt. eigenvalues -- 2.62447 2.62864 2.64084 2.67680 2.70738 Alpha virt. eigenvalues -- 2.71051 2.74441 2.76269 2.76766 2.77123 Alpha virt. eigenvalues -- 2.81624 2.82313 2.83359 2.84916 2.86851 Alpha virt. eigenvalues -- 2.90107 2.94553 2.95783 2.96891 3.03648 Alpha virt. eigenvalues -- 3.06092 3.14202 3.15915 3.31829 3.49832 Alpha virt. eigenvalues -- 3.55545 3.62006 4.05913 4.09447 4.09883 Alpha virt. eigenvalues -- 4.11960 4.12595 4.13522 4.16581 4.20413 Alpha virt. eigenvalues -- 4.26577 4.28449 4.35749 4.38807 4.42871 Alpha virt. eigenvalues -- 4.44536 4.62215 4.75560 4.83194 4.98342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161240 0.203763 -0.019165 0.004936 -0.000001 0.000000 2 N 0.203763 7.454598 0.198870 -0.106983 0.010421 -0.000050 3 C -0.019165 0.198870 4.738692 0.174949 -0.155673 0.014301 4 C 0.004936 -0.106983 0.174949 5.181974 0.425279 0.006135 5 C -0.000001 0.010421 -0.155673 0.425279 5.304892 0.461018 6 C 0.000000 -0.000050 0.014301 0.006135 0.461018 4.906009 7 C 0.000000 -0.000073 -0.002043 -0.046279 -0.011869 0.522335 8 C 0.000008 0.008591 0.027403 -0.071619 -0.092605 -0.015910 9 C 0.005034 -0.107089 0.046087 0.326168 -0.057482 -0.051839 10 C -0.016497 0.191646 -0.160767 0.045489 0.029230 -0.001755 11 O 0.005583 -0.078180 -0.002870 0.015267 -0.000547 -0.000026 12 H -0.000006 0.000146 -0.000130 0.005408 0.000324 0.004588 13 H -0.000000 0.000001 0.000028 0.001631 0.003687 -0.035259 14 H -0.000000 0.000001 -0.000207 0.001775 -0.034163 0.360256 15 H -0.000005 0.000127 -0.003497 -0.036528 0.345097 -0.043260 16 O 0.001711 -0.120277 0.616945 -0.108777 0.001827 0.000717 17 C 0.319479 -0.026185 -0.000137 -0.000193 0.000001 -0.000000 18 C -0.071816 -0.005281 0.001616 -0.000057 -0.000002 0.000000 19 C 0.008949 0.000005 -0.000011 0.000002 0.000000 0.000000 20 C -0.000020 -0.000013 -0.000001 0.000000 0.000000 -0.000000 21 C 0.006677 -0.000094 0.000000 -0.000000 0.000000 -0.000000 22 C -0.074309 0.002348 -0.000047 0.000001 0.000000 0.000000 23 H -0.008081 0.000086 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000175 0.000001 0.000000 0.000000 -0.000000 0.000000 25 H 0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H -0.000164 0.000010 0.000000 -0.000000 -0.000000 0.000000 27 H -0.020756 0.003725 0.000189 0.000016 -0.000001 0.000000 28 H 0.356437 -0.036741 0.001331 0.000820 -0.000018 -0.000000 29 H 0.360080 -0.035008 0.002099 -0.000142 0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000008 0.005034 -0.016497 0.005583 -0.000006 2 N -0.000073 0.008591 -0.107089 0.191646 -0.078180 0.000146 3 C -0.002043 0.027403 0.046087 -0.160767 -0.002870 -0.000130 4 C -0.046279 -0.071619 0.326168 0.045489 0.015267 0.005408 5 C -0.011869 -0.092605 -0.057482 0.029230 -0.000547 0.000324 6 C 0.522335 -0.015910 -0.051839 -0.001755 -0.000026 0.004588 7 C 4.920145 0.442442 0.011435 0.013894 0.001788 -0.043741 8 C 0.442442 5.250521 0.468524 -0.139403 -0.004065 0.350561 9 C 0.011435 0.468524 5.186429 0.242014 -0.159328 -0.034179 10 C 0.013894 -0.139403 0.242014 4.671537 0.584899 -0.005728 11 O 0.001788 -0.004065 -0.159328 0.584899 8.138397 0.010426 12 H -0.043741 0.350561 -0.034179 -0.005728 0.010426 0.552266 13 H 0.357573 -0.033525 0.001373 -0.000222 0.000001 -0.004669 14 H -0.038018 0.004102 0.001459 0.000025 0.000000 -0.000175 15 H 0.004787 0.000433 0.005930 -0.000203 0.000003 0.000026 16 O -0.000007 -0.000251 0.009165 -0.001870 -0.000057 0.000001 17 C -0.000000 -0.000003 -0.000180 -0.000814 -0.001255 0.000000 18 C 0.000000 -0.000007 -0.000064 0.001004 -0.000519 -0.000000 19 C 0.000000 0.000000 -0.000014 -0.000136 -0.000013 -0.000000 20 C -0.000000 0.000000 0.000000 -0.000005 -0.000001 -0.000000 21 C -0.000000 -0.000000 -0.000000 -0.000005 0.000001 -0.000000 22 C 0.000000 -0.000000 -0.000002 0.000056 -0.000022 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000035 -0.000328 0.004448 0.001646 -0.000001 28 H 0.000000 0.000004 -0.000090 0.002806 -0.000043 -0.000000 29 H -0.000000 -0.000001 -0.000037 -0.000940 0.000846 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000005 0.001711 0.319479 -0.071816 2 N 0.000001 0.000001 0.000127 -0.120277 -0.026185 -0.005281 3 C 0.000028 -0.000207 -0.003497 0.616945 -0.000137 0.001616 4 C 0.001631 0.001775 -0.036528 -0.108777 -0.000193 -0.000057 5 C 0.003687 -0.034163 0.345097 0.001827 0.000001 -0.000002 6 C -0.035259 0.360256 -0.043260 0.000717 -0.000000 0.000000 7 C 0.357573 -0.038018 0.004787 -0.000007 -0.000000 0.000000 8 C -0.033525 0.004102 0.000433 -0.000251 -0.000003 -0.000007 9 C 0.001373 0.001459 0.005930 0.009165 -0.000180 -0.000064 10 C -0.000222 0.000025 -0.000203 -0.001870 -0.000814 0.001004 11 O 0.000001 0.000000 0.000003 -0.000057 -0.001255 -0.000519 12 H -0.004669 -0.000175 0.000026 0.000001 0.000000 -0.000000 13 H 0.547612 -0.005349 -0.000167 -0.000000 0.000000 -0.000000 14 H -0.005349 0.551988 -0.005282 0.000002 0.000000 -0.000000 15 H -0.000167 -0.005282 0.567088 0.006354 0.000000 -0.000000 16 O -0.000000 0.000002 0.006354 8.121786 -0.000313 0.000079 17 C 0.000000 0.000000 0.000000 -0.000313 4.631341 0.580348 18 C -0.000000 -0.000000 -0.000000 0.000079 0.580348 4.938600 19 C 0.000000 -0.000000 -0.000000 0.000001 -0.020560 0.542102 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.050157 -0.029527 21 C -0.000000 0.000000 0.000000 0.000000 -0.022666 -0.068020 22 C 0.000000 0.000000 0.000000 -0.000014 0.530416 -0.012369 23 H 0.000000 0.000000 -0.000000 -0.000000 -0.053963 0.007069 24 H -0.000000 -0.000000 -0.000000 0.000000 0.003775 0.001035 25 H 0.000000 0.000000 0.000000 -0.000000 0.001850 0.006414 26 H -0.000000 0.000000 0.000000 -0.000000 0.004189 -0.036497 27 H 0.000000 0.000000 -0.000000 -0.000052 -0.057374 0.355472 28 H 0.000000 -0.000000 -0.000002 0.013058 -0.025303 0.000415 29 H -0.000000 0.000000 -0.000000 0.000179 -0.034077 0.001255 19 20 21 22 23 24 1 C 0.008949 -0.000020 0.006677 -0.074309 -0.008081 -0.000175 2 N 0.000005 -0.000013 -0.000094 0.002348 0.000086 0.000001 3 C -0.000011 -0.000001 0.000000 -0.000047 0.000000 0.000000 4 C 0.000002 0.000000 -0.000000 0.000001 -0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000014 0.000000 -0.000000 -0.000002 -0.000000 0.000000 10 C -0.000136 -0.000005 -0.000005 0.000056 0.000000 0.000000 11 O -0.000013 -0.000001 0.000001 -0.000022 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O 0.000001 -0.000000 0.000000 -0.000014 -0.000000 0.000000 17 C -0.020560 -0.050157 -0.022666 0.530416 -0.053963 0.003775 18 C 0.542102 -0.029527 -0.068020 -0.012369 0.007069 0.001035 19 C 4.853266 0.561848 -0.034863 -0.064823 0.000813 0.005268 20 C 0.561848 4.847406 0.569498 -0.024754 0.005468 -0.043491 21 C -0.034863 0.569498 4.851354 0.540042 -0.043305 0.360126 22 C -0.064823 -0.024754 0.540042 4.989823 0.358739 -0.039988 23 H 0.000813 0.005468 -0.043305 0.358739 0.596233 -0.006876 24 H 0.005268 -0.043491 0.360126 -0.039988 -0.006876 0.586145 25 H -0.045777 0.354165 -0.043292 0.004961 -0.000197 -0.007279 26 H 0.361323 -0.043463 0.004390 0.000818 0.000024 -0.000201 27 H -0.056915 0.009747 0.001074 0.010878 -0.000270 0.000026 28 H -0.000113 0.000029 -0.000046 -0.001649 0.001597 0.000001 29 H -0.000150 0.000036 -0.000174 -0.001553 0.002211 0.000001 25 26 27 28 29 1 C 0.000019 -0.000164 -0.020756 0.356437 0.360080 2 N -0.000000 0.000010 0.003725 -0.036741 -0.035008 3 C -0.000000 0.000000 0.000189 0.001331 0.002099 4 C 0.000000 -0.000000 0.000016 0.000820 -0.000142 5 C 0.000000 -0.000000 -0.000001 -0.000018 0.000001 6 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 -0.000000 0.000035 0.000004 -0.000001 9 C -0.000000 -0.000000 -0.000328 -0.000090 -0.000037 10 C 0.000000 0.000000 0.004448 0.002806 -0.000940 11 O 0.000000 -0.000000 0.001646 -0.000043 0.000846 12 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000002 -0.000000 16 O -0.000000 -0.000000 -0.000052 0.013058 0.000179 17 C 0.001850 0.004189 -0.057374 -0.025303 -0.034077 18 C 0.006414 -0.036497 0.355472 0.000415 0.001255 19 C -0.045777 0.361323 -0.056915 -0.000113 -0.000150 20 C 0.354165 -0.043463 0.009747 0.000029 0.000036 21 C -0.043292 0.004390 0.001074 -0.000046 -0.000174 22 C 0.004961 0.000818 0.010878 -0.001649 -0.001553 23 H -0.000197 0.000024 -0.000270 0.001597 0.002211 24 H -0.007279 -0.000201 0.000026 0.000001 0.000001 25 H 0.599668 -0.005522 -0.000452 -0.000000 -0.000000 26 H -0.005522 0.572581 -0.010012 0.000002 0.000002 27 H -0.000452 -0.010012 0.635298 0.000097 0.000338 28 H -0.000000 0.000002 0.000097 0.508759 -0.030500 29 H -0.000000 0.000002 0.000338 -0.030500 0.530435 Mulliken charges: 1 1 C -0.222923 2 N -0.558366 3 C 0.522037 4 C 0.180729 5 C -0.229419 6 C -0.127260 7 C -0.132370 8 C -0.195234 9 C 0.107014 10 C 0.541297 11 O -0.511930 12 H 0.164881 13 H 0.167283 14 H 0.163586 15 H 0.159099 16 O -0.540205 17 C 0.221780 18 C -0.211249 19 C -0.110203 20 C -0.156765 21 C -0.120696 22 C -0.218552 23 H 0.140451 24 H 0.141633 25 H 0.135441 26 H 0.152520 27 H 0.123172 28 H 0.209148 29 H 0.205100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191324 2 N -0.558366 3 C 0.522037 4 C 0.180729 5 C -0.070319 6 C 0.036326 7 C 0.034913 8 C -0.030353 9 C 0.107014 10 C 0.541297 11 O -0.511930 16 O -0.540205 17 C 0.221780 18 C -0.088076 19 C 0.042317 20 C -0.021325 21 C 0.020938 22 C -0.078101 Electronic spatial extent (au): = 4916.3526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3021 Y= -0.8257 Z= -0.3011 Tot= 1.5710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8829 YY= -106.3969 ZZ= -101.7058 XY= 7.5940 XZ= 2.7670 YZ= 9.6003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.1123 YY= -12.4018 ZZ= -7.7106 XY= 7.5940 XZ= 2.7670 YZ= 9.6003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.6330 YYY= -22.1456 ZZZ= 4.8049 XYY= 3.4531 XXY= -14.5662 XXZ= -15.2083 XZZ= -0.1985 YZZ= 6.8859 YYZ= 2.9465 XYZ= 16.9096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4561.1270 YYYY= -962.8061 ZZZZ= -417.2177 XXXY= 74.5314 XXXZ= 81.5267 YYYX= 50.9018 YYYZ= 26.3556 ZZZX= 6.4857 ZZZY= 7.4202 XXYY= -964.3916 XXZZ= -959.7850 YYZZ= -220.3715 XXYZ= 28.1927 YYXZ= -15.7476 ZZXY= -13.5215 N-N= 1.219237472646D+03 E-N=-4.261443953562D+03 KE= 7.783646012090D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003923466 -0.019351132 0.010378885 2 7 -0.033667836 0.005100594 0.045896590 3 6 0.115060628 -0.000353549 -0.099692505 4 6 -0.024547703 0.002020443 0.051552518 5 6 0.088200943 -0.003137069 0.021486585 6 6 0.037110503 -0.000119984 0.047874714 7 6 -0.032582133 -0.003320036 0.047569481 8 6 -0.063532330 -0.001125057 0.007266063 9 6 0.042852608 0.000967695 0.048027056 10 6 -0.090235544 -0.002581848 -0.065097193 11 8 -0.091343771 -0.000222342 -0.067959025 12 1 0.016687865 0.002453725 -0.004849080 13 1 0.009709851 0.002257785 -0.020787187 14 1 -0.008421850 0.001241766 -0.018563749 15 1 -0.018572660 0.001261396 -0.003503291 16 8 0.052398747 -0.002337715 -0.023563855 17 6 0.026284498 -0.041091422 0.011744197 18 6 -0.000177285 -0.000679324 0.075011190 19 6 -0.023526210 0.049306627 0.012271027 20 6 -0.031230470 0.061152478 -0.030345673 21 6 -0.002519723 0.007281435 -0.072492259 22 6 0.026700162 -0.057295359 -0.039892619 23 1 -0.003672285 0.007703519 0.004679457 24 1 0.002179222 -0.003533565 0.017708149 25 1 0.001275609 -0.003959540 -0.001905791 26 1 0.005213146 -0.010357710 -0.008367711 27 1 0.005984218 -0.010926976 0.042571845 28 1 -0.017217669 0.005878449 0.006873996 29 1 0.007666003 0.013766717 0.006108186 ------------------------------------------------------------------- Cartesian Forces: Max 0.115060628 RMS 0.036367480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122377410 RMS 0.029275186 Search for a local minimum. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00359 0.01033 0.01771 0.01976 Eigenvalues --- 0.02071 0.02299 0.02606 0.02624 0.02633 Eigenvalues --- 0.02649 0.02671 0.02688 0.02740 0.02747 Eigenvalues --- 0.02773 0.02782 0.02791 0.02815 0.02828 Eigenvalues --- 0.02846 0.02943 0.02983 0.03020 0.04302 Eigenvalues --- 0.06061 0.10367 0.13498 0.15965 0.15987 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.21989 0.21996 0.21998 Eigenvalues --- 0.22001 0.22617 0.23445 0.24534 0.24961 Eigenvalues --- 0.24994 0.24996 0.24998 0.24998 0.24999 Eigenvalues --- 0.29354 0.31116 0.31200 0.31237 0.31533 Eigenvalues --- 0.31631 0.31702 0.31852 0.32414 0.32918 Eigenvalues --- 0.33059 0.34308 0.41233 0.41848 0.44191 Eigenvalues --- 0.47693 0.48249 0.49802 0.50142 0.50361 Eigenvalues --- 0.52573 0.52812 0.53749 0.54719 0.55111 Eigenvalues --- 0.56242 0.57068 0.57974 0.59279 1.00966 Eigenvalues --- 1.08966 RFO step: Lambda=-2.13615176D-01 EMin= 2.60578848D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04155431 RMS(Int)= 0.00089173 Iteration 2 RMS(Cart)= 0.00144081 RMS(Int)= 0.00017073 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00017072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85007 -0.03435 0.00000 -0.03222 -0.03222 2.81785 R2 2.89271 -0.00936 0.00000 -0.00916 -0.00916 2.88355 R3 2.12491 -0.01904 0.00000 -0.01801 -0.01801 2.10690 R4 2.12262 -0.01685 0.00000 -0.01590 -0.01590 2.10672 R5 2.59974 0.04434 0.00000 0.02844 0.02890 2.62864 R6 2.65638 0.01620 0.00000 0.00968 0.01019 2.66657 R7 2.57255 0.09557 0.00000 0.06473 0.06453 2.63708 R8 2.28254 0.05704 0.00000 0.02314 0.02314 2.30568 R9 2.52483 0.05987 0.00000 0.03846 0.03841 2.56324 R10 2.52866 0.09027 0.00000 0.06126 0.06056 2.58922 R11 2.57591 0.03368 0.00000 0.02213 0.02214 2.59805 R12 2.11392 -0.01866 0.00000 -0.01745 -0.01745 2.09647 R13 2.56646 0.05332 0.00000 0.03377 0.03383 2.60029 R14 2.11523 -0.02027 0.00000 -0.01899 -0.01899 2.09625 R15 2.57074 0.04282 0.00000 0.02749 0.02753 2.59827 R16 2.12332 -0.02296 0.00000 -0.02167 -0.02167 2.10164 R17 2.55745 0.03731 0.00000 0.02506 0.02504 2.58249 R18 2.10092 -0.01691 0.00000 -0.01561 -0.01561 2.08531 R19 2.56941 0.12238 0.00000 0.08253 0.08238 2.65179 R20 2.25249 0.09401 0.00000 0.03580 0.03580 2.28829 R21 2.51392 0.07177 0.00000 0.04487 0.04494 2.55886 R22 2.55859 0.05640 0.00000 0.03680 0.03680 2.59538 R23 2.51117 0.07929 0.00000 0.04946 0.04953 2.56070 R24 1.95817 0.04280 0.00000 0.03360 0.03360 1.99177 R25 2.53519 0.06613 0.00000 0.04216 0.04216 2.57735 R26 2.09195 -0.01429 0.00000 -0.01306 -0.01306 2.07889 R27 2.54534 0.05567 0.00000 0.03509 0.03502 2.58036 R28 2.06814 -0.00299 0.00000 -0.00266 -0.00266 2.06547 R29 2.54526 0.05367 0.00000 0.03357 0.03350 2.57876 R30 2.11115 -0.01807 0.00000 -0.01686 -0.01686 2.09429 R31 2.08948 -0.00963 0.00000 -0.00879 -0.00879 2.08069 A1 2.01708 -0.00014 0.00000 -0.00046 -0.00047 2.01661 A2 1.83425 -0.00086 0.00000 -0.00197 -0.00198 1.83227 A3 1.86476 -0.00078 0.00000 -0.00069 -0.00069 1.86407 A4 1.97431 -0.00210 0.00000 -0.00354 -0.00354 1.97077 A5 1.91353 0.00238 0.00000 0.00401 0.00401 1.91754 A6 1.84917 0.00159 0.00000 0.00288 0.00289 1.85206 A7 2.30754 -0.05543 0.00000 -0.05567 -0.05617 2.25137 A8 2.36977 -0.04867 0.00000 -0.04845 -0.04894 2.32083 A9 1.60535 0.10410 0.00000 0.10414 0.10513 1.71048 A10 2.09547 -0.06403 0.00000 -0.06992 -0.06971 2.02576 A11 2.10547 0.02393 0.00000 0.02631 0.02621 2.13167 A12 2.08207 0.04011 0.00000 0.04364 0.04354 2.12561 A13 2.37461 -0.01882 0.00000 -0.02651 -0.02595 2.34866 A14 1.82738 0.01006 0.00000 0.01511 0.01436 1.84173 A15 2.08115 0.00876 0.00000 0.01140 0.01160 2.09275 A16 2.07936 -0.01012 0.00000 -0.00926 -0.00943 2.06992 A17 2.13965 0.00167 0.00000 0.00013 0.00022 2.13986 A18 2.06395 0.00846 0.00000 0.00916 0.00924 2.07320 A19 2.11583 0.00269 0.00000 0.00066 0.00059 2.11642 A20 2.09337 -0.00376 0.00000 -0.00354 -0.00350 2.08987 A21 2.07373 0.00108 0.00000 0.00290 0.00294 2.07667 A22 2.08691 0.01321 0.00000 0.01167 0.01162 2.09853 A23 2.09098 -0.00540 0.00000 -0.00419 -0.00417 2.08681 A24 2.10343 -0.00770 0.00000 -0.00725 -0.00723 2.09620 A25 2.04897 0.00040 0.00000 0.00072 0.00061 2.04958 A26 2.08956 0.00421 0.00000 0.00552 0.00558 2.09514 A27 2.14386 -0.00458 0.00000 -0.00617 -0.00611 2.13774 A28 2.15397 -0.01494 0.00000 -0.01516 -0.01496 2.13902 A29 1.80608 0.02611 0.00000 0.03316 0.03244 1.83852 A30 2.32302 -0.01117 0.00000 -0.01799 -0.01747 2.30555 A31 2.09050 -0.07624 0.00000 -0.08249 -0.08221 2.00829 A32 2.30156 -0.03420 0.00000 -0.03617 -0.03631 2.26525 A33 1.89109 0.11044 0.00000 0.11865 0.11851 2.00960 A34 2.14416 0.00142 0.00000 0.00095 0.00092 2.14507 A35 2.14365 -0.01892 0.00000 -0.02082 -0.02085 2.12280 A36 1.99533 0.01750 0.00000 0.01987 0.01994 2.01527 A37 2.24183 -0.03476 0.00000 -0.03667 -0.03654 2.20529 A38 2.10254 0.00600 0.00000 0.00322 0.00315 2.10569 A39 1.93881 0.02876 0.00000 0.03345 0.03339 1.97220 A40 2.01039 0.01722 0.00000 0.02209 0.02216 2.03255 A41 2.12857 -0.00919 0.00000 -0.01182 -0.01185 2.11671 A42 2.14418 -0.00802 0.00000 -0.01026 -0.01030 2.13388 A43 2.09960 -0.00328 0.00000 -0.00444 -0.00451 2.09510 A44 2.08147 0.00518 0.00000 0.00692 0.00695 2.08842 A45 2.10209 -0.00189 0.00000 -0.00247 -0.00244 2.09965 A46 2.11480 0.00040 0.00000 -0.00232 -0.00246 2.11234 A47 2.07308 0.00194 0.00000 0.00400 0.00407 2.07715 A48 2.09520 -0.00233 0.00000 -0.00167 -0.00160 2.09360 A49 2.10403 0.00295 0.00000 0.00153 0.00145 2.10548 A50 2.08846 -0.00003 0.00000 0.00116 0.00120 2.08966 A51 2.09066 -0.00292 0.00000 -0.00268 -0.00265 2.08801 D1 -2.04949 0.00193 0.00000 0.00431 0.00430 -2.04519 D2 1.04720 0.00396 0.00000 0.00741 0.00742 1.05461 D3 0.13991 -0.00155 0.00000 -0.00212 -0.00213 0.13778 D4 -3.04659 0.00048 0.00000 0.00098 0.00099 -3.04560 D5 2.09945 -0.00046 0.00000 -0.00003 -0.00003 2.09942 D6 -1.08704 0.00157 0.00000 0.00307 0.00308 -1.08396 D7 0.01179 -0.00077 0.00000 -0.00147 -0.00147 0.01032 D8 -3.14093 -0.00061 0.00000 -0.00124 -0.00124 3.14102 D9 -2.10374 0.00222 0.00000 0.00447 0.00447 -2.09927 D10 1.02673 0.00238 0.00000 0.00470 0.00470 1.03142 D11 2.11983 -0.00005 0.00000 0.00038 0.00038 2.12021 D12 -1.03289 0.00010 0.00000 0.00061 0.00061 -1.03228 D13 3.10764 0.00035 0.00000 0.00145 0.00142 3.10907 D14 -0.01339 -0.00084 0.00000 -0.00094 -0.00094 -0.01433 D15 -0.00262 0.00061 0.00000 0.00095 0.00097 -0.00165 D16 -3.12365 -0.00057 0.00000 -0.00143 -0.00140 -3.12505 D17 -3.10603 -0.00022 0.00000 -0.00120 -0.00119 -3.10722 D18 0.04562 -0.00034 0.00000 -0.00127 -0.00130 0.04432 D19 0.00229 -0.00051 0.00000 -0.00070 -0.00072 0.00158 D20 -3.12925 -0.00063 0.00000 -0.00078 -0.00082 -3.13007 D21 3.13237 -0.00023 0.00000 -0.00040 -0.00039 3.13198 D22 0.00220 -0.00065 0.00000 -0.00104 -0.00101 0.00119 D23 -0.02950 0.00077 0.00000 0.00177 0.00177 -0.02774 D24 3.12351 0.00034 0.00000 0.00113 0.00115 3.12466 D25 -3.13107 -0.00049 0.00000 -0.00093 -0.00091 -3.13198 D26 -0.01291 0.00023 0.00000 0.00055 0.00056 -0.01235 D27 -0.00213 -0.00006 0.00000 -0.00025 -0.00026 -0.00239 D28 3.11602 0.00067 0.00000 0.00123 0.00122 3.11724 D29 3.12711 0.00033 0.00000 0.00067 0.00067 3.12778 D30 -0.00044 0.00014 0.00000 0.00035 0.00035 -0.00008 D31 -0.00540 0.00021 0.00000 0.00046 0.00046 -0.00494 D32 -3.13295 0.00003 0.00000 0.00015 0.00015 -3.13280 D33 -0.00263 0.00032 0.00000 0.00066 0.00066 -0.00197 D34 3.11431 0.00095 0.00000 0.00194 0.00194 3.11625 D35 -3.12181 -0.00029 0.00000 -0.00065 -0.00065 -3.12246 D36 -0.00486 0.00034 0.00000 0.00063 0.00063 -0.00423 D37 0.01466 -0.00053 0.00000 -0.00107 -0.00107 0.01359 D38 3.09108 0.00123 0.00000 0.00257 0.00257 3.09366 D39 -3.10255 -0.00108 0.00000 -0.00225 -0.00226 -3.10481 D40 -0.02613 0.00068 0.00000 0.00139 0.00139 -0.02474 D41 -0.02115 0.00054 0.00000 0.00109 0.00109 -0.02006 D42 3.07868 0.00136 0.00000 0.00292 0.00292 3.08161 D43 -3.09710 -0.00134 0.00000 -0.00270 -0.00270 -3.09980 D44 0.00273 -0.00051 0.00000 -0.00087 -0.00086 0.00187 D45 0.01709 -0.00060 0.00000 -0.00102 -0.00100 0.01608 D46 3.13997 -0.00003 0.00000 -0.00013 -0.00014 3.13983 D47 -3.08135 -0.00169 0.00000 -0.00321 -0.00319 -3.08453 D48 0.04154 -0.00112 0.00000 -0.00232 -0.00233 0.03921 D49 -0.00132 0.00033 0.00000 0.00032 0.00031 -0.00101 D50 3.13238 -0.00011 0.00000 -0.00019 -0.00024 3.13214 D51 -3.12686 0.00011 0.00000 -0.00016 -0.00015 -3.12701 D52 0.00685 -0.00033 0.00000 -0.00066 -0.00070 0.00615 D53 3.12596 0.00022 0.00000 0.00051 0.00051 3.12647 D54 -0.02001 0.00039 0.00000 0.00088 0.00088 -0.01913 D55 -0.00537 0.00028 0.00000 0.00053 0.00053 -0.00485 D56 3.13185 0.00046 0.00000 0.00090 0.00089 3.13274 D57 -3.13356 -0.00008 0.00000 -0.00018 -0.00018 -3.13374 D58 0.01731 -0.00023 0.00000 -0.00052 -0.00052 0.01679 D59 -0.00223 -0.00001 0.00000 -0.00005 -0.00006 -0.00229 D60 -3.13454 -0.00016 0.00000 -0.00039 -0.00040 -3.13494 D61 -0.00565 0.00010 0.00000 0.00026 0.00026 -0.00539 D62 -3.13696 -0.00019 0.00000 -0.00034 -0.00034 -3.13730 D63 3.13998 -0.00003 0.00000 -0.00004 -0.00004 3.13994 D64 0.00867 -0.00031 0.00000 -0.00064 -0.00064 0.00803 D65 0.02431 -0.00076 0.00000 -0.00154 -0.00154 0.02277 D66 -3.12522 -0.00030 0.00000 -0.00064 -0.00064 -3.12586 D67 -3.12767 -0.00048 0.00000 -0.00094 -0.00094 -3.12861 D68 0.00598 -0.00002 0.00000 -0.00004 -0.00004 0.00594 D69 -0.03273 0.00110 0.00000 0.00222 0.00221 -0.03052 D70 3.12493 0.00061 0.00000 0.00116 0.00115 3.12608 D71 3.11690 0.00061 0.00000 0.00126 0.00126 3.11816 D72 -0.00863 0.00011 0.00000 0.00020 0.00020 -0.00842 D73 0.02095 -0.00050 0.00000 -0.00112 -0.00113 0.01982 D74 -3.12994 -0.00034 0.00000 -0.00076 -0.00077 -3.13071 D75 -3.13692 0.00004 0.00000 -0.00000 -0.00001 -3.13693 D76 -0.00462 0.00020 0.00000 0.00036 0.00035 -0.00426 Item Value Threshold Converged? Maximum Force 0.122377 0.000450 NO RMS Force 0.029275 0.000300 NO Maximum Displacement 0.266396 0.001800 NO RMS Displacement 0.041568 0.001200 NO Predicted change in Energy=-8.935116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011706 0.003970 0.032522 2 7 0 -0.016682 0.000414 1.523651 3 6 0 1.061499 0.000592 2.402540 4 6 0 0.745118 0.037460 3.761186 5 6 0 1.470096 0.040972 4.907589 6 6 0 0.801887 0.072764 6.108688 7 6 0 -0.572821 0.102957 6.160460 8 6 0 -1.309957 0.085709 4.999938 9 6 0 -0.623615 0.062456 3.818422 10 6 0 -1.051516 0.039092 2.482190 11 8 0 -2.252335 0.045913 2.326331 12 1 0 -2.412006 0.052737 5.045889 13 1 0 -1.085395 0.081931 7.147214 14 1 0 1.375217 0.051790 7.058093 15 1 0 2.578679 -0.001288 4.913965 16 8 0 2.217311 -0.010857 2.011837 17 6 0 -0.640986 1.228945 -0.624624 18 6 0 -1.162167 2.257978 0.084619 19 6 0 -1.720871 3.382732 -0.424278 20 6 0 -1.752519 3.483840 -1.784031 21 6 0 -1.261826 2.470383 -2.556445 22 6 0 -0.702595 1.361861 -1.990207 23 1 0 -0.304737 0.562981 -2.635049 24 1 0 -1.309611 2.563923 -3.659708 25 1 0 -2.178133 4.376109 -2.250252 26 1 0 -2.116769 4.171409 0.232590 27 1 0 -1.164862 2.237297 1.138414 28 1 0 1.056378 -0.141035 -0.252479 29 1 0 -0.546939 -0.917941 -0.293747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.491142 0.000000 3 C 2.601685 1.391014 0.000000 4 C 3.804844 2.363953 1.395484 0.000000 5 C 5.095428 3.696375 2.538475 1.356410 0.000000 6 C 6.130779 4.658095 3.715930 2.348454 1.374828 7 C 6.154370 4.671167 4.099201 2.738206 2.397298 8 C 5.134915 3.710041 3.518171 2.400035 2.781947 9 C 3.835478 2.374488 2.201854 1.370158 2.360164 10 C 2.661448 1.411089 2.114866 2.205386 3.498728 11 O 3.206826 2.375817 3.315020 3.323192 4.529836 12 H 5.558567 4.259868 4.365233 3.408538 3.884583 13 H 7.195674 5.724793 5.208426 3.849409 3.398255 14 H 7.161319 5.707019 4.666392 3.356610 2.152623 15 H 5.526175 4.269676 2.934126 2.166183 1.109406 16 O 2.981011 2.286740 1.220115 2.286899 2.991053 17 C 1.525909 2.552280 3.683888 4.751447 6.039316 18 C 2.531170 2.911966 3.925970 4.699530 5.924945 19 C 3.813914 4.258962 5.212615 5.898309 7.055384 20 C 4.294158 5.107656 6.130179 6.990362 8.186353 21 C 3.787973 4.929332 6.007432 7.061118 8.311272 22 C 2.532317 3.830302 4.925577 6.076877 7.351526 23 H 2.741222 4.206453 5.249780 6.503091 7.766204 24 H 4.676589 5.925408 6.995977 8.103987 9.353643 25 H 5.387027 6.169353 7.161623 7.969106 9.128947 26 H 4.673207 4.845039 5.675015 6.142550 7.195953 27 H 2.745999 2.543692 3.399640 3.919980 5.096424 28 H 1.114924 2.079929 2.658798 4.029670 5.179825 29 H 1.114830 2.104159 3.271198 4.361729 5.660551 6 7 8 9 10 6 C 0.000000 7 C 1.376014 0.000000 8 C 2.385242 1.374947 0.000000 9 C 2.697681 2.342938 1.366596 0.000000 10 C 4.072803 3.709838 2.531407 1.403269 0.000000 11 O 4.861606 4.186235 2.835107 2.208922 1.210911 12 H 3.385123 2.151138 1.103500 2.169127 2.902357 13 H 2.154172 1.112141 2.158990 3.360725 4.665345 14 H 1.109287 2.145511 3.383388 3.806693 5.179584 15 H 2.142390 3.390659 3.890559 3.385110 4.369608 16 O 4.335274 5.000886 4.623818 3.367490 3.302871 17 C 6.982559 6.878217 5.778427 4.593655 3.352101 18 C 6.702394 6.473584 5.375961 4.364819 3.268646 19 C 7.745956 7.445382 6.360922 5.498064 4.480571 20 C 8.969696 8.714184 7.600355 6.660915 5.527960 21 C 9.224533 9.058910 7.923882 6.844294 5.598503 22 C 8.337706 8.248336 7.131590 5.952719 4.676943 23 H 8.827110 8.811610 7.715652 6.480703 5.197910 24 H 10.299799 10.150612 9.007276 7.915199 6.645622 25 H 9.862615 9.569583 8.469150 7.606112 6.517283 26 H 7.736018 7.353619 6.330205 5.654308 4.824055 27 H 5.766882 5.488795 4.422867 3.493613 2.578893 28 H 6.369844 6.621148 5.765313 4.408630 3.457466 29 H 6.617552 6.534500 5.441746 4.228119 2.979317 11 12 13 14 15 11 O 0.000000 12 H 2.724250 0.000000 13 H 4.960238 2.485220 0.000000 14 H 5.962277 4.288593 2.462410 0.000000 15 H 5.480581 4.992721 4.291825 2.459354 0.000000 16 O 4.481056 5.535350 6.106437 5.116419 2.924555 17 C 3.564288 6.055964 7.868584 8.029628 6.523472 18 C 3.332713 5.571301 7.390625 7.741765 6.513125 19 C 4.356910 6.441216 8.284118 8.755959 7.644250 20 C 5.381843 7.671715 9.580459 9.987235 8.704513 21 C 5.540818 8.059988 9.994840 10.258797 8.755893 22 C 4.771364 7.358162 9.234567 9.375784 7.764826 23 H 5.354978 7.981087 9.825147 9.850918 8.100624 24 H 6.562147 9.127363 11.090543 11.330948 9.757407 25 H 6.300890 8.484098 10.389726 10.861460 9.649604 26 H 4.628375 6.341804 8.099358 8.703604 7.834150 27 H 2.719542 4.647153 6.384168 6.802283 5.768895 28 H 4.199142 6.335609 7.706644 7.320062 5.387863 29 H 3.271421 5.738676 7.527123 7.660588 6.142475 16 17 18 19 20 16 O 0.000000 17 C 4.081409 0.000000 18 C 4.503627 1.354092 0.000000 19 C 5.741113 2.417662 1.355064 0.000000 20 C 6.510075 2.768444 2.311516 1.363875 0.000000 21 C 6.255409 2.378768 2.651464 2.364157 1.365466 22 C 5.140677 1.373418 2.306325 2.751897 2.376477 23 H 5.318230 2.144383 3.317347 3.852783 3.369231 24 H 7.157870 3.382449 3.759698 3.362676 2.135551 25 H 7.531985 3.861363 3.312142 2.128395 1.093001 26 H 6.280233 3.401595 2.143451 1.100101 2.161525 27 H 4.154054 2.097504 1.054001 2.015731 3.231083 28 H 2.547909 2.212777 3.284941 4.489939 4.834798 29 H 3.712088 2.174268 3.257011 4.459926 4.801046 21 22 23 24 25 21 C 0.000000 22 C 1.364619 0.000000 23 H 2.135504 1.101055 0.000000 24 H 1.108253 2.144914 2.462411 0.000000 25 H 2.136625 3.366085 4.265867 2.454570 0.000000 26 H 3.376853 3.851529 4.952532 4.287832 2.492021 27 H 3.703472 3.281516 4.216891 4.811404 4.133314 28 H 4.183519 2.893506 2.832828 4.952163 5.904045 29 H 4.136617 2.845998 2.780915 4.902524 5.875003 26 27 28 29 26 H 0.000000 27 H 2.338254 0.000000 28 H 5.375995 3.539061 0.000000 29 H 5.351904 3.519721 1.782109 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307661 1.206339 0.913433 2 7 0 -0.066645 0.715898 0.606425 3 6 0 -1.097980 1.364727 -0.064613 4 6 0 -2.272916 0.632117 -0.238336 5 6 0 -3.477137 0.885560 -0.808834 6 6 0 -4.436295 -0.099153 -0.786306 7 6 0 -4.191705 -1.321021 -0.202673 8 6 0 -2.976503 -1.575282 0.388185 9 6 0 -2.036302 -0.584411 0.345964 10 6 0 -0.724701 -0.510436 0.839315 11 8 0 -0.332184 -1.504721 1.408202 12 1 0 -2.803361 -2.534929 0.904722 13 1 0 -5.002703 -2.080821 -0.159704 14 1 0 -5.435891 0.096144 -1.225835 15 1 0 -3.724629 1.861840 -1.274028 16 8 0 -0.979091 2.500327 -0.494681 17 6 0 2.446101 0.417769 0.272724 18 6 0 2.238579 -0.650511 -0.533053 19 6 0 3.192883 -1.388874 -1.149755 20 6 0 4.485782 -1.009573 -0.938340 21 6 0 4.762913 0.047073 -0.119076 22 6 0 3.761006 0.761095 0.471297 23 1 0 4.010337 1.615380 1.119642 24 1 0 5.820264 0.331340 0.052461 25 1 0 5.296825 -1.559594 -1.422426 26 1 0 2.928705 -2.241583 -1.792654 27 1 0 1.261189 -0.989620 -0.734632 28 1 0 1.303154 2.281033 0.616671 29 1 0 1.414523 1.192163 2.023039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0860495 0.2402485 0.2184685 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1207.9820491698 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999947 -0.010175 -0.000949 -0.001501 Ang= -1.18 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. Inv3: Mode=1 IEnd= 16384707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 2327 417. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1750 940. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -783.405139872 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0079 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001128771 -0.016055688 0.009720880 2 7 -0.020050449 0.005038608 0.041186580 3 6 0.083247436 0.001196520 -0.071485951 4 6 -0.031583412 0.001455908 0.033230418 5 6 0.057250436 -0.002229823 0.009526847 6 6 0.019709635 0.000086634 0.032838570 7 6 -0.018117836 -0.003657431 0.031660743 8 6 -0.040760742 -0.001295132 0.003003558 9 6 0.034376547 0.000229493 0.023253723 10 6 -0.068408507 -0.003266170 -0.038936018 11 8 -0.032639068 -0.000626019 -0.039791355 12 1 0.011512240 0.002232175 -0.003886607 13 1 0.007026208 0.002063797 -0.015041893 14 1 -0.006437423 0.001084507 -0.013379325 15 1 -0.014172034 0.001006541 -0.003398603 16 8 0.019544255 -0.001635099 -0.012988271 17 6 0.015542787 -0.021033086 0.005226840 18 6 -0.002359757 0.003841951 0.050049953 19 6 -0.011960836 0.026482295 0.001327382 20 6 -0.020007983 0.038283872 -0.016367315 21 6 -0.000517579 0.004361027 -0.046171208 22 6 0.016892533 -0.037460118 -0.023016770 23 1 -0.002776092 0.005832250 0.003782427 24 1 0.001527180 -0.002453935 0.013014719 25 1 0.001047458 -0.003474618 -0.000741948 26 1 0.003709787 -0.007272274 -0.005633368 27 1 0.004335480 -0.007449099 0.025384370 28 1 -0.012142260 0.004800899 0.004367334 29 1 0.005083224 0.009912016 0.003264289 ------------------------------------------------------------------- Cartesian Forces: Max 0.083247436 RMS 0.023599419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065992746 RMS 0.016937413 Search for a local minimum. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.35D-02 DEPred=-8.94D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0105D-01 Trust test= 9.35D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.572 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90626. Iteration 1 RMS(Cart)= 0.07750019 RMS(Int)= 0.00384680 Iteration 2 RMS(Cart)= 0.00666187 RMS(Int)= 0.00097417 Iteration 3 RMS(Cart)= 0.00006494 RMS(Int)= 0.00097284 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81785 -0.02422 -0.06143 0.00000 -0.06143 2.75642 R2 2.88355 -0.00546 -0.01747 0.00000 -0.01747 2.86608 R3 2.10690 -0.01337 -0.03433 0.00000 -0.03433 2.07257 R4 2.10672 -0.01159 -0.03030 0.00000 -0.03030 2.07642 R5 2.62864 0.02096 0.05509 0.00000 0.05802 2.68665 R6 2.66657 0.00352 0.01942 0.00000 0.02246 2.68903 R7 2.63708 0.06017 0.12302 0.00000 0.12188 2.75896 R8 2.30568 0.02269 0.04411 0.00000 0.04411 2.34980 R9 2.56324 0.03375 0.07322 0.00000 0.07299 2.63623 R10 2.58922 0.04279 0.11544 0.00000 0.11146 2.70068 R11 2.59805 0.02293 0.04221 0.00000 0.04232 2.64037 R12 2.09647 -0.01422 -0.03326 0.00000 -0.03326 2.06321 R13 2.60029 0.02968 0.06449 0.00000 0.06482 2.66511 R14 2.09625 -0.01480 -0.03619 0.00000 -0.03619 2.06006 R15 2.59827 0.02610 0.05249 0.00000 0.05272 2.65100 R16 2.10164 -0.01662 -0.04132 0.00000 -0.04132 2.06033 R17 2.58249 0.02099 0.04774 0.00000 0.04763 2.63012 R18 2.08531 -0.01173 -0.02976 0.00000 -0.02976 2.05556 R19 2.65179 0.06538 0.15704 0.00000 0.15596 2.80775 R20 2.28829 0.03749 0.06824 0.00000 0.06824 2.35653 R21 2.55886 0.04333 0.08567 0.00000 0.08602 2.64489 R22 2.59538 0.03238 0.07014 0.00000 0.07012 2.66550 R23 2.56070 0.04630 0.09442 0.00000 0.09480 2.65550 R24 1.99177 0.02551 0.06406 0.00000 0.06406 2.05583 R25 2.57735 0.03710 0.08037 0.00000 0.08039 2.65774 R26 2.07889 -0.00991 -0.02490 0.00000 -0.02490 2.05399 R27 2.58036 0.03305 0.06675 0.00000 0.06640 2.64676 R28 2.06547 -0.00293 -0.00508 0.00000 -0.00508 2.06040 R29 2.57876 0.03149 0.06386 0.00000 0.06349 2.64224 R30 2.09429 -0.01323 -0.03213 0.00000 -0.03213 2.06216 R31 2.08069 -0.00745 -0.01675 0.00000 -0.01675 2.06394 A1 2.01661 0.00294 -0.00090 0.00000 -0.00093 2.01569 A2 1.83227 -0.00096 -0.00377 0.00000 -0.00381 1.82846 A3 1.86407 -0.00079 -0.00132 0.00000 -0.00133 1.86274 A4 1.97077 -0.00364 -0.00675 0.00000 -0.00678 1.96399 A5 1.91754 0.00084 0.00764 0.00000 0.00765 1.92518 A6 1.85206 0.00160 0.00550 0.00000 0.00552 1.85758 A7 2.25137 -0.03513 -0.10707 0.00000 -0.10973 2.14164 A8 2.32083 -0.03085 -0.09329 0.00000 -0.09595 2.22489 A9 1.71048 0.06599 0.20040 0.00000 0.20573 1.91620 A10 2.02576 -0.04382 -0.13289 0.00000 -0.13148 1.89428 A11 2.13167 0.01492 0.04995 0.00000 0.04924 2.18092 A12 2.12561 0.02891 0.08300 0.00000 0.08229 2.20790 A13 2.34866 -0.01328 -0.04947 0.00000 -0.04630 2.30236 A14 1.84173 0.00731 0.02737 0.00000 0.02310 1.86484 A15 2.09275 0.00597 0.02211 0.00000 0.02320 2.11595 A16 2.06992 -0.00667 -0.01798 0.00000 -0.01893 2.05099 A17 2.13986 -0.00012 0.00041 0.00000 0.00088 2.14074 A18 2.07320 0.00680 0.01762 0.00000 0.01809 2.09129 A19 2.11642 0.00075 0.00112 0.00000 0.00075 2.11716 A20 2.08987 -0.00181 -0.00667 0.00000 -0.00649 2.08339 A21 2.07667 0.00108 0.00560 0.00000 0.00578 2.08245 A22 2.09853 0.00649 0.02215 0.00000 0.02190 2.12043 A23 2.08681 -0.00245 -0.00795 0.00000 -0.00784 2.07897 A24 2.09620 -0.00394 -0.01378 0.00000 -0.01368 2.08252 A25 2.04958 -0.00046 0.00116 0.00000 0.00048 2.05005 A26 2.09514 0.00374 0.01064 0.00000 0.01097 2.10611 A27 2.13774 -0.00325 -0.01165 0.00000 -0.01132 2.12643 A28 2.13902 -0.00607 -0.02851 0.00000 -0.02736 2.11166 A29 1.83852 0.01496 0.06183 0.00000 0.05765 1.89616 A30 2.30555 -0.00889 -0.03331 0.00000 -0.03028 2.27527 A31 2.00829 -0.04445 -0.15671 0.00000 -0.15500 1.85329 A32 2.26525 -0.01813 -0.06921 0.00000 -0.07006 2.19519 A33 2.00960 0.06257 0.22592 0.00000 0.22506 2.23466 A34 2.14507 0.00311 0.00175 0.00000 0.00158 2.14665 A35 2.12280 -0.01527 -0.03975 0.00000 -0.03992 2.08288 A36 2.01527 0.01216 0.03800 0.00000 0.03835 2.05361 A37 2.20529 -0.02383 -0.06965 0.00000 -0.06893 2.13636 A38 2.10569 0.00377 0.00601 0.00000 0.00565 2.11134 A39 1.97220 0.02007 0.06364 0.00000 0.06328 2.03548 A40 2.03255 0.01316 0.04224 0.00000 0.04264 2.07519 A41 2.11671 -0.00695 -0.02259 0.00000 -0.02279 2.09392 A42 2.13388 -0.00621 -0.01964 0.00000 -0.01984 2.11404 A43 2.09510 -0.00244 -0.00859 0.00000 -0.00894 2.08616 A44 2.08842 0.00349 0.01325 0.00000 0.01342 2.10184 A45 2.09965 -0.00104 -0.00465 0.00000 -0.00448 2.09517 A46 2.11234 -0.00072 -0.00468 0.00000 -0.00542 2.10693 A47 2.07715 0.00206 0.00776 0.00000 0.00812 2.08527 A48 2.09360 -0.00134 -0.00305 0.00000 -0.00268 2.09091 A49 2.10548 0.00169 0.00277 0.00000 0.00238 2.10786 A50 2.08966 -0.00010 0.00228 0.00000 0.00248 2.09213 A51 2.08801 -0.00159 -0.00505 0.00000 -0.00485 2.08316 D1 -2.04519 0.00245 0.00820 0.00000 0.00817 -2.03702 D2 1.05461 0.00432 0.01414 0.00000 0.01415 1.06877 D3 0.13778 -0.00105 -0.00405 0.00000 -0.00407 0.13371 D4 -3.04560 0.00083 0.00188 0.00000 0.00191 -3.04369 D5 2.09942 0.00001 -0.00006 0.00000 -0.00009 2.09933 D6 -1.08396 0.00189 0.00587 0.00000 0.00590 -1.07807 D7 0.01032 -0.00042 -0.00279 0.00000 -0.00278 0.00754 D8 3.14102 -0.00046 -0.00236 0.00000 -0.00235 3.13866 D9 -2.09927 0.00153 0.00852 0.00000 0.00850 -2.09077 D10 1.03142 0.00150 0.00895 0.00000 0.00893 1.04035 D11 2.12021 0.00127 0.00073 0.00000 0.00075 2.12096 D12 -1.03228 0.00124 0.00117 0.00000 0.00117 -1.03110 D13 3.10907 0.00061 0.00271 0.00000 0.00257 3.11164 D14 -0.01433 -0.00042 -0.00180 0.00000 -0.00182 -0.01616 D15 -0.00165 0.00040 0.00184 0.00000 0.00190 0.00025 D16 -3.12505 -0.00063 -0.00267 0.00000 -0.00250 -3.12755 D17 -3.10722 -0.00054 -0.00227 0.00000 -0.00221 -3.10942 D18 0.04432 -0.00044 -0.00248 0.00000 -0.00270 0.04162 D19 0.00158 -0.00031 -0.00136 0.00000 -0.00143 0.00015 D20 -3.13007 -0.00020 -0.00157 0.00000 -0.00192 -3.13199 D21 3.13198 -0.00016 -0.00075 0.00000 -0.00067 3.13131 D22 0.00119 -0.00040 -0.00193 0.00000 -0.00174 -0.00055 D23 -0.02774 0.00072 0.00337 0.00000 0.00339 -0.02434 D24 3.12466 0.00047 0.00219 0.00000 0.00232 3.12698 D25 -3.13198 -0.00034 -0.00174 0.00000 -0.00165 -3.13363 D26 -0.01235 0.00032 0.00107 0.00000 0.00113 -0.01122 D27 -0.00239 -0.00009 -0.00049 0.00000 -0.00054 -0.00293 D28 3.11724 0.00057 0.00232 0.00000 0.00225 3.11948 D29 3.12778 0.00021 0.00128 0.00000 0.00128 3.12905 D30 -0.00008 0.00013 0.00068 0.00000 0.00072 0.00064 D31 -0.00494 0.00016 0.00088 0.00000 0.00087 -0.00407 D32 -3.13280 0.00007 0.00028 0.00000 0.00031 -3.13249 D33 -0.00197 0.00028 0.00125 0.00000 0.00126 -0.00071 D34 3.11625 0.00085 0.00370 0.00000 0.00369 3.11994 D35 -3.12246 -0.00027 -0.00124 0.00000 -0.00124 -3.12369 D36 -0.00423 0.00030 0.00121 0.00000 0.00120 -0.00304 D37 0.01359 -0.00047 -0.00204 0.00000 -0.00205 0.01153 D38 3.09366 0.00114 0.00491 0.00000 0.00493 3.09859 D39 -3.10481 -0.00100 -0.00430 0.00000 -0.00432 -3.10913 D40 -0.02474 0.00062 0.00265 0.00000 0.00266 -0.02208 D41 -0.02006 0.00047 0.00208 0.00000 0.00207 -0.01799 D42 3.08161 0.00129 0.00557 0.00000 0.00560 3.08720 D43 -3.09980 -0.00121 -0.00514 0.00000 -0.00514 -3.10494 D44 0.00187 -0.00039 -0.00165 0.00000 -0.00161 0.00026 D45 0.01608 -0.00042 -0.00191 0.00000 -0.00182 0.01426 D46 3.13983 -0.00009 -0.00027 0.00000 -0.00036 3.13946 D47 -3.08453 -0.00143 -0.00608 0.00000 -0.00595 -3.09048 D48 0.03921 -0.00110 -0.00444 0.00000 -0.00449 0.03472 D49 -0.00101 0.00016 0.00060 0.00000 0.00051 -0.00050 D50 3.13214 -0.00031 -0.00046 0.00000 -0.00078 3.13136 D51 -3.12701 -0.00001 -0.00028 0.00000 -0.00026 -3.12726 D52 0.00615 -0.00047 -0.00133 0.00000 -0.00155 0.00460 D53 3.12647 0.00011 0.00097 0.00000 0.00097 3.12744 D54 -0.01913 0.00037 0.00168 0.00000 0.00168 -0.01745 D55 -0.00485 0.00030 0.00100 0.00000 0.00100 -0.00385 D56 3.13274 0.00056 0.00171 0.00000 0.00170 3.13445 D57 -3.13374 -0.00003 -0.00035 0.00000 -0.00035 -3.13410 D58 0.01679 -0.00015 -0.00100 0.00000 -0.00102 0.01577 D59 -0.00229 -0.00010 -0.00011 0.00000 -0.00014 -0.00242 D60 -3.13494 -0.00022 -0.00076 0.00000 -0.00080 -3.13574 D61 -0.00539 0.00010 0.00050 0.00000 0.00051 -0.00488 D62 -3.13730 -0.00014 -0.00065 0.00000 -0.00065 -3.13794 D63 3.13994 -0.00012 -0.00007 0.00000 -0.00007 3.13987 D64 0.00803 -0.00036 -0.00122 0.00000 -0.00122 0.00681 D65 0.02277 -0.00072 -0.00294 0.00000 -0.00295 0.01982 D66 -3.12586 -0.00029 -0.00122 0.00000 -0.00124 -3.12710 D67 -3.12861 -0.00048 -0.00180 0.00000 -0.00180 -3.13041 D68 0.00594 -0.00006 -0.00008 0.00000 -0.00008 0.00586 D69 -0.03052 0.00100 0.00421 0.00000 0.00418 -0.02634 D70 3.12608 0.00056 0.00220 0.00000 0.00215 3.12823 D71 3.11816 0.00056 0.00240 0.00000 0.00240 3.12056 D72 -0.00842 0.00012 0.00038 0.00000 0.00037 -0.00806 D73 0.01982 -0.00045 -0.00215 0.00000 -0.00219 0.01763 D74 -3.13071 -0.00032 -0.00147 0.00000 -0.00150 -3.13220 D75 -3.13693 0.00003 -0.00002 0.00000 -0.00006 -3.13698 D76 -0.00426 0.00016 0.00067 0.00000 0.00064 -0.00363 Item Value Threshold Converged? Maximum Force 0.065993 0.000450 NO RMS Force 0.016937 0.000300 NO Maximum Displacement 0.532261 0.001800 NO RMS Displacement 0.079500 0.001200 NO Predicted change in Energy=-3.972066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036419 0.012041 0.102022 2 7 0 -0.050962 0.002427 1.560553 3 6 0 1.137595 0.004334 2.340682 4 6 0 0.766136 0.034382 3.752298 5 6 0 1.532732 0.037200 4.917819 6 6 0 0.852231 0.060667 6.137900 7 6 0 -0.556941 0.081633 6.190704 8 6 0 -1.334332 0.066032 5.023057 9 6 0 -0.661950 0.051163 3.804536 10 6 0 -1.188308 0.030570 2.415250 11 8 0 -2.378990 0.026637 2.044671 12 1 0 -2.420065 0.031671 5.079725 13 1 0 -1.051829 0.058682 7.161923 14 1 0 1.420994 0.042938 7.067733 15 1 0 2.623968 0.004324 4.905294 16 8 0 2.292418 -0.002316 1.879673 17 6 0 -0.652477 1.235627 -0.548813 18 6 0 -1.194472 2.297474 0.184428 19 6 0 -1.747362 3.433127 -0.431422 20 6 0 -1.752157 3.510289 -1.835710 21 6 0 -1.230806 2.449499 -2.587112 22 6 0 -0.678307 1.330886 -1.955878 23 1 0 -0.270050 0.520355 -2.563537 24 1 0 -1.246383 2.504750 -3.676851 25 1 0 -2.162567 4.385988 -2.339201 26 1 0 -2.154656 4.236592 0.176819 27 1 0 -1.208594 2.277141 1.272046 28 1 0 1.018213 -0.121375 -0.167844 29 1 0 -0.558520 -0.897643 -0.225448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458635 0.000000 3 C 2.527839 1.421715 0.000000 4 C 3.737527 2.339320 1.459981 0.000000 5 C 5.065054 3.712214 2.607460 1.395033 0.000000 6 C 6.101139 4.665969 3.808342 2.387300 1.397223 7 C 6.111288 4.658390 4.207148 2.774633 2.447232 8 C 5.089606 3.693240 3.648200 2.455157 2.869140 9 C 3.755188 2.326187 2.320220 1.429139 2.460939 10 C 2.584225 1.422975 2.327246 2.368029 3.696884 11 O 3.043310 2.377956 3.529092 3.578808 4.853520 12 H 5.519029 4.242415 4.489994 3.451658 3.956115 13 H 7.132702 5.690364 5.295365 3.864082 3.422926 14 H 7.116611 5.700643 4.735696 3.379501 2.152824 15 H 5.490824 4.282820 2.964210 2.186743 1.091803 16 O 2.929801 2.365013 1.243459 2.416114 3.131934 17 C 1.516666 2.516351 3.615193 4.685617 6.007947 18 C 2.563412 2.910082 3.917456 4.657818 5.911977 19 C 3.862087 4.314561 5.269170 5.947491 7.134824 20 C 4.351586 5.170470 6.171275 7.046245 8.274237 21 C 3.820890 4.958156 5.989266 7.071681 8.353461 22 C 2.527117 3.810990 4.849502 6.029146 7.335531 23 H 2.723632 4.162254 5.128266 6.418693 7.710651 24 H 4.685882 5.926301 6.938741 8.083638 9.363793 25 H 5.441644 6.235588 7.210497 8.038665 9.232092 26 H 4.726453 4.926297 5.782147 6.242887 7.328629 27 H 2.805999 2.568593 3.436893 3.883449 5.081718 28 H 1.096757 2.036128 2.514510 3.931325 5.114083 29 H 1.098795 2.063381 3.205526 4.294863 5.630316 6 7 8 9 10 6 C 0.000000 7 C 1.410316 0.000000 8 C 2.454376 1.402847 0.000000 9 C 2.781622 2.388672 1.391802 0.000000 10 C 4.245330 3.828222 2.612133 1.485797 0.000000 11 O 5.215024 4.529071 3.156525 2.458853 1.247024 12 H 3.439258 2.169793 1.087753 2.171970 2.935414 13 H 2.161960 1.090278 2.157454 3.379956 4.748717 14 H 1.090135 2.164001 3.431189 3.871327 5.334249 15 H 2.159061 3.431682 3.960533 3.465706 4.553511 16 O 4.495620 5.168257 4.799880 3.526506 3.521843 17 C 6.953906 6.838269 5.733987 4.511618 3.244217 18 C 6.681028 6.433643 5.330219 4.293563 3.180481 19 C 7.828624 7.516793 6.423337 5.528032 4.471406 20 C 9.069796 8.809515 7.686363 6.705706 5.522412 21 C 9.282855 9.116520 7.975356 6.850458 5.556676 22 C 8.334581 8.242704 7.122904 5.900875 4.588865 23 H 8.785547 8.769922 7.674341 6.397350 5.086394 24 H 10.329911 10.184079 9.035678 7.895113 6.575609 25 H 9.982918 9.688385 8.576178 7.667338 6.521016 26 H 7.874910 7.482192 6.446125 5.736403 4.861586 27 H 5.730296 5.425690 4.356018 3.415744 2.520795 28 H 6.310555 6.553889 5.702197 4.316541 3.400617 29 H 6.587927 6.490454 5.392343 4.141462 2.869060 11 12 13 14 15 11 O 0.000000 12 H 3.035336 0.000000 13 H 5.286648 2.491655 0.000000 14 H 6.298516 4.325047 2.474666 0.000000 15 H 5.763094 5.047122 4.313562 2.474830 0.000000 16 O 4.674411 5.696401 6.252189 5.260931 3.043739 17 C 3.341954 6.021156 7.810257 7.983330 6.480624 18 C 3.165484 5.531716 7.329255 7.700876 6.490424 19 C 4.258422 6.511158 8.338436 8.818684 7.703620 20 C 5.252248 7.769822 9.662373 10.067905 8.768318 21 C 5.351822 8.126538 10.039507 10.297554 8.773500 22 C 4.538477 7.363517 9.213702 9.353685 7.729196 23 H 5.091853 7.954925 9.767747 9.790246 8.026523 24 H 6.337164 9.174490 11.113060 11.341142 9.740891 25 H 6.186203 8.606210 10.499079 10.963321 9.725873 26 H 4.611173 6.464541 8.213576 8.823645 7.943917 27 H 2.651706 4.583472 6.295775 6.745101 5.749324 28 H 4.056861 6.275521 7.618594 7.248642 5.322686 29 H 3.053170 5.698582 7.465331 7.615357 6.104612 16 17 18 19 20 16 O 0.000000 17 C 4.012787 0.000000 18 C 4.507914 1.399614 0.000000 19 C 5.784743 2.457958 1.405227 0.000000 20 C 6.519283 2.835399 2.421340 1.406415 0.000000 21 C 6.194891 2.441846 2.775944 2.425150 1.400603 22 C 5.031311 1.410522 2.404501 2.808248 2.432569 23 H 5.155729 2.171861 3.400591 3.900334 3.415564 24 H 7.048649 3.427538 3.867186 3.412575 2.157942 25 H 7.543408 3.925638 3.415816 2.172547 1.090315 26 H 6.375306 3.433493 2.163837 1.086924 2.177107 27 H 4.221637 2.170148 1.087900 2.127998 3.387368 28 H 2.414561 2.185817 3.297104 4.511358 4.862685 29 H 3.655269 2.159684 3.283475 4.495702 4.842270 21 22 23 24 25 21 C 0.000000 22 C 1.398215 0.000000 23 H 2.155273 1.092192 0.000000 24 H 1.091250 2.159263 2.475989 0.000000 25 H 2.163245 3.418130 4.309880 2.483496 0.000000 26 H 3.418555 3.895014 4.987155 4.321459 2.520464 27 H 3.863069 3.405304 4.321905 4.954272 4.289336 28 H 4.185729 2.860822 2.794777 4.933361 5.928614 29 H 4.151239 2.824018 2.749653 4.895061 5.912502 26 27 28 29 26 H 0.000000 27 H 2.435981 0.000000 28 H 5.401644 3.575588 0.000000 29 H 5.391646 3.569922 1.758407 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228350 1.132776 0.938105 2 7 0 -0.112869 0.648688 0.630854 3 6 0 -1.081359 1.443651 -0.040960 4 6 0 -2.290696 0.646267 -0.223244 5 6 0 -3.523860 0.942983 -0.804092 6 6 0 -4.493790 -0.062723 -0.808832 7 6 0 -4.236871 -1.331195 -0.248505 8 6 0 -3.003698 -1.632423 0.348593 9 6 0 -2.030636 -0.637304 0.348817 10 6 0 -0.648500 -0.643092 0.894032 11 8 0 -0.056811 -1.572485 1.478157 12 1 0 -2.837172 -2.597849 0.821276 13 1 0 -5.032663 -2.076342 -0.235224 14 1 0 -5.475132 0.142952 -1.236687 15 1 0 -3.754405 1.921669 -1.229600 16 8 0 -0.904311 2.615506 -0.417256 17 6 0 2.362460 0.386361 0.262135 18 6 0 2.154669 -0.690190 -0.607796 19 6 0 3.214111 -1.362447 -1.240503 20 6 0 4.531919 -0.935945 -0.996612 21 6 0 4.761132 0.127930 -0.114955 22 6 0 3.693269 0.789067 0.499513 23 1 0 3.897137 1.621605 1.176420 24 1 0 5.784741 0.449997 0.083349 25 1 0 5.371786 -1.430955 -1.484849 26 1 0 3.007165 -2.191932 -1.911718 27 1 0 1.150864 -1.049610 -0.823943 28 1 0 1.208893 2.196899 0.673266 29 1 0 1.338847 1.086289 2.030341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0265218 0.2389722 0.2168287 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1190.0365614197 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.00D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999848 -0.017090 -0.001990 -0.002905 Ang= -2.00 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. Inv3: Mode=1 IEnd= 16567500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1148 409. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-14 for 1481 1441. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -783.459080898 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.004183865 -0.009633561 0.004252972 2 7 0.000475637 0.005008105 0.021618615 3 6 0.036605429 0.002641208 -0.026825463 4 6 -0.030292093 0.000547007 0.012286763 5 6 0.002293514 -0.000927814 -0.006484958 6 6 -0.009150535 0.000254971 0.004761684 7 6 0.005805962 -0.003706035 0.002456521 8 6 0.001497255 -0.001202020 -0.002588843 9 6 0.019325153 -0.000238994 0.006351365 10 6 -0.029284415 -0.004942096 -0.018836849 11 8 0.041532842 -0.000994845 0.010694372 12 1 0.001559478 0.001799944 -0.001374914 13 1 0.001450375 0.001617164 -0.002714934 14 1 -0.001926050 0.000784942 -0.002492134 15 1 -0.004498450 0.000574644 -0.003318489 16 8 -0.032757262 -0.000837409 0.007138940 17 6 -0.000474451 0.009007980 -0.006710125 18 6 -0.003304826 0.008091915 0.006394851 19 6 0.006018321 -0.008810032 -0.012894468 20 6 -0.001937802 0.000759277 0.007090461 21 6 0.001200917 0.001010889 -0.000352942 22 6 -0.000736740 -0.002234876 0.002727516 23 1 -0.000885611 0.001906469 0.002049477 24 1 0.000671943 -0.000825594 0.003018372 25 1 0.000435528 -0.002237540 0.001181073 26 1 0.000377695 -0.000584058 -0.000685781 27 1 0.002235481 -0.001766038 -0.002990600 28 1 -0.001838933 0.002875535 -0.001242846 29 1 -0.000214495 0.002060863 -0.002509639 ------------------------------------------------------------------- Cartesian Forces: Max 0.041532842 RMS 0.010346698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042831384 RMS 0.005748528 Search for a local minimum. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00359 0.01156 0.01824 0.01972 Eigenvalues --- 0.02166 0.02317 0.02606 0.02626 0.02631 Eigenvalues --- 0.02663 0.02678 0.02688 0.02740 0.02746 Eigenvalues --- 0.02773 0.02785 0.02791 0.02821 0.02828 Eigenvalues --- 0.02846 0.02943 0.02977 0.03020 0.04338 Eigenvalues --- 0.06067 0.10337 0.13474 0.15977 0.15984 Eigenvalues --- 0.15991 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.21860 0.21998 0.22001 Eigenvalues --- 0.22049 0.22610 0.23488 0.24473 0.24586 Eigenvalues --- 0.24981 0.24996 0.24997 0.24998 0.27224 Eigenvalues --- 0.29404 0.31124 0.31201 0.31253 0.31604 Eigenvalues --- 0.31683 0.31805 0.31906 0.32428 0.32935 Eigenvalues --- 0.33049 0.34305 0.41313 0.41960 0.44920 Eigenvalues --- 0.48053 0.48403 0.48688 0.50017 0.50368 Eigenvalues --- 0.50874 0.52828 0.53809 0.55023 0.55729 Eigenvalues --- 0.56620 0.57169 0.57749 0.59223 1.01807 Eigenvalues --- 1.09779 RFO step: Lambda=-1.23996447D-02 EMin= 2.60408041D-03 Quartic linear search produced a step of -0.04418. Iteration 1 RMS(Cart)= 0.16971005 RMS(Int)= 0.00681130 Iteration 2 RMS(Cart)= 0.01198310 RMS(Int)= 0.00019248 Iteration 3 RMS(Cart)= 0.00008595 RMS(Int)= 0.00019106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75642 0.00064 0.00271 -0.00276 -0.00004 2.75638 R2 2.86608 0.00253 0.00077 0.00671 0.00749 2.87357 R3 2.07257 -0.00181 0.00152 -0.00791 -0.00639 2.06618 R4 2.07642 -0.00086 0.00134 -0.00475 -0.00341 2.07301 R5 2.68665 -0.01351 -0.00256 -0.02113 -0.02362 2.66303 R6 2.68903 -0.01463 -0.00099 -0.03007 -0.03103 2.65800 R7 2.75896 0.01130 -0.00539 0.02886 0.02350 2.78246 R8 2.34980 -0.03306 -0.00195 -0.02872 -0.03067 2.31913 R9 2.63623 -0.00799 -0.00322 -0.00909 -0.01234 2.62389 R10 2.70068 -0.02160 -0.00492 -0.03055 -0.03556 2.66513 R11 2.64037 0.00340 -0.00187 0.00984 0.00796 2.64833 R12 2.06321 -0.00448 0.00147 -0.01559 -0.01412 2.04909 R13 2.66511 -0.00925 -0.00286 -0.01079 -0.01364 2.65147 R14 2.06006 -0.00314 0.00160 -0.01190 -0.01030 2.04976 R15 2.65100 -0.00185 -0.00233 0.00075 -0.00155 2.64945 R16 2.06033 -0.00311 0.00183 -0.01231 -0.01048 2.04985 R17 2.63012 -0.00475 -0.00210 -0.00616 -0.00825 2.62187 R18 2.05556 -0.00168 0.00131 -0.00696 -0.00565 2.04991 R19 2.80775 -0.00188 -0.00689 0.00457 -0.00238 2.80537 R20 2.35653 -0.04283 -0.00302 -0.03378 -0.03680 2.31974 R21 2.64489 -0.00212 -0.00380 0.00221 -0.00157 2.64332 R22 2.66550 -0.00639 -0.00310 -0.00634 -0.00944 2.65606 R23 2.65550 -0.00566 -0.00419 -0.00322 -0.00739 2.64811 R24 2.05583 -0.00299 -0.00283 -0.00251 -0.00534 2.05049 R25 2.65774 -0.00944 -0.00355 -0.01108 -0.01463 2.64311 R26 2.05399 -0.00096 0.00110 -0.00450 -0.00340 2.05059 R27 2.64676 -0.00381 -0.00293 -0.00250 -0.00545 2.64130 R28 2.06040 -0.00251 0.00022 -0.00720 -0.00697 2.05342 R29 2.64224 -0.00447 -0.00281 -0.00344 -0.00627 2.63598 R30 2.06216 -0.00307 0.00142 -0.01130 -0.00988 2.05228 R31 2.06394 -0.00289 0.00074 -0.00935 -0.00861 2.05533 A1 2.01569 0.00850 0.00004 0.03791 0.03768 2.05336 A2 1.82846 -0.00012 0.00017 -0.00076 -0.00004 1.82843 A3 1.86274 -0.00105 0.00006 0.01709 0.01649 1.87922 A4 1.96399 -0.00721 0.00030 -0.05807 -0.05768 1.90631 A5 1.92518 -0.00178 -0.00034 0.00273 0.00131 1.92650 A6 1.85758 0.00157 -0.00024 0.00176 0.00115 1.85873 A7 2.14164 -0.00164 0.00485 -0.01347 -0.00918 2.13246 A8 2.22489 -0.00329 0.00424 -0.01849 -0.01480 2.21009 A9 1.91620 0.00497 -0.00909 0.03355 0.02417 1.94038 A10 1.89428 -0.00831 0.00581 -0.03752 -0.03156 1.86272 A11 2.18092 -0.00234 -0.00218 -0.00627 -0.00857 2.17235 A12 2.20790 0.01066 -0.00364 0.04398 0.04022 2.24811 A13 2.30236 -0.00459 0.00205 -0.01793 -0.01591 2.28645 A14 1.86484 0.00414 -0.00102 0.01934 0.01837 1.88321 A15 2.11595 0.00045 -0.00103 -0.00143 -0.00248 2.11347 A16 2.05099 0.00026 0.00084 -0.00010 0.00071 2.05170 A17 2.14074 -0.00359 -0.00004 -0.02003 -0.02009 2.12065 A18 2.09129 0.00334 -0.00080 0.02034 0.01952 2.11081 A19 2.11716 -0.00149 -0.00003 -0.00088 -0.00089 2.11627 A20 2.08339 0.00112 0.00029 0.00213 0.00238 2.08576 A21 2.08245 0.00038 -0.00026 -0.00103 -0.00133 2.08112 A22 2.12043 -0.00296 -0.00097 -0.00576 -0.00681 2.11362 A23 2.07897 0.00146 0.00035 0.00362 0.00376 2.08273 A24 2.08252 0.00157 0.00060 0.00375 0.00414 2.08666 A25 2.05005 -0.00009 -0.00002 -0.00116 -0.00117 2.04889 A26 2.10611 0.00135 -0.00048 0.00914 0.00855 2.11466 A27 2.12643 -0.00123 0.00050 -0.00727 -0.00689 2.11954 A28 2.11166 0.00384 0.00121 0.00943 0.01069 2.12235 A29 1.89616 -0.00275 -0.00255 -0.00766 -0.01026 1.88590 A30 2.27527 -0.00109 0.00134 -0.00181 -0.00048 2.27479 A31 1.85329 0.00194 0.00685 -0.00772 -0.00085 1.85243 A32 2.19519 -0.00351 0.00310 -0.01505 -0.01200 2.18319 A33 2.23466 0.00156 -0.00994 0.02264 0.01264 2.24730 A34 2.14665 0.00645 -0.00007 0.02305 0.02294 2.16959 A35 2.08288 -0.00858 0.00176 -0.03548 -0.03374 2.04914 A36 2.05361 0.00213 -0.00169 0.01228 0.01054 2.06416 A37 2.13636 -0.00574 0.00305 -0.02841 -0.02536 2.11100 A38 2.11134 0.00019 -0.00025 -0.00315 -0.00342 2.10792 A39 2.03548 0.00555 -0.00280 0.03159 0.02877 2.06425 A40 2.07519 0.00537 -0.00188 0.02457 0.02268 2.09787 A41 2.09392 -0.00249 0.00101 -0.01133 -0.01033 2.08359 A42 2.11404 -0.00287 0.00088 -0.01320 -0.01233 2.10171 A43 2.08616 -0.00070 0.00039 -0.00492 -0.00457 2.08159 A44 2.10184 0.00031 -0.00059 0.00298 0.00239 2.10423 A45 2.09517 0.00039 0.00020 0.00198 0.00218 2.09735 A46 2.10693 -0.00166 0.00024 -0.00740 -0.00723 2.09970 A47 2.08527 0.00174 -0.00036 0.00926 0.00892 2.09420 A48 2.09091 -0.00007 0.00012 -0.00178 -0.00164 2.08927 A49 2.10786 0.00063 -0.00010 0.00429 0.00414 2.11200 A50 2.09213 -0.00086 -0.00011 -0.00493 -0.00501 2.08712 A51 2.08316 0.00024 0.00021 0.00065 0.00088 2.08404 D1 -2.03702 0.00390 -0.00036 0.16584 0.16603 -1.87099 D2 1.06877 0.00552 -0.00063 0.22913 0.22847 1.29724 D3 0.13371 0.00004 0.00018 0.11527 0.11578 0.24950 D4 -3.04369 0.00167 -0.00008 0.17856 0.17822 -2.86546 D5 2.09933 0.00132 0.00000 0.12393 0.12393 2.22327 D6 -1.07807 0.00295 -0.00026 0.18722 0.18637 -0.89170 D7 0.00754 0.00074 0.00012 0.07066 0.07047 0.07801 D8 3.13866 0.00023 0.00010 0.05443 0.05428 -3.09024 D9 -2.09077 0.00018 -0.00038 0.08903 0.08900 -2.00177 D10 1.04035 -0.00033 -0.00039 0.07279 0.07281 1.11316 D11 2.12096 0.00408 -0.00003 0.12264 0.12248 2.24344 D12 -1.03110 0.00357 -0.00005 0.10640 0.10629 -0.92481 D13 3.11164 0.00097 -0.00011 0.03844 0.03871 -3.13284 D14 -0.01616 0.00035 0.00008 0.02349 0.02416 0.00800 D15 0.00025 -0.00027 -0.00008 -0.01414 -0.01441 -0.01416 D16 -3.12755 -0.00089 0.00011 -0.02908 -0.02895 3.12668 D17 -3.10942 -0.00104 0.00010 -0.04038 -0.04018 3.13358 D18 0.04162 -0.00051 0.00012 -0.02674 -0.02677 0.01485 D19 0.00015 0.00032 0.00006 0.01555 0.01601 0.01616 D20 -3.13199 0.00085 0.00008 0.02919 0.02942 -3.10257 D21 3.13131 0.00008 0.00003 0.00434 0.00428 3.13560 D22 -0.00055 0.00009 0.00008 0.00663 0.00672 0.00617 D23 -0.02434 0.00059 -0.00015 0.01906 0.01914 -0.00520 D24 3.12698 0.00059 -0.00010 0.02135 0.02158 -3.13463 D25 -3.13363 -0.00013 0.00007 -0.00123 -0.00108 -3.13471 D26 -0.01122 0.00043 -0.00005 0.01193 0.01182 0.00060 D27 -0.00293 -0.00013 0.00002 -0.00372 -0.00371 -0.00664 D28 3.11948 0.00043 -0.00010 0.00944 0.00919 3.12867 D29 3.12905 0.00004 -0.00006 0.00007 -0.00007 3.12898 D30 0.00064 0.00011 -0.00003 0.00294 0.00285 0.00349 D31 -0.00407 0.00008 -0.00004 0.00220 0.00218 -0.00189 D32 -3.13249 0.00015 -0.00001 0.00506 0.00510 -3.12739 D33 -0.00071 0.00024 -0.00006 0.00715 0.00713 0.00642 D34 3.11994 0.00071 -0.00016 0.01910 0.01902 3.13896 D35 -3.12369 -0.00023 0.00005 -0.00517 -0.00524 -3.12893 D36 -0.00304 0.00025 -0.00005 0.00679 0.00665 0.00361 D37 0.01153 -0.00036 0.00009 -0.00933 -0.00923 0.00230 D38 3.09859 0.00099 -0.00022 0.02518 0.02499 3.12358 D39 -3.10913 -0.00084 0.00019 -0.02131 -0.02113 -3.13027 D40 -0.02208 0.00050 -0.00012 0.01320 0.01308 -0.00899 D41 -0.01799 0.00032 -0.00009 0.00745 0.00735 -0.01063 D42 3.08720 0.00114 -0.00025 0.02887 0.02870 3.11590 D43 -3.10494 -0.00103 0.00023 -0.02712 -0.02693 -3.13186 D44 0.00026 -0.00020 0.00007 -0.00571 -0.00558 -0.00532 D45 0.01426 -0.00015 0.00008 -0.00386 -0.00380 0.01046 D46 3.13946 -0.00023 0.00002 -0.00744 -0.00749 3.13197 D47 -3.09048 -0.00104 0.00026 -0.02591 -0.02556 -3.11604 D48 0.03472 -0.00112 0.00020 -0.02949 -0.02924 0.00548 D49 -0.00050 -0.00027 -0.00002 -0.01131 -0.01135 -0.01184 D50 3.13136 -0.00085 0.00003 -0.02564 -0.02560 3.10576 D51 -3.12726 -0.00024 0.00001 -0.00819 -0.00819 -3.13545 D52 0.00460 -0.00082 0.00007 -0.02252 -0.02245 -0.01785 D53 3.12744 -0.00017 -0.00004 -0.00472 -0.00502 3.12241 D54 -0.01745 0.00032 -0.00007 0.00564 0.00527 -0.01218 D55 -0.00385 0.00040 -0.00004 0.01153 0.01155 0.00769 D56 3.13445 0.00088 -0.00008 0.02189 0.02183 -3.12690 D57 -3.13410 0.00013 0.00002 0.00616 0.00592 -3.12818 D58 0.01577 0.00008 0.00004 0.00458 0.00439 0.02016 D59 -0.00242 -0.00032 0.00001 -0.00913 -0.00916 -0.01159 D60 -3.13574 -0.00037 0.00004 -0.01071 -0.01069 3.13676 D61 -0.00488 0.00010 -0.00002 0.00185 0.00181 -0.00308 D62 -3.13794 -0.00006 0.00003 -0.00220 -0.00218 -3.14012 D63 3.13987 -0.00036 0.00000 -0.00804 -0.00818 3.13169 D64 0.00681 -0.00051 0.00005 -0.01208 -0.01216 -0.00535 D65 0.01982 -0.00070 0.00013 -0.01784 -0.01774 0.00207 D66 -3.12710 -0.00030 0.00005 -0.00759 -0.00758 -3.13469 D67 -3.13041 -0.00053 0.00008 -0.01373 -0.01371 3.13907 D68 0.00586 -0.00013 0.00000 -0.00348 -0.00355 0.00231 D69 -0.02634 0.00084 -0.00018 0.02065 0.02041 -0.00592 D70 3.12823 0.00052 -0.00009 0.01296 0.01274 3.14098 D71 3.12056 0.00044 -0.00011 0.01043 0.01029 3.13085 D72 -0.00806 0.00012 -0.00002 0.00274 0.00263 -0.00543 D73 0.01763 -0.00030 0.00010 -0.00675 -0.00677 0.01086 D74 -3.13220 -0.00025 0.00007 -0.00520 -0.00527 -3.13747 D75 -3.13698 0.00005 0.00000 0.00105 0.00096 -3.13603 D76 -0.00363 0.00009 -0.00003 0.00260 0.00246 -0.00117 Item Value Threshold Converged? Maximum Force 0.042831 0.000450 NO RMS Force 0.005749 0.000300 NO Maximum Displacement 0.678017 0.001800 NO RMS Displacement 0.174174 0.001200 NO Predicted change in Energy=-8.017014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148146 0.054595 0.162400 2 7 0 -0.119779 0.042529 1.620685 3 6 0 1.080701 0.161902 2.349032 4 6 0 0.719505 0.096575 3.774961 5 6 0 1.506022 0.156564 4.917645 6 6 0 0.858390 0.056359 6.156415 7 6 0 -0.532742 -0.106539 6.239503 8 6 0 -1.323886 -0.177545 5.084196 9 6 0 -0.678606 -0.067479 3.860893 10 6 0 -1.222216 -0.113108 2.480220 11 8 0 -2.382903 -0.278241 2.116323 12 1 0 -2.396467 -0.327120 5.146709 13 1 0 -0.999798 -0.197613 7.214289 14 1 0 1.442555 0.096915 7.069459 15 1 0 2.582742 0.270673 4.859072 16 8 0 2.190618 0.292606 1.841982 17 6 0 -0.693148 1.298042 -0.522524 18 6 0 -1.083987 2.460986 0.149336 19 6 0 -1.556216 3.576320 -0.555450 20 6 0 -1.640280 3.542690 -1.951189 21 6 0 -1.250939 2.385441 -2.631488 22 6 0 -0.777258 1.279627 -1.925411 23 1 0 -0.474613 0.388011 -2.469814 24 1 0 -1.311913 2.346311 -3.715089 25 1 0 -1.999541 4.406407 -2.504070 26 1 0 -1.851300 4.465871 -0.008532 27 1 0 -1.022920 2.524490 1.230827 28 1 0 0.892558 -0.094829 -0.137723 29 1 0 -0.698295 -0.835346 -0.167338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458612 0.000000 3 C 2.510566 1.409217 0.000000 4 C 3.715533 2.312623 1.472414 0.000000 5 C 5.035775 3.677795 2.603594 1.388501 0.000000 6 C 6.077939 4.640027 3.815328 2.385839 1.401434 7 C 6.091393 4.639637 4.220311 2.771885 2.443991 8 C 5.065603 3.673447 3.657648 2.442270 2.854426 9 C 3.738334 2.311475 2.330987 1.410324 2.437113 10 C 2.560087 1.406553 2.322988 2.343204 3.668385 11 O 2.987094 2.338862 3.499204 3.537867 4.812504 12 H 5.481240 4.213406 4.489637 3.430815 3.939016 13 H 7.107606 5.667495 5.303626 3.856362 3.417477 14 H 7.087990 5.668596 4.734722 3.372909 2.153576 15 H 5.437203 4.224076 2.927159 2.162697 1.084333 16 O 2.889198 2.334404 1.227231 2.437008 3.153868 17 C 1.520627 2.549198 3.561346 4.680544 5.977856 18 C 2.581993 2.990569 3.848419 4.689156 5.895361 19 C 3.860119 4.391651 5.200731 6.003332 7.143305 20 C 4.342871 5.226982 6.109450 7.087531 8.279248 21 C 3.801948 4.984951 5.931801 7.082666 8.340153 22 C 2.501088 3.812806 4.792931 6.011170 7.300826 23 H 2.673255 4.120370 5.068669 6.364595 7.651865 24 H 4.652014 5.932882 6.875305 8.080150 9.341298 25 H 5.429180 6.292102 7.145371 8.086662 9.242943 26 H 4.731734 5.021800 5.716546 6.325710 7.355880 27 H 2.829691 2.669791 3.355209 3.924721 5.059175 28 H 1.093374 2.033641 2.507042 3.921184 5.098655 29 H 1.096989 2.074216 3.239051 4.291895 5.630271 6 7 8 9 10 6 C 0.000000 7 C 1.403100 0.000000 8 C 2.442681 1.402028 0.000000 9 C 2.765341 2.383398 1.387433 0.000000 10 C 4.227535 3.821992 2.606757 1.484538 0.000000 11 O 5.190402 4.522520 3.152765 2.447973 1.227551 12 H 3.429382 2.171711 1.084764 2.161431 2.921443 13 H 2.153244 1.084732 2.154700 3.371256 4.740044 14 H 1.084686 2.152213 3.416108 3.849837 5.310954 15 H 2.168506 3.428428 3.938695 3.427404 4.503769 16 O 4.521611 5.187889 4.804657 3.526770 3.495624 17 C 6.968304 6.908226 5.831852 4.591209 3.359722 18 C 6.755743 6.632209 5.601093 4.509227 3.475355 19 C 7.954217 7.796303 6.778723 5.792370 4.789439 20 C 9.172301 9.034985 7.964729 6.909301 5.759950 21 C 9.332799 9.242308 8.130560 6.963863 5.689739 22 C 8.335925 8.285353 7.180303 5.941864 4.641906 23 H 8.734913 8.723541 7.622610 6.350349 5.031190 24 H 10.363430 10.281901 9.154093 7.976400 6.666232 25 H 10.104191 9.948279 8.891058 7.891342 6.772990 26 H 8.049397 7.853883 6.911972 6.074449 5.249446 27 H 5.821719 5.678858 4.715933 3.708652 2.925342 28 H 6.296046 6.534572 5.673439 4.296305 3.365447 29 H 6.573299 6.450285 5.329416 4.100811 2.793866 11 12 13 14 15 11 O 0.000000 12 H 3.030810 0.000000 13 H 5.282872 2.498469 0.000000 14 H 6.269643 4.314495 2.464307 0.000000 15 H 5.699264 5.023208 4.312880 2.493197 0.000000 16 O 4.617165 5.687409 6.267435 5.284355 3.042544 17 C 3.507628 6.138619 7.886019 7.977602 6.383456 18 C 3.613805 5.871106 7.549093 7.736947 6.357986 19 C 4.762292 6.961141 8.655692 8.901580 7.574650 20 C 5.629889 8.119569 9.919984 10.136535 8.655615 21 C 5.560418 8.316884 10.182071 10.324759 8.676281 22 C 4.619596 7.430906 9.260987 9.339918 7.637853 23 H 5.011797 7.887734 9.715998 9.734372 7.941899 24 H 6.483877 9.319601 11.225875 11.355763 9.643280 25 H 6.590973 9.005456 10.800138 11.048629 9.608198 26 H 5.225343 7.060204 8.639577 8.946241 7.807303 27 H 3.238666 5.035121 6.573598 6.786849 5.589692 28 H 3.980327 6.228713 7.592342 7.230681 5.287558 29 H 2.891950 5.601890 7.415256 7.604182 6.103547 16 17 18 19 20 16 O 0.000000 17 C 3.862369 0.000000 18 C 4.276676 1.398782 0.000000 19 C 5.528944 2.436499 1.401318 0.000000 20 C 6.294996 2.824286 2.427293 1.398673 0.000000 21 C 6.019652 2.437478 2.786855 2.412742 1.397718 22 C 4.896504 1.405527 2.407128 2.785385 2.422173 23 H 5.069925 2.160521 3.395366 3.872980 3.402904 24 H 6.882330 3.416755 3.872839 3.399401 2.156500 25 H 7.305406 3.910898 3.415181 2.163955 1.086625 26 H 6.097347 3.411839 2.152500 1.085124 2.161183 27 H 3.960005 2.164986 1.085074 2.140452 3.397513 28 H 2.398812 2.145372 3.243659 4.432643 4.789099 29 H 3.695330 2.162759 3.333894 4.511038 4.820442 21 22 23 24 25 21 C 0.000000 22 C 1.394899 0.000000 23 H 2.149081 1.087635 0.000000 24 H 1.086021 2.150957 2.467128 0.000000 25 H 2.158922 3.406696 4.298150 2.486644 0.000000 26 H 3.401252 3.870419 4.958036 4.303724 2.500643 27 H 3.871538 3.401745 4.308124 4.957555 4.294747 28 H 4.118881 2.805930 2.746077 4.859671 5.850210 29 H 4.092789 2.751394 2.616874 4.804790 5.884687 26 27 28 29 26 H 0.000000 27 H 2.447690 0.000000 28 H 5.324043 3.521763 0.000000 29 H 5.427481 3.653594 1.755009 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214126 0.804275 1.117294 2 7 0 -0.137233 0.447593 0.699974 3 6 0 -0.997956 1.371450 0.074246 4 6 0 -2.262656 0.663602 -0.185543 5 6 0 -3.445114 1.096107 -0.770919 6 6 0 -4.494319 0.172504 -0.871641 7 6 0 -4.358316 -1.138915 -0.391670 8 6 0 -3.167109 -1.570503 0.208697 9 6 0 -2.128319 -0.654978 0.296448 10 6 0 -0.768785 -0.796874 0.875572 11 8 0 -0.266665 -1.771257 1.428145 12 1 0 -3.069000 -2.576941 0.601342 13 1 0 -5.196302 -1.823176 -0.470466 14 1 0 -5.433127 0.477429 -1.321311 15 1 0 -3.559739 2.111747 -1.133018 16 8 0 -0.700671 2.534216 -0.182060 17 6 0 2.373353 0.247275 0.305967 18 6 0 2.227043 -0.508136 -0.862168 19 6 0 3.346837 -0.968076 -1.568006 20 6 0 4.635794 -0.672581 -1.112418 21 6 0 4.792100 0.082626 0.053278 22 6 0 3.674084 0.541905 0.749586 23 1 0 3.812637 1.131656 1.652884 24 1 0 5.787532 0.318426 0.417907 25 1 0 5.508252 -1.020786 -1.658608 26 1 0 3.203809 -1.550957 -2.472045 27 1 0 1.241846 -0.747633 -1.248708 28 1 0 1.238823 1.896640 1.077368 29 1 0 1.320027 0.528693 2.173809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0513269 0.2304236 0.2161699 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1188.6401142037 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.87D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996983 -0.076894 0.006699 0.008227 Ang= -8.90 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. Inv3: Mode=1 IEnd= 17251212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1570 622. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2300 1435. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.466042048 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000164598 -0.006171418 0.001867318 2 7 0.001014292 0.005717220 0.002385806 3 6 0.013937818 0.003534389 -0.013380056 4 6 -0.012355199 -0.001722192 0.009286400 5 6 -0.000451421 -0.000036487 -0.001323558 6 6 -0.003210154 -0.000416957 0.000273973 7 6 0.003104110 -0.000814013 -0.000748659 8 6 0.001038413 -0.000271087 -0.000904874 9 6 0.009220295 0.000894572 0.001738634 10 6 -0.013918333 -0.004427979 -0.009570047 11 8 0.013605648 0.002889665 0.003190640 12 1 -0.000544189 0.000724557 -0.000436779 13 1 -0.000357509 0.000481145 0.000595795 14 1 0.000468275 0.000212922 0.000508896 15 1 0.000672587 0.000357178 -0.000695275 16 8 -0.011068477 -0.001636901 0.005332129 17 6 -0.001182212 0.003176102 -0.001224208 18 6 -0.000542332 0.001496408 0.000603535 19 6 0.001481869 -0.003332993 -0.003798411 20 6 0.000160352 0.000024510 0.003641388 21 6 0.000881446 -0.000141574 0.000640305 22 6 -0.001402293 -0.000440066 0.001252350 23 1 0.000028600 -0.000406095 0.000093525 24 1 0.000177780 -0.000259458 -0.000490031 25 1 -0.000347149 -0.000057750 0.000426769 26 1 -0.000334727 0.000837704 0.000277504 27 1 0.000659840 -0.001983385 0.001053336 28 1 0.000681574 -0.000165489 -0.000310413 29 1 -0.001254304 0.001937472 -0.000285991 ------------------------------------------------------------------- Cartesian Forces: Max 0.013937818 RMS 0.004239027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014199707 RMS 0.002319500 Search for a local minimum. Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.96D-03 DEPred=-8.02D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5338D+00 Trust test= 8.68D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00427 0.01197 0.01846 0.01969 Eigenvalues --- 0.02192 0.02330 0.02602 0.02622 0.02626 Eigenvalues --- 0.02649 0.02677 0.02685 0.02740 0.02742 Eigenvalues --- 0.02769 0.02784 0.02791 0.02820 0.02827 Eigenvalues --- 0.02850 0.02943 0.02975 0.03025 0.04295 Eigenvalues --- 0.06154 0.10345 0.13694 0.15255 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16033 0.20362 0.22000 0.22005 Eigenvalues --- 0.22604 0.22639 0.23259 0.23861 0.24559 Eigenvalues --- 0.24868 0.24993 0.24998 0.26847 0.28217 Eigenvalues --- 0.29689 0.31139 0.31225 0.31271 0.31505 Eigenvalues --- 0.31660 0.31821 0.32342 0.32604 0.32980 Eigenvalues --- 0.33297 0.34333 0.40367 0.42073 0.43685 Eigenvalues --- 0.47325 0.48389 0.48884 0.49185 0.49948 Eigenvalues --- 0.51170 0.51846 0.52887 0.53856 0.55054 Eigenvalues --- 0.56066 0.57024 0.57572 0.59210 0.90995 Eigenvalues --- 1.05023 RFO step: Lambda=-3.72562884D-03 EMin= 3.14626994D-03 Quartic linear search produced a step of 0.30432. Iteration 1 RMS(Cart)= 0.15833935 RMS(Int)= 0.00598224 Iteration 2 RMS(Cart)= 0.01089597 RMS(Int)= 0.00017736 Iteration 3 RMS(Cart)= 0.00005212 RMS(Int)= 0.00017584 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 -0.00377 -0.00001 -0.01528 -0.01530 2.74108 R2 2.87357 -0.00185 0.00228 -0.00927 -0.00699 2.86658 R3 2.06618 0.00076 -0.00195 0.00391 0.00196 2.06814 R4 2.07301 -0.00086 -0.00104 -0.00302 -0.00406 2.06895 R5 2.66303 -0.00176 -0.00719 0.00104 -0.00604 2.65699 R6 2.65800 -0.00386 -0.00944 -0.00514 -0.01451 2.64349 R7 2.78246 0.00746 0.00715 0.01480 0.02194 2.80440 R8 2.31913 -0.01239 -0.00933 -0.00946 -0.01879 2.30034 R9 2.62389 -0.00127 -0.00376 -0.00030 -0.00408 2.61980 R10 2.66513 -0.00804 -0.01082 -0.01130 -0.02225 2.64287 R11 2.64833 0.00029 0.00242 0.00001 0.00244 2.65076 R12 2.04909 0.00074 -0.00430 0.00518 0.00088 2.04997 R13 2.65147 -0.00275 -0.00415 -0.00277 -0.00689 2.64458 R14 2.04976 0.00069 -0.00313 0.00427 0.00113 2.05089 R15 2.64945 0.00025 -0.00047 0.00155 0.00110 2.65055 R16 2.04985 0.00065 -0.00319 0.00414 0.00095 2.05080 R17 2.62187 -0.00114 -0.00251 -0.00126 -0.00377 2.61810 R18 2.04991 0.00041 -0.00172 0.00237 0.00065 2.05056 R19 2.80537 0.00222 -0.00072 0.00578 0.00500 2.81037 R20 2.31974 -0.01420 -0.01120 -0.00915 -0.02035 2.29938 R21 2.64332 -0.00234 -0.00048 -0.00421 -0.00467 2.63864 R22 2.65606 -0.00237 -0.00287 -0.00316 -0.00603 2.65003 R23 2.64811 -0.00230 -0.00225 -0.00309 -0.00532 2.64279 R24 2.05049 0.00097 -0.00163 0.00428 0.00266 2.05315 R25 2.64311 -0.00313 -0.00445 -0.00378 -0.00824 2.63487 R26 2.05059 0.00092 -0.00104 0.00388 0.00285 2.05343 R27 2.64130 0.00059 -0.00166 0.00296 0.00129 2.64259 R28 2.05342 -0.00015 -0.00212 0.00067 -0.00145 2.05197 R29 2.63598 -0.00107 -0.00191 -0.00053 -0.00245 2.63352 R30 2.05228 0.00049 -0.00301 0.00343 0.00042 2.05270 R31 2.05533 0.00029 -0.00262 0.00252 -0.00010 2.05523 A1 2.05336 -0.00933 0.01147 -0.06423 -0.05310 2.00027 A2 1.82843 0.00326 -0.00001 0.02585 0.02601 1.85444 A3 1.87922 0.00337 0.00502 0.00742 0.01135 1.89057 A4 1.90631 0.00242 -0.01755 0.02837 0.01120 1.91751 A5 1.92650 0.00137 0.00040 -0.00779 -0.00815 1.91835 A6 1.85873 -0.00032 0.00035 0.01941 0.01935 1.87808 A7 2.13246 0.00495 -0.00279 0.02495 0.02181 2.15427 A8 2.21009 -0.00686 -0.00450 -0.03235 -0.03714 2.17295 A9 1.94038 0.00191 0.00736 0.00728 0.01462 1.95500 A10 1.86272 -0.00298 -0.00960 -0.00791 -0.01741 1.84531 A11 2.17235 0.00177 -0.00261 0.00955 0.00683 2.17918 A12 2.24811 0.00121 0.01224 -0.00165 0.01047 2.25858 A13 2.28645 -0.00202 -0.00484 -0.00614 -0.01095 2.27550 A14 1.88321 0.00062 0.00559 0.00101 0.00655 1.88976 A15 2.11347 0.00140 -0.00076 0.00519 0.00444 2.11791 A16 2.05170 -0.00020 0.00022 -0.00131 -0.00111 2.05059 A17 2.12065 -0.00058 -0.00611 -0.00114 -0.00727 2.11338 A18 2.11081 0.00078 0.00594 0.00248 0.00840 2.11921 A19 2.11627 -0.00098 -0.00027 -0.00267 -0.00292 2.11335 A20 2.08576 0.00035 0.00072 -0.00009 0.00059 2.08635 A21 2.08112 0.00063 -0.00041 0.00283 0.00237 2.08349 A22 2.11362 -0.00053 -0.00207 0.00077 -0.00138 2.11224 A23 2.08273 0.00028 0.00114 -0.00007 0.00089 2.08362 A24 2.08666 0.00025 0.00126 -0.00042 0.00065 2.08731 A25 2.04889 0.00018 -0.00035 0.00070 0.00033 2.04922 A26 2.11466 0.00040 0.00260 0.00222 0.00474 2.11940 A27 2.11954 -0.00058 -0.00210 -0.00279 -0.00497 2.11456 A28 2.12235 0.00013 0.00325 -0.00259 0.00070 2.12306 A29 1.88590 0.00063 -0.00312 0.00371 0.00049 1.88640 A30 2.27479 -0.00076 -0.00015 -0.00100 -0.00111 2.27368 A31 1.85243 -0.00018 -0.00026 -0.00403 -0.00429 1.84815 A32 2.18319 -0.00116 -0.00365 -0.00263 -0.00638 2.17680 A33 2.24730 0.00134 0.00385 0.00718 0.01092 2.25822 A34 2.16959 -0.00486 0.00698 -0.02803 -0.02108 2.14851 A35 2.04914 0.00230 -0.01027 0.01712 0.00683 2.05597 A36 2.06416 0.00256 0.00321 0.01122 0.01441 2.07857 A37 2.11100 -0.00136 -0.00772 -0.00456 -0.01226 2.09874 A38 2.10792 -0.00150 -0.00104 -0.01179 -0.01284 2.09507 A39 2.06425 0.00286 0.00875 0.01636 0.02510 2.08935 A40 2.09787 0.00046 0.00690 -0.00186 0.00503 2.10290 A41 2.08359 -0.00001 -0.00314 0.00246 -0.00068 2.08291 A42 2.10171 -0.00045 -0.00375 -0.00058 -0.00434 2.09737 A43 2.08159 0.00059 -0.00139 0.00454 0.00311 2.08470 A44 2.10423 -0.00069 0.00073 -0.00522 -0.00448 2.09975 A45 2.09735 0.00010 0.00066 0.00070 0.00138 2.09874 A46 2.09970 -0.00073 -0.00220 -0.00131 -0.00357 2.09613 A47 2.09420 0.00067 0.00272 0.00214 0.00486 2.09906 A48 2.08927 0.00006 -0.00050 -0.00080 -0.00129 2.08799 A49 2.11200 -0.00152 0.00126 -0.00790 -0.00668 2.10533 A50 2.08712 0.00048 -0.00153 0.00239 0.00087 2.08799 A51 2.08404 0.00104 0.00027 0.00555 0.00583 2.08987 D1 -1.87099 -0.00021 0.05053 0.08960 0.14052 -1.73047 D2 1.29724 -0.00012 0.06953 0.09527 0.16487 1.46210 D3 0.24950 -0.00044 0.03524 0.10586 0.14097 0.39047 D4 -2.86546 -0.00034 0.05424 0.11153 0.16532 -2.70014 D5 2.22327 0.00212 0.03772 0.14281 0.18074 2.40400 D6 -0.89170 0.00221 0.05672 0.14848 0.20509 -0.68661 D7 0.07801 0.00067 0.02145 0.07201 0.09312 0.17113 D8 -3.09024 0.00092 0.01652 0.08614 0.10229 -2.98795 D9 -2.00177 0.00089 0.02708 0.05968 0.08686 -1.91491 D10 1.11316 0.00114 0.02216 0.07381 0.09603 1.20919 D11 2.24344 -0.00094 0.03727 0.02384 0.06140 2.30484 D12 -0.92481 -0.00069 0.03235 0.03797 0.07057 -0.85424 D13 -3.13284 0.00031 0.01178 0.01074 0.02314 -3.10970 D14 0.00800 0.00005 0.00735 0.00105 0.00901 0.01702 D15 -0.01416 0.00009 -0.00438 0.00524 0.00074 -0.01342 D16 3.12668 -0.00017 -0.00881 -0.00445 -0.01338 3.11330 D17 3.13358 -0.00007 -0.01223 -0.00834 -0.02020 3.11338 D18 0.01485 -0.00053 -0.00815 -0.03113 -0.03896 -0.02411 D19 0.01616 -0.00004 0.00487 -0.00350 0.00152 0.01768 D20 -3.10257 -0.00051 0.00895 -0.02629 -0.01724 -3.11981 D21 3.13560 0.00004 0.00130 0.00105 0.00230 3.13789 D22 0.00617 -0.00011 0.00204 -0.00495 -0.00287 0.00330 D23 -0.00520 0.00031 0.00583 0.01130 0.01730 0.01210 D24 -3.13463 0.00017 0.00657 0.00529 0.01214 -3.12249 D25 -3.13471 -0.00012 -0.00033 -0.00493 -0.00519 -3.13990 D26 0.00060 0.00005 0.00360 0.00046 0.00405 0.00465 D27 -0.00664 0.00003 -0.00113 0.00170 0.00054 -0.00609 D28 3.12867 0.00020 0.00280 0.00710 0.00978 3.13845 D29 3.12898 0.00021 -0.00002 0.00990 0.00989 3.13887 D30 0.00349 0.00006 0.00087 0.00282 0.00366 0.00715 D31 -0.00189 0.00012 0.00066 0.00470 0.00541 0.00352 D32 -3.12739 -0.00004 0.00155 -0.00238 -0.00081 -3.12820 D33 0.00642 -0.00006 0.00217 -0.00338 -0.00119 0.00523 D34 3.13896 0.00018 0.00579 0.00537 0.01120 -3.13302 D35 -3.12893 -0.00023 -0.00159 -0.00873 -0.01039 -3.13933 D36 0.00361 0.00002 0.00202 0.00002 0.00199 0.00560 D37 0.00230 -0.00006 -0.00281 -0.00126 -0.00406 -0.00176 D38 3.12358 0.00045 0.00760 0.01537 0.02300 -3.13661 D39 -3.13027 -0.00031 -0.00643 -0.00997 -0.01642 3.13650 D40 -0.00899 0.00020 0.00398 0.00666 0.01065 0.00165 D41 -0.01063 0.00021 0.00224 0.00740 0.00964 -0.00100 D42 3.11590 0.00051 0.00873 0.01694 0.02575 -3.14153 D43 -3.13186 -0.00031 -0.00819 -0.00927 -0.01749 3.13384 D44 -0.00532 -0.00001 -0.00170 0.00027 -0.00138 -0.00670 D45 0.01046 -0.00023 -0.00116 -0.00911 -0.01030 0.00015 D46 3.13197 -0.00001 -0.00228 -0.00024 -0.00253 3.12945 D47 -3.11604 -0.00054 -0.00778 -0.01873 -0.02646 3.14069 D48 0.00548 -0.00033 -0.00890 -0.00986 -0.01868 -0.01320 D49 -0.01184 -0.00001 -0.00345 0.00032 -0.00315 -0.01499 D50 3.10576 0.00044 -0.00779 0.02406 0.01648 3.12224 D51 -3.13545 -0.00019 -0.00249 -0.00758 -0.01012 3.13762 D52 -0.01785 0.00025 -0.00683 0.01616 0.00951 -0.00834 D53 3.12241 0.00007 -0.00153 0.00409 0.00246 3.12488 D54 -0.01218 0.00003 0.00160 0.00179 0.00326 -0.00892 D55 0.00769 -0.00017 0.00351 -0.01022 -0.00671 0.00099 D56 -3.12690 -0.00022 0.00664 -0.01253 -0.00591 -3.13282 D57 -3.12818 0.00017 0.00180 0.00215 0.00378 -3.12439 D58 0.02016 0.00000 0.00134 -0.00421 -0.00300 0.01717 D59 -0.01159 0.00028 -0.00279 0.01477 0.01202 0.00043 D60 3.13676 0.00011 -0.00325 0.00841 0.00524 -3.14119 D61 -0.00308 0.00009 0.00055 0.00337 0.00387 0.00079 D62 -3.14012 -0.00005 -0.00066 -0.00136 -0.00205 3.14101 D63 3.13169 0.00012 -0.00249 0.00551 0.00293 3.13462 D64 -0.00535 -0.00002 -0.00370 0.00078 -0.00299 -0.00835 D65 0.00207 -0.00009 -0.00540 -0.00060 -0.00603 -0.00396 D66 -3.13469 -0.00020 -0.00231 -0.00650 -0.00881 3.13969 D67 3.13907 0.00005 -0.00417 0.00418 -0.00005 3.13901 D68 0.00231 -0.00005 -0.00108 -0.00171 -0.00283 -0.00052 D69 -0.00592 0.00020 0.00621 0.00507 0.01129 0.00537 D70 3.14098 0.00001 0.00388 -0.00210 0.00176 -3.14044 D71 3.13085 0.00030 0.00313 0.01092 0.01404 -3.13829 D72 -0.00543 0.00011 0.00080 0.00375 0.00452 -0.00091 D73 0.01086 -0.00031 -0.00206 -0.01244 -0.01449 -0.00363 D74 -3.13747 -0.00015 -0.00160 -0.00611 -0.00773 3.13799 D75 -3.13603 -0.00012 0.00029 -0.00528 -0.00501 -3.14104 D76 -0.00117 0.00004 0.00075 0.00104 0.00176 0.00059 Item Value Threshold Converged? Maximum Force 0.014200 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.708505 0.001800 NO RMS Displacement 0.159134 0.001200 NO Predicted change in Energy=-1.684036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154875 -0.017417 0.135500 2 7 0 -0.109605 0.020568 1.584813 3 6 0 1.063487 0.275544 2.316749 4 6 0 0.675298 0.177764 3.745760 5 6 0 1.434458 0.333346 4.895285 6 6 0 0.782769 0.177580 6.127630 7 6 0 -0.581117 -0.129646 6.190015 8 6 0 -1.340272 -0.289512 5.021492 9 6 0 -0.687400 -0.130251 3.809949 10 6 0 -1.200399 -0.246499 2.418892 11 8 0 -2.320569 -0.518446 2.029250 12 1 0 -2.398143 -0.527678 5.062099 13 1 0 -1.058440 -0.239393 7.158444 14 1 0 1.343548 0.300071 7.048700 15 1 0 2.491841 0.569427 4.840555 16 8 0 2.153286 0.506584 1.826083 17 6 0 -0.662684 1.255818 -0.514168 18 6 0 -0.868896 2.442491 0.192206 19 6 0 -1.320341 3.587885 -0.471181 20 6 0 -1.570360 3.558779 -1.842588 21 6 0 -1.361446 2.373381 -2.554421 22 6 0 -0.913216 1.231151 -1.893723 23 1 0 -0.755903 0.311433 -2.452472 24 1 0 -1.550930 2.336001 -3.623356 25 1 0 -1.922503 4.449357 -2.354402 26 1 0 -1.476375 4.503328 0.093075 27 1 0 -0.671828 2.481107 1.259966 28 1 0 0.867190 -0.222801 -0.197570 29 1 0 -0.778437 -0.864876 -0.167264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450517 0.000000 3 C 2.515568 1.406019 0.000000 4 C 3.709617 2.304447 1.484023 0.000000 5 C 5.030365 3.666223 2.605727 1.386340 0.000000 6 C 6.068181 4.632297 3.822462 2.384294 1.402724 7 C 6.070538 4.631714 4.227422 2.765405 2.439924 8 C 5.035089 3.663530 3.662374 2.430712 2.846577 9 C 3.714551 2.303872 2.336648 1.398549 2.427994 10 C 2.521800 1.398872 2.325541 2.336411 3.662132 11 O 2.920197 2.318712 3.487824 3.522263 4.799993 12 H 5.437278 4.198750 4.490546 3.417080 3.931668 13 H 7.084310 5.659791 5.311285 3.850491 3.415326 14 H 7.080848 5.660727 4.740295 3.372081 2.155589 15 H 5.430197 4.203407 2.914818 2.156805 1.084799 16 O 2.908652 2.327036 1.217289 2.444939 3.157012 17 C 1.516926 2.497490 3.457555 4.593406 5.874618 18 C 2.562068 2.895097 3.597700 4.487902 5.645608 19 C 3.837262 4.291706 4.942347 5.778762 6.854189 20 C 4.324998 5.138075 5.917505 6.906799 8.051788 21 C 3.795709 4.923017 5.831768 6.975768 8.214435 22 C 2.500350 3.769816 4.748538 5.952879 7.239355 23 H 2.677121 4.099021 5.104599 6.362726 7.667314 24 H 4.649359 5.879087 6.809221 7.994870 9.246102 25 H 5.410748 6.198240 6.939488 7.887144 8.987140 26 H 4.710127 4.918178 5.410155 6.056592 6.994492 27 H 2.788241 2.544774 2.998769 3.646822 4.718566 28 H 1.094412 2.047009 2.570735 3.968265 5.154442 29 H 1.094843 2.073915 3.295992 4.302581 5.653499 6 7 8 9 10 6 C 0.000000 7 C 1.399452 0.000000 8 C 2.439061 1.402612 0.000000 9 C 2.761848 2.382438 1.385439 0.000000 10 C 4.227001 3.823420 2.606711 1.487186 0.000000 11 O 5.187666 4.526458 3.157040 2.447208 1.216782 12 H 3.427966 2.175364 1.085110 2.156959 2.915510 13 H 2.150929 1.085235 2.156039 3.370757 4.741683 14 H 1.085286 2.150890 3.414684 3.847003 5.310887 15 H 2.175093 3.428238 3.931362 3.414568 4.490303 16 O 4.526573 5.188993 4.800974 3.522893 3.487944 17 C 6.882253 6.846330 5.787115 4.540901 3.339002 18 C 6.564075 6.532413 5.568486 4.442973 3.506949 19 C 7.719945 7.664074 6.723397 5.705543 4.803063 20 C 8.971850 8.894144 7.872603 6.807329 5.725140 21 C 9.208540 9.129032 8.030312 6.872242 5.623482 22 C 8.266104 8.204199 7.093306 5.868243 4.567775 23 H 8.718003 8.655501 7.520822 6.278351 4.923317 24 H 10.256054 10.164753 9.037206 7.879220 6.580345 25 H 9.874788 9.786401 8.786335 7.778014 6.734748 26 H 7.760907 7.709644 6.875982 5.992302 5.295889 27 H 5.578194 5.579395 4.719346 3.649910 3.010371 28 H 6.338422 6.550384 5.667094 4.299480 3.334870 29 H 6.568849 6.402695 5.250704 4.045514 2.692331 11 12 13 14 15 11 O 0.000000 12 H 3.033855 0.000000 13 H 5.289562 2.504511 0.000000 14 H 6.268221 4.316480 2.464266 0.000000 15 H 5.678574 5.016440 4.316398 2.503404 0.000000 16 O 4.594273 5.679524 6.269428 5.289050 3.034075 17 C 3.516472 6.106343 7.826957 7.882600 6.252617 18 C 3.774816 5.905621 7.467054 7.516407 6.034076 19 C 4.910658 6.979735 8.539779 8.628710 7.201275 20 C 5.672540 8.065920 9.782983 9.907827 8.372700 21 C 5.503873 8.215976 10.062711 10.189972 8.531573 22 C 4.520116 7.326796 9.171985 9.269672 7.575143 23 H 4.818996 7.737561 9.631441 9.730369 7.987656 24 H 6.379041 9.184528 11.096054 11.243477 9.544767 25 H 6.637313 8.944361 10.640734 10.784340 9.290194 26 H 5.447903 7.131050 8.519830 8.602328 7.332181 27 H 3.508199 5.146763 6.507122 6.506005 5.146256 28 H 3.899737 6.198345 7.603899 7.280710 5.352553 29 H 2.706079 5.484833 7.357692 7.611180 6.150626 16 17 18 19 20 16 O 0.000000 17 C 3.737353 0.000000 18 C 3.943460 1.396309 0.000000 19 C 5.180533 2.423406 1.398503 0.000000 20 C 6.053146 2.809307 2.424569 1.394315 0.000000 21 C 5.918369 2.428961 2.791297 2.411762 1.398398 22 C 4.874976 1.402336 2.412552 2.782727 2.419154 23 H 5.177596 2.158142 3.398309 3.870303 3.403022 24 H 6.838448 3.409227 3.877502 3.399499 2.160254 25 H 7.045138 3.895163 3.409224 2.156676 1.085858 26 H 5.670248 3.402522 2.150792 1.086631 2.155875 27 H 3.492922 2.156146 1.086480 2.154622 3.405081 28 H 2.506236 2.151061 3.204638 4.402441 4.790416 29 H 3.801228 2.151996 3.328075 4.495899 4.796100 21 22 23 24 25 21 C 0.000000 22 C 1.393600 0.000000 23 H 2.151443 1.087580 0.000000 24 H 1.086243 2.149187 2.470205 0.000000 25 H 2.159738 3.404076 4.300348 2.492907 0.000000 26 H 3.399870 3.869322 4.956902 4.302873 2.488390 27 H 3.877721 3.400943 4.300785 4.963940 4.301377 28 H 4.154724 2.856704 2.829208 4.912309 5.853493 29 H 4.065062 2.718852 2.570289 4.773566 5.859482 26 27 28 29 26 H 0.000000 27 H 2.469475 0.000000 28 H 5.283282 3.435711 0.000000 29 H 5.419641 3.639225 1.766711 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222813 0.424590 1.364536 2 7 0 -0.111859 0.240074 0.827315 3 6 0 -0.914853 1.298565 0.367223 4 6 0 -2.197957 0.679136 -0.047838 5 6 0 -3.345318 1.254924 -0.571257 6 6 0 -4.418485 0.402847 -0.871111 7 6 0 -4.332526 -0.975211 -0.643000 8 6 0 -3.169053 -1.548328 -0.108973 9 6 0 -2.114146 -0.698113 0.180419 10 6 0 -0.774938 -0.989690 0.757676 11 8 0 -0.303543 -2.052548 1.116392 12 1 0 -3.095148 -2.615932 0.070535 13 1 0 -5.177907 -1.609473 -0.889531 14 1 0 -5.329947 0.817309 -1.289803 15 1 0 -3.406786 2.324129 -0.743925 16 8 0 -0.581057 2.469088 0.351451 17 6 0 2.343696 0.142569 0.382115 18 6 0 2.127749 -0.068085 -0.981216 19 6 0 3.208070 -0.303845 -1.837450 20 6 0 4.510823 -0.332313 -1.341327 21 6 0 4.731754 -0.118016 0.022779 22 6 0 3.655565 0.115296 0.876890 23 1 0 3.833812 0.277903 1.937370 24 1 0 5.741255 -0.136208 0.423405 25 1 0 5.347323 -0.517376 -2.008491 26 1 0 3.023063 -0.466457 -2.895796 27 1 0 1.118377 -0.042138 -1.382379 28 1 0 1.276346 1.464521 1.701309 29 1 0 1.330264 -0.215084 2.246553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342267 0.2353203 0.2249447 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.8867409753 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991590 -0.129291 -0.002180 0.005308 Ang= -14.87 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. Inv3: Mode=1 IEnd= 17036067. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 7.58D-15 for 2362 415. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 5.62D-14 for 1654 1636. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -783.467790907 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000657291 -0.000517936 0.000239479 2 7 0.003839566 -0.000242173 -0.000324788 3 6 -0.000134017 -0.001616912 -0.002282830 4 6 -0.001200295 -0.000199492 0.003729634 5 6 0.000255150 0.000470288 0.000353006 6 6 0.000610294 0.000162706 -0.000419855 7 6 -0.000540430 0.000532401 -0.000368492 8 6 -0.000293020 -0.000183562 0.000812187 9 6 0.001090015 -0.000224595 0.000596013 10 6 -0.001483664 0.000397441 -0.000611809 11 8 -0.002451519 -0.000879658 -0.000209112 12 1 -0.000184809 -0.000141328 0.000174140 13 1 -0.000186179 -0.000288150 0.000273887 14 1 0.000294451 -0.000183367 0.000221000 15 1 0.000452864 0.000165623 0.000265014 16 8 0.000781910 0.000638981 -0.000009536 17 6 -0.000960103 -0.000144011 -0.002678195 18 6 0.000706176 0.000379109 -0.000656736 19 6 -0.000213209 0.000704364 0.001294704 20 6 0.000391801 -0.000415729 -0.000191748 21 6 -0.000157306 0.000009092 -0.000233237 22 6 -0.000455578 0.001150083 0.000194729 23 1 -0.000034035 -0.000245343 0.000011245 24 1 -0.000179644 0.000262276 -0.000337066 25 1 -0.000148057 0.000346618 -0.000152644 26 1 -0.000113426 0.000242981 -0.000151679 27 1 -0.000612937 0.000220720 -0.000521058 28 1 0.000127081 -0.000462532 -0.000037405 29 1 0.000141628 0.000062104 0.001021152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839566 RMS 0.000898571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004169929 RMS 0.000783565 Search for a local minimum. Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.75D-03 DEPred=-1.68D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 1.4270D+00 1.4510D+00 Trust test= 1.04D+00 RLast= 4.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00362 0.01182 0.01858 0.01975 Eigenvalues --- 0.02212 0.02341 0.02608 0.02620 0.02627 Eigenvalues --- 0.02640 0.02684 0.02697 0.02740 0.02744 Eigenvalues --- 0.02769 0.02786 0.02791 0.02820 0.02827 Eigenvalues --- 0.02853 0.02943 0.02975 0.03029 0.04634 Eigenvalues --- 0.06352 0.10053 0.13345 0.15479 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16015 0.16034 0.20704 0.22002 0.22010 Eigenvalues --- 0.22475 0.22620 0.23574 0.24398 0.24570 Eigenvalues --- 0.24863 0.24996 0.25018 0.26882 0.27578 Eigenvalues --- 0.30492 0.31140 0.31216 0.31270 0.31658 Eigenvalues --- 0.31732 0.31877 0.32432 0.32945 0.33028 Eigenvalues --- 0.34298 0.35556 0.40924 0.42201 0.43794 Eigenvalues --- 0.46974 0.48469 0.48651 0.49170 0.49939 Eigenvalues --- 0.51178 0.51923 0.52851 0.53870 0.55057 Eigenvalues --- 0.56103 0.57027 0.57572 0.59220 0.92398 Eigenvalues --- 1.05363 RFO step: Lambda=-3.65293441D-04 EMin= 2.99066467D-03 Quartic linear search produced a step of -0.06346. Iteration 1 RMS(Cart)= 0.04643943 RMS(Int)= 0.00063035 Iteration 2 RMS(Cart)= 0.00106300 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74108 0.00218 0.00097 0.00386 0.00483 2.74591 R2 2.86658 0.00417 0.00044 0.01161 0.01205 2.87863 R3 2.06814 0.00022 -0.00012 0.00118 0.00105 2.06919 R4 2.06895 -0.00041 0.00026 -0.00176 -0.00151 2.06745 R5 2.65699 0.00049 0.00038 0.00181 0.00220 2.65919 R6 2.64349 0.00334 0.00092 0.00689 0.00781 2.65129 R7 2.80440 0.00341 -0.00139 0.00851 0.00712 2.81152 R8 2.30034 0.00083 0.00119 0.00007 0.00126 2.30161 R9 2.61980 0.00078 0.00026 0.00179 0.00205 2.62185 R10 2.64287 0.00018 0.00141 -0.00027 0.00114 2.64401 R11 2.65076 -0.00029 -0.00015 -0.00043 -0.00059 2.65018 R12 2.04997 0.00046 -0.00006 0.00220 0.00214 2.05212 R13 2.64458 0.00079 0.00044 0.00151 0.00195 2.64653 R14 2.05089 0.00032 -0.00007 0.00157 0.00150 2.05239 R15 2.65055 0.00007 -0.00007 0.00067 0.00060 2.65116 R16 2.05080 0.00036 -0.00006 0.00165 0.00159 2.05239 R17 2.61810 0.00105 0.00024 0.00202 0.00226 2.62036 R18 2.05056 0.00022 -0.00004 0.00093 0.00089 2.05145 R19 2.81037 0.00238 -0.00032 0.00603 0.00571 2.81608 R20 2.29938 0.00252 0.00129 0.00176 0.00306 2.30244 R21 2.63864 0.00101 0.00030 0.00148 0.00177 2.64042 R22 2.65003 0.00054 0.00038 0.00101 0.00139 2.65142 R23 2.64279 0.00026 0.00034 0.00058 0.00092 2.64371 R24 2.05315 -0.00062 -0.00017 -0.00031 -0.00047 2.05267 R25 2.63487 0.00024 0.00052 0.00047 0.00099 2.63587 R26 2.05343 0.00014 -0.00018 0.00092 0.00074 2.05418 R27 2.64259 0.00005 -0.00008 0.00096 0.00088 2.64347 R28 2.05197 0.00040 0.00009 0.00128 0.00137 2.05334 R29 2.63352 0.00071 0.00016 0.00156 0.00171 2.63523 R30 2.05270 0.00035 -0.00003 0.00155 0.00152 2.05422 R31 2.05523 0.00020 0.00001 0.00098 0.00099 2.05622 A1 2.00027 0.00303 0.00337 0.00328 0.00662 2.00689 A2 1.85444 -0.00061 -0.00165 0.00572 0.00399 1.85842 A3 1.89057 -0.00198 -0.00072 -0.01423 -0.01489 1.87568 A4 1.91751 -0.00051 -0.00071 0.00864 0.00785 1.92536 A5 1.91835 -0.00034 0.00052 -0.00379 -0.00324 1.91511 A6 1.87808 0.00027 -0.00123 0.00032 -0.00087 1.87721 A7 2.15427 0.00183 -0.00138 0.00999 0.00860 2.16288 A8 2.17295 -0.00136 0.00236 -0.01038 -0.00802 2.16493 A9 1.95500 -0.00048 -0.00093 0.00004 -0.00089 1.95410 A10 1.84531 0.00051 0.00110 0.00061 0.00167 1.84699 A11 2.17918 0.00016 -0.00043 0.00244 0.00196 2.18114 A12 2.25858 -0.00065 -0.00066 -0.00281 -0.00352 2.25506 A13 2.27550 -0.00028 0.00069 -0.00181 -0.00111 2.27439 A14 1.88976 -0.00027 -0.00042 -0.00132 -0.00173 1.88802 A15 2.11791 0.00055 -0.00028 0.00312 0.00284 2.12074 A16 2.05059 -0.00025 0.00007 -0.00142 -0.00135 2.04924 A17 2.11338 0.00042 0.00046 0.00241 0.00287 2.11625 A18 2.11921 -0.00017 -0.00053 -0.00098 -0.00151 2.11770 A19 2.11335 0.00001 0.00019 -0.00050 -0.00031 2.11303 A20 2.08635 -0.00010 -0.00004 -0.00056 -0.00059 2.08576 A21 2.08349 0.00009 -0.00015 0.00106 0.00091 2.08440 A22 2.11224 0.00023 0.00009 0.00122 0.00130 2.11354 A23 2.08362 -0.00002 -0.00006 0.00000 -0.00005 2.08357 A24 2.08731 -0.00021 -0.00004 -0.00120 -0.00123 2.08608 A25 2.04922 -0.00004 -0.00002 0.00003 0.00001 2.04923 A26 2.11940 -0.00015 -0.00030 -0.00071 -0.00100 2.11840 A27 2.11456 0.00019 0.00032 0.00067 0.00099 2.11556 A28 2.12306 -0.00051 -0.00004 -0.00243 -0.00247 2.12058 A29 1.88640 0.00045 -0.00003 0.00247 0.00243 1.88883 A30 2.27368 0.00006 0.00007 0.00000 0.00008 2.27376 A31 1.84815 -0.00020 0.00027 -0.00186 -0.00159 1.84655 A32 2.17680 0.00083 0.00041 0.00232 0.00273 2.17953 A33 2.25822 -0.00062 -0.00069 -0.00047 -0.00115 2.25707 A34 2.14851 -0.00024 0.00134 -0.00546 -0.00412 2.14439 A35 2.05597 0.00156 -0.00043 0.00869 0.00826 2.06423 A36 2.07857 -0.00132 -0.00091 -0.00321 -0.00413 2.07444 A37 2.09874 0.00109 0.00078 0.00394 0.00472 2.10345 A38 2.09507 -0.00017 0.00081 -0.00173 -0.00093 2.09415 A39 2.08935 -0.00093 -0.00159 -0.00216 -0.00377 2.08558 A40 2.10290 -0.00046 -0.00032 -0.00259 -0.00290 2.10000 A41 2.08291 0.00051 0.00004 0.00313 0.00317 2.08608 A42 2.09737 -0.00005 0.00028 -0.00054 -0.00027 2.09711 A43 2.08470 0.00011 -0.00020 0.00094 0.00074 2.08543 A44 2.09975 -0.00010 0.00028 -0.00113 -0.00085 2.09890 A45 2.09874 -0.00001 -0.00009 0.00020 0.00011 2.09884 A46 2.09613 0.00004 0.00023 -0.00010 0.00013 2.09626 A47 2.09906 -0.00032 -0.00031 -0.00156 -0.00186 2.09720 A48 2.08799 0.00029 0.00008 0.00165 0.00173 2.08972 A49 2.10533 0.00054 0.00042 0.00103 0.00145 2.10677 A50 2.08799 -0.00039 -0.00006 -0.00137 -0.00142 2.08657 A51 2.08987 -0.00016 -0.00037 0.00034 -0.00003 2.08984 D1 -1.73047 -0.00025 -0.00892 0.02738 0.01844 -1.71203 D2 1.46210 -0.00013 -0.01046 0.03670 0.02622 1.48832 D3 0.39047 0.00055 -0.00895 0.04445 0.03553 0.42600 D4 -2.70014 0.00067 -0.01049 0.05376 0.04331 -2.65684 D5 2.40400 -0.00040 -0.01147 0.04088 0.02940 2.43340 D6 -0.68661 -0.00027 -0.01301 0.05020 0.03718 -0.64944 D7 0.17113 0.00067 -0.00591 0.05634 0.05047 0.22161 D8 -2.98795 0.00064 -0.00649 0.05749 0.05104 -2.93690 D9 -1.91491 -0.00021 -0.00551 0.04043 0.03489 -1.88002 D10 1.20919 -0.00025 -0.00609 0.04158 0.03546 1.24466 D11 2.30484 -0.00002 -0.00390 0.03709 0.03318 2.33802 D12 -0.85424 -0.00005 -0.00448 0.03824 0.03375 -0.82049 D13 -3.10970 -0.00008 -0.00147 -0.00077 -0.00224 -3.11194 D14 0.01702 0.00034 -0.00057 0.01468 0.01414 0.03116 D15 -0.01342 -0.00022 -0.00005 -0.00937 -0.00942 -0.02283 D16 3.11330 0.00019 0.00085 0.00608 0.00697 3.12026 D17 3.11338 0.00001 0.00128 -0.00378 -0.00247 3.11091 D18 -0.02411 0.00016 0.00247 -0.00203 0.00046 -0.02365 D19 0.01768 0.00006 -0.00010 0.00430 0.00421 0.02188 D20 -3.11981 0.00020 0.00109 0.00605 0.00714 -3.11268 D21 3.13789 0.00027 -0.00015 0.01047 0.01033 -3.13497 D22 0.00330 0.00030 0.00018 0.01094 0.01113 0.01443 D23 0.01210 -0.00018 -0.00110 -0.00600 -0.00706 0.00504 D24 -3.12249 -0.00015 -0.00077 -0.00553 -0.00626 -3.12876 D25 -3.13990 0.00018 0.00033 0.00564 0.00597 -3.13393 D26 0.00465 0.00005 -0.00026 0.00181 0.00155 0.00620 D27 -0.00609 0.00014 -0.00003 0.00510 0.00506 -0.00103 D28 3.13845 0.00001 -0.00062 0.00126 0.00064 3.13909 D29 3.13887 -0.00016 -0.00063 -0.00431 -0.00493 3.13394 D30 0.00715 -0.00026 -0.00023 -0.00850 -0.00872 -0.00157 D31 0.00352 -0.00013 -0.00034 -0.00386 -0.00420 -0.00068 D32 -3.12820 -0.00023 0.00005 -0.00805 -0.00799 -3.13619 D33 0.00523 -0.00011 0.00008 -0.00411 -0.00402 0.00121 D34 -3.13302 -0.00021 -0.00071 -0.00673 -0.00743 -3.14046 D35 -3.13933 0.00002 0.00066 -0.00025 0.00041 -3.13892 D36 0.00560 -0.00008 -0.00013 -0.00288 -0.00300 0.00260 D37 -0.00176 0.00006 0.00026 0.00180 0.00206 0.00030 D38 -3.13661 -0.00012 -0.00146 -0.00233 -0.00379 -3.14040 D39 3.13650 0.00016 0.00104 0.00442 0.00547 -3.14122 D40 0.00165 -0.00002 -0.00068 0.00029 -0.00039 0.00127 D41 -0.00100 -0.00003 -0.00061 -0.00036 -0.00097 -0.00197 D42 -3.14153 -0.00004 -0.00163 0.00097 -0.00067 3.14098 D43 3.13384 0.00015 0.00111 0.00378 0.00489 3.13873 D44 -0.00670 0.00014 0.00009 0.00511 0.00519 -0.00151 D45 0.00015 0.00007 0.00065 0.00136 0.00200 0.00216 D46 3.12945 0.00020 0.00016 0.00658 0.00673 3.13618 D47 3.14069 0.00007 0.00168 0.00003 0.00171 -3.14079 D48 -0.01320 0.00020 0.00119 0.00526 0.00643 -0.00677 D49 -0.01499 0.00013 0.00020 0.00288 0.00309 -0.01190 D50 3.12224 -0.00002 -0.00105 0.00103 -0.00001 3.12223 D51 3.13762 0.00002 0.00064 -0.00178 -0.00113 3.13648 D52 -0.00834 -0.00013 -0.00060 -0.00363 -0.00423 -0.01257 D53 3.12488 -0.00002 -0.00016 -0.00070 -0.00086 3.12402 D54 -0.00892 -0.00024 -0.00021 -0.00765 -0.00786 -0.01678 D55 0.00099 -0.00002 0.00043 -0.00198 -0.00155 -0.00056 D56 -3.13282 -0.00023 0.00038 -0.00892 -0.00855 -3.14136 D57 -3.12439 0.00007 -0.00024 0.00272 0.00248 -3.12191 D58 0.01717 0.00009 0.00019 0.00244 0.00263 0.01980 D59 0.00043 0.00005 -0.00076 0.00379 0.00302 0.00346 D60 -3.14119 0.00007 -0.00033 0.00352 0.00317 -3.13801 D61 0.00079 -0.00008 -0.00025 -0.00206 -0.00230 -0.00151 D62 3.14101 -0.00006 0.00013 -0.00219 -0.00206 3.13895 D63 3.13462 0.00014 -0.00019 0.00487 0.00468 3.13930 D64 -0.00835 0.00015 0.00019 0.00473 0.00492 -0.00343 D65 -0.00396 0.00013 0.00038 0.00428 0.00466 0.00070 D66 3.13969 0.00001 0.00056 -0.00050 0.00005 3.13974 D67 3.13901 0.00012 0.00000 0.00442 0.00442 -3.13975 D68 -0.00052 -0.00000 0.00018 -0.00037 -0.00019 -0.00071 D69 0.00537 -0.00010 -0.00072 -0.00247 -0.00319 0.00218 D70 -3.14044 -0.00010 -0.00011 -0.00351 -0.00362 3.13912 D71 -3.13829 0.00002 -0.00089 0.00232 0.00142 -3.13686 D72 -0.00091 0.00002 -0.00029 0.00128 0.00099 0.00008 D73 -0.00363 0.00001 0.00092 -0.00157 -0.00066 -0.00429 D74 3.13799 -0.00001 0.00049 -0.00130 -0.00081 3.13718 D75 -3.14104 0.00001 0.00032 -0.00053 -0.00022 -3.14125 D76 0.00059 -0.00001 -0.00011 -0.00026 -0.00037 0.00022 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.206309 0.001800 NO RMS Displacement 0.046634 0.001200 NO Predicted change in Energy=-1.910203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146669 -0.014537 0.134801 2 7 0 -0.099930 0.022172 1.586658 3 6 0 1.064338 0.295432 2.328256 4 6 0 0.668535 0.189493 3.758516 5 6 0 1.417650 0.367275 4.912711 6 6 0 0.763916 0.189152 6.140581 7 6 0 -0.592264 -0.156224 6.193891 8 6 0 -1.340948 -0.335625 5.021071 9 6 0 -0.686400 -0.155347 3.812013 10 6 0 -1.191899 -0.276488 2.415406 11 8 0 -2.304843 -0.576243 2.020440 12 1 0 -2.392239 -0.603892 5.057121 13 1 0 -1.071408 -0.286248 7.159852 14 1 0 1.317744 0.320959 7.065496 15 1 0 2.469630 0.632670 4.866290 16 8 0 2.151581 0.561249 1.847982 17 6 0 -0.654660 1.260986 -0.525082 18 6 0 -0.803597 2.465416 0.167356 19 6 0 -1.254875 3.613328 -0.492814 20 6 0 -1.560285 3.569159 -1.853092 21 6 0 -1.412749 2.367136 -2.553230 22 6 0 -0.966060 1.223138 -1.892638 23 1 0 -0.857401 0.290299 -2.442158 24 1 0 -1.649814 2.319756 -3.613055 25 1 0 -1.912351 4.460917 -2.364442 26 1 0 -1.367201 4.541201 0.062213 27 1 0 -0.567584 2.515511 1.226451 28 1 0 0.870522 -0.238272 -0.203164 29 1 0 -0.782600 -0.857276 -0.152109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453073 0.000000 3 C 2.524651 1.407181 0.000000 4 C 3.719878 2.309870 1.487792 0.000000 5 C 5.041954 3.672162 2.609482 1.387425 0.000000 6 C 6.077832 4.638138 3.825620 2.383974 1.402413 7 C 6.077104 4.636896 4.229829 2.764089 2.440334 8 C 5.040341 3.669242 3.665363 2.430600 2.848802 9 C 3.719277 2.308173 2.338765 1.399152 2.431399 10 C 2.522357 1.403003 2.329226 2.341431 3.668884 11 O 2.920422 2.325491 3.493701 3.528206 4.807537 12 H 5.442348 4.206037 4.494821 3.418212 3.934371 13 H 7.090860 5.665631 5.314515 3.850041 3.416451 14 H 7.091656 5.667162 4.744081 3.372665 2.155599 15 H 5.445262 4.210859 2.920649 2.160443 1.085933 16 O 2.923777 2.329849 1.217957 2.446992 3.157348 17 C 1.523306 2.510345 3.468255 4.609572 5.887511 18 C 2.565693 2.911874 3.587130 4.499270 5.643982 19 C 3.844922 4.307494 4.934129 5.787570 6.848282 20 C 4.335079 5.152246 5.923648 6.919532 8.055821 21 C 3.807997 4.935689 5.852934 6.993713 8.231093 22 C 2.512718 3.781270 4.774841 5.972927 7.261360 23 H 2.690499 4.108164 5.142953 6.386470 7.699083 24 H 4.664204 5.892203 6.838399 8.015786 9.268776 25 H 5.421581 6.212771 6.945024 7.899155 8.989092 26 H 4.716960 4.934727 5.392021 6.061703 6.978853 27 H 2.787473 2.562262 2.967473 3.653725 4.705804 28 H 1.094969 2.052577 2.594320 3.989824 5.180562 29 H 1.094046 2.064650 3.300323 4.300524 5.656239 6 7 8 9 10 6 C 0.000000 7 C 1.400482 0.000000 8 C 2.441135 1.402931 0.000000 9 C 2.764838 2.383738 1.386635 0.000000 10 C 4.233079 3.827659 2.610595 1.490206 0.000000 11 O 5.194099 4.530677 3.160819 2.450763 1.218399 12 H 3.429886 2.175445 1.085579 2.159022 2.920046 13 H 2.152517 1.086078 2.156263 3.372446 4.745985 14 H 1.086078 2.153028 3.417515 3.850794 5.317761 15 H 2.174854 3.429296 3.934724 3.419503 4.498910 16 O 4.526641 5.189449 4.803191 3.524921 3.493227 17 C 6.898714 6.867093 5.812054 4.562608 3.361387 18 C 6.581633 6.575468 5.629665 4.490618 3.566868 19 C 7.733203 7.704583 6.782667 5.749574 4.857199 20 C 8.984718 8.920172 7.908828 6.835863 5.757151 21 C 9.223006 9.140715 8.042395 6.885261 5.632483 22 C 8.282183 8.211839 7.097158 5.875497 4.567179 23 H 8.735119 8.651648 7.505024 6.272359 4.901945 24 H 10.271270 10.169812 9.038506 7.885806 6.579705 25 H 9.886647 9.813545 8.824915 7.807780 6.768235 26 H 7.773580 7.762976 6.955171 6.048309 5.364548 27 H 5.597635 5.640411 4.808972 3.719237 3.098167 28 H 6.359022 6.562682 5.673863 4.307265 3.333460 29 H 6.563892 6.387442 5.229309 4.026937 2.664015 11 12 13 14 15 11 O 0.000000 12 H 3.038064 0.000000 13 H 5.293299 2.503392 0.000000 14 H 6.275403 4.318899 2.466910 0.000000 15 H 5.688227 5.020286 4.317845 2.502101 0.000000 16 O 4.602537 5.683523 6.270715 5.289185 3.035859 17 C 3.546575 6.136606 7.850211 7.898791 6.262816 18 C 3.865145 5.987841 7.519200 7.528819 6.012732 19 C 4.997137 7.062600 8.590905 8.636325 7.174696 20 C 5.722147 8.115266 9.815106 9.918420 8.367394 21 C 5.511603 8.228235 10.074766 10.205994 8.551639 22 C 4.510243 7.326061 9.178067 9.288587 7.604980 23 H 4.770824 7.706782 9.621683 9.753341 8.037398 24 H 6.368056 9.179917 11.098709 11.262017 9.576814 25 H 6.689859 8.997899 10.674967 10.793354 9.281202 26 H 5.558962 7.243742 8.588843 8.606122 7.285399 27 H 3.634202 5.266315 6.580952 6.516515 5.100803 28 H 3.891219 6.200798 7.614946 7.303846 5.386562 29 H 2.667615 5.458133 7.339908 7.608778 6.162895 16 17 18 19 20 16 O 0.000000 17 C 3.741130 0.000000 18 C 3.896592 1.397249 0.000000 19 C 5.137943 2.427923 1.398992 0.000000 20 C 6.043461 2.812726 2.423435 1.394841 0.000000 21 C 5.944438 2.431389 2.789680 2.413137 1.398864 22 C 4.914267 1.403072 2.411063 2.784947 2.420430 23 H 5.247160 2.158360 3.397586 3.873041 3.404698 24 H 6.882287 3.412756 3.876701 3.400766 2.160207 25 H 7.033311 3.899306 3.409012 2.157237 1.086582 26 H 5.604535 3.407702 2.153506 1.087024 2.156510 27 H 3.405774 2.156219 1.086229 2.152544 3.402824 28 H 2.547067 2.162773 3.201545 4.408632 4.809118 29 H 3.823873 2.154649 3.338080 4.508372 4.805358 21 22 23 24 25 21 C 0.000000 22 C 1.394505 0.000000 23 H 2.152673 1.088103 0.000000 24 H 1.087048 2.151727 2.473381 0.000000 25 H 2.160824 3.406065 4.302675 2.492495 0.000000 26 H 3.401349 3.871937 4.960034 4.303752 2.488431 27 H 3.875862 3.399665 4.300494 4.962898 4.299711 28 H 4.186202 2.891898 2.877186 4.952066 5.873490 29 H 4.069312 2.718680 2.562586 4.777420 5.869747 26 27 28 29 26 H 0.000000 27 H 2.469465 0.000000 28 H 5.284051 3.419835 0.000000 29 H 5.434266 3.649979 1.765952 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222701 0.242248 1.409235 2 7 0 -0.114668 0.135224 0.851194 3 6 0 -0.916068 1.241862 0.514641 4 6 0 -2.202417 0.677221 0.024729 5 6 0 -3.342921 1.314961 -0.441624 6 6 0 -4.420466 0.506879 -0.832344 7 6 0 -4.343493 -0.889145 -0.751464 8 6 0 -3.186407 -1.524756 -0.276736 9 6 0 -2.125659 -0.717502 0.105247 10 6 0 -0.785686 -1.079924 0.647314 11 8 0 -0.322698 -2.180629 0.889361 12 1 0 -3.122046 -2.606466 -0.211614 13 1 0 -5.194075 -1.488587 -1.062502 14 1 0 -5.329685 0.970544 -1.203694 15 1 0 -3.398793 2.397872 -0.500204 16 8 0 -0.577268 2.406974 0.620223 17 6 0 2.354566 0.093492 0.400664 18 6 0 2.148628 0.128945 -0.980870 19 6 0 3.227460 0.008107 -1.863309 20 6 0 4.524039 -0.147685 -1.373215 21 6 0 4.738156 -0.183135 0.008710 22 6 0 3.661079 -0.065966 0.886676 23 1 0 3.833994 -0.098463 1.960459 24 1 0 5.743810 -0.306416 0.402583 25 1 0 5.361009 -0.243170 -2.059528 26 1 0 3.048435 0.035379 -2.935142 27 1 0 1.144755 0.251863 -1.377132 28 1 0 1.277084 1.219410 1.900308 29 1 0 1.316845 -0.522905 2.185517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0297137 0.2339929 0.2239274 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1193.6741697132 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997992 -0.063338 0.000588 0.000657 Ang= -7.26 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. Inv3: Mode=1 IEnd= 17150643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2371 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2377 394. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.467997345 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000344622 0.000134512 -0.000139705 2 7 0.001993835 0.000062176 0.000589293 3 6 -0.000393322 0.000957336 -0.001562850 4 6 -0.001089531 -0.000684370 0.001310026 5 6 0.000231455 -0.000068702 -0.000258659 6 6 0.000059583 0.000106264 -0.000028699 7 6 -0.000319163 0.000024530 -0.000065461 8 6 -0.000056860 0.000148020 0.000437970 9 6 0.000816877 -0.000007100 0.000381278 10 6 -0.001060461 -0.000153613 -0.000510224 11 8 0.000972020 0.000273459 0.000474940 12 1 0.000126148 -0.000008154 0.000065041 13 1 0.000092489 -0.000055318 -0.000207320 14 1 -0.000161953 -0.000044470 -0.000177514 15 1 -0.000375924 -0.000066395 -0.000020677 16 8 -0.000521959 -0.000525898 -0.000016944 17 6 -0.000289864 -0.000557547 -0.000893299 18 6 0.000523303 0.000451175 0.000007564 19 6 0.000075461 -0.000181380 0.000496478 20 6 0.000001056 -0.000340246 -0.000245999 21 6 -0.000021788 0.000242659 0.000054913 22 6 0.000111327 0.000040080 0.000443550 23 1 -0.000093390 0.000104774 0.000069685 24 1 0.000010771 0.000019023 0.000244894 25 1 0.000048066 -0.000087392 -0.000030766 26 1 0.000042772 -0.000169623 -0.000128068 27 1 -0.000319132 0.000079962 -0.000187295 28 1 -0.000104452 0.000425778 0.000002139 29 1 0.000047258 -0.000119540 -0.000104291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993835 RMS 0.000467812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344526 RMS 0.000252347 Search for a local minimum. Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.06D-04 DEPred=-1.91D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1322D-01 Trust test= 1.08D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00298 0.00353 0.01181 0.01853 0.01993 Eigenvalues --- 0.02207 0.02417 0.02606 0.02623 0.02627 Eigenvalues --- 0.02644 0.02680 0.02713 0.02736 0.02760 Eigenvalues --- 0.02770 0.02787 0.02791 0.02827 0.02843 Eigenvalues --- 0.02867 0.02941 0.02974 0.02997 0.04675 Eigenvalues --- 0.06344 0.10231 0.13177 0.15469 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16018 0.16058 0.19532 0.21940 0.22014 Eigenvalues --- 0.22025 0.22619 0.23529 0.24107 0.24601 Eigenvalues --- 0.24813 0.24986 0.25070 0.26711 0.27782 Eigenvalues --- 0.30789 0.31140 0.31215 0.31295 0.31658 Eigenvalues --- 0.31805 0.32208 0.32516 0.32998 0.33191 Eigenvalues --- 0.34323 0.35129 0.41171 0.42053 0.43616 Eigenvalues --- 0.44813 0.48107 0.48487 0.49883 0.50816 Eigenvalues --- 0.51546 0.52366 0.52764 0.53917 0.55060 Eigenvalues --- 0.56114 0.57252 0.57571 0.59283 0.92938 Eigenvalues --- 1.05858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.22561843D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30347 -0.30347 Iteration 1 RMS(Cart)= 0.03135201 RMS(Int)= 0.00025679 Iteration 2 RMS(Cart)= 0.00051111 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74591 0.00041 0.00147 0.00055 0.00201 2.74792 R2 2.87863 -0.00028 0.00366 -0.00170 0.00196 2.88059 R3 2.06919 -0.00018 0.00032 -0.00078 -0.00046 2.06873 R4 2.06745 0.00009 -0.00046 0.00015 -0.00031 2.06714 R5 2.65919 -0.00134 0.00067 -0.00388 -0.00321 2.65598 R6 2.65129 0.00040 0.00237 -0.00092 0.00145 2.65274 R7 2.81152 0.00127 0.00216 0.00347 0.00564 2.81716 R8 2.30161 -0.00057 0.00038 -0.00226 -0.00188 2.29973 R9 2.62185 -0.00040 0.00062 -0.00143 -0.00080 2.62105 R10 2.64401 -0.00086 0.00035 -0.00357 -0.00323 2.64079 R11 2.65018 -0.00006 -0.00018 0.00019 0.00001 2.65018 R12 2.05212 -0.00038 0.00065 -0.00171 -0.00106 2.05105 R13 2.64653 -0.00007 0.00059 -0.00089 -0.00029 2.64623 R14 2.05239 -0.00024 0.00045 -0.00111 -0.00065 2.05174 R15 2.65116 -0.00050 0.00018 -0.00104 -0.00086 2.65030 R16 2.05239 -0.00022 0.00048 -0.00107 -0.00058 2.05180 R17 2.62036 0.00018 0.00069 -0.00019 0.00049 2.62085 R18 2.05145 -0.00012 0.00027 -0.00055 -0.00028 2.05116 R19 2.81608 0.00016 0.00173 -0.00010 0.00162 2.81770 R20 2.30244 -0.00111 0.00093 -0.00310 -0.00218 2.30026 R21 2.64042 0.00017 0.00054 -0.00009 0.00045 2.64087 R22 2.65142 -0.00059 0.00042 -0.00178 -0.00136 2.65007 R23 2.64371 -0.00049 0.00028 -0.00139 -0.00110 2.64261 R24 2.05267 -0.00025 -0.00014 -0.00069 -0.00083 2.05184 R25 2.63587 0.00006 0.00030 -0.00073 -0.00042 2.63544 R26 2.05418 -0.00021 0.00023 -0.00070 -0.00048 2.05370 R27 2.64347 -0.00046 0.00027 -0.00109 -0.00083 2.64264 R28 2.05334 -0.00007 0.00042 -0.00053 -0.00012 2.05322 R29 2.63523 -0.00017 0.00052 -0.00075 -0.00023 2.63500 R30 2.05422 -0.00024 0.00046 -0.00113 -0.00067 2.05356 R31 2.05622 -0.00014 0.00030 -0.00072 -0.00042 2.05580 A1 2.00689 0.00049 0.00201 0.00107 0.00307 2.00996 A2 1.85842 0.00000 0.00121 0.00075 0.00194 1.86036 A3 1.87568 -0.00015 -0.00452 0.00184 -0.00268 1.87300 A4 1.92536 -0.00040 0.00238 -0.00514 -0.00278 1.92258 A5 1.91511 -0.00007 -0.00098 0.00022 -0.00076 1.91435 A6 1.87721 0.00012 -0.00027 0.00148 0.00121 1.87842 A7 2.16288 0.00051 0.00261 0.00222 0.00482 2.16770 A8 2.16493 -0.00041 -0.00244 -0.00302 -0.00546 2.15946 A9 1.95410 -0.00010 -0.00027 0.00077 0.00050 1.95460 A10 1.84699 -0.00000 0.00051 -0.00155 -0.00107 1.84592 A11 2.18114 -0.00030 0.00059 -0.00133 -0.00078 2.18036 A12 2.25506 0.00030 -0.00107 0.00291 0.00181 2.25686 A13 2.27439 -0.00011 -0.00034 -0.00123 -0.00156 2.27283 A14 1.88802 0.00012 -0.00053 0.00151 0.00098 1.88900 A15 2.12074 -0.00001 0.00086 -0.00027 0.00059 2.12134 A16 2.04924 -0.00004 -0.00041 -0.00016 -0.00057 2.04867 A17 2.11625 -0.00002 0.00087 -0.00110 -0.00024 2.11601 A18 2.11770 0.00006 -0.00046 0.00127 0.00081 2.11851 A19 2.11303 0.00006 -0.00010 0.00030 0.00020 2.11323 A20 2.08576 0.00002 -0.00018 0.00023 0.00005 2.08581 A21 2.08440 -0.00008 0.00028 -0.00053 -0.00025 2.08414 A22 2.11354 -0.00012 0.00040 -0.00069 -0.00030 2.11324 A23 2.08357 0.00009 -0.00002 0.00050 0.00048 2.08405 A24 2.08608 0.00003 -0.00037 0.00020 -0.00018 2.08590 A25 2.04923 -0.00010 0.00000 -0.00042 -0.00042 2.04881 A26 2.11840 -0.00002 -0.00030 0.00020 -0.00011 2.11829 A27 2.11556 0.00012 0.00030 0.00022 0.00052 2.11608 A28 2.12058 0.00021 -0.00075 0.00125 0.00050 2.12108 A29 1.88883 -0.00031 0.00074 -0.00162 -0.00089 1.88794 A30 2.27376 0.00010 0.00002 0.00037 0.00040 2.27416 A31 1.84655 0.00029 -0.00048 0.00108 0.00059 1.84715 A32 2.17953 -0.00001 0.00083 -0.00063 0.00020 2.17973 A33 2.25707 -0.00029 -0.00035 -0.00047 -0.00081 2.25626 A34 2.14439 -0.00013 -0.00125 -0.00048 -0.00174 2.14265 A35 2.06423 0.00009 0.00251 -0.00076 0.00174 2.06597 A36 2.07444 0.00004 -0.00125 0.00119 -0.00006 2.07439 A37 2.10345 -0.00004 0.00143 -0.00147 -0.00004 2.10341 A38 2.09415 0.00018 -0.00028 0.00055 0.00026 2.09441 A39 2.08558 -0.00014 -0.00114 0.00092 -0.00023 2.08535 A40 2.10000 -0.00007 -0.00088 0.00074 -0.00014 2.09986 A41 2.08608 0.00005 0.00096 -0.00027 0.00069 2.08677 A42 2.09711 0.00002 -0.00008 -0.00047 -0.00055 2.09655 A43 2.08543 0.00003 0.00022 0.00008 0.00030 2.08573 A44 2.09890 0.00005 -0.00026 0.00034 0.00008 2.09899 A45 2.09884 -0.00008 0.00003 -0.00042 -0.00039 2.09846 A46 2.09626 0.00003 0.00004 -0.00027 -0.00023 2.09603 A47 2.09720 -0.00004 -0.00057 0.00035 -0.00022 2.09698 A48 2.08972 0.00000 0.00053 -0.00008 0.00044 2.09016 A49 2.10677 0.00000 0.00044 -0.00028 0.00016 2.10694 A50 2.08657 0.00002 -0.00043 0.00014 -0.00029 2.08628 A51 2.08984 -0.00002 -0.00001 0.00013 0.00013 2.08997 D1 -1.71203 0.00005 0.00560 -0.02891 -0.02331 -1.73534 D2 1.48832 0.00005 0.00796 -0.02819 -0.02024 1.46808 D3 0.42600 -0.00015 0.01078 -0.03422 -0.02343 0.40257 D4 -2.65684 -0.00015 0.01314 -0.03351 -0.02036 -2.67720 D5 2.43340 -0.00008 0.00892 -0.03129 -0.02237 2.41104 D6 -0.64944 -0.00008 0.01128 -0.03057 -0.01929 -0.66873 D7 0.22161 0.00012 0.01532 0.02861 0.04394 0.26554 D8 -2.93690 0.00006 0.01549 0.02513 0.04062 -2.89628 D9 -1.88002 0.00008 0.01059 0.03076 0.04135 -1.83867 D10 1.24466 0.00002 0.01076 0.02728 0.03803 1.28269 D11 2.33802 0.00022 0.01007 0.03194 0.04201 2.38002 D12 -0.82049 0.00016 0.01024 0.02845 0.03869 -0.78180 D13 -3.11194 0.00018 -0.00068 0.00901 0.00835 -3.10359 D14 0.03116 -0.00014 0.00429 -0.00686 -0.00254 0.02862 D15 -0.02283 0.00017 -0.00286 0.00825 0.00538 -0.01745 D16 3.12026 -0.00015 0.00211 -0.00763 -0.00550 3.11477 D17 3.11091 -0.00009 -0.00075 -0.00652 -0.00725 3.10366 D18 -0.02365 -0.00004 0.00014 -0.00447 -0.00431 -0.02796 D19 0.02188 -0.00011 0.00128 -0.00594 -0.00467 0.01721 D20 -3.11268 -0.00006 0.00217 -0.00389 -0.00173 -3.11441 D21 -3.13497 -0.00010 0.00313 -0.00550 -0.00238 -3.13734 D22 0.01443 -0.00014 0.00338 -0.00727 -0.00390 0.01053 D23 0.00504 0.00023 -0.00214 0.01128 0.00915 0.01419 D24 -3.12876 0.00019 -0.00190 0.00951 0.00763 -3.12112 D25 -3.13393 -0.00009 0.00181 -0.00403 -0.00222 -3.13615 D26 0.00620 -0.00004 0.00047 -0.00108 -0.00061 0.00559 D27 -0.00103 -0.00005 0.00154 -0.00206 -0.00052 -0.00156 D28 3.13909 0.00001 0.00019 0.00090 0.00109 3.14018 D29 3.13394 0.00008 -0.00150 0.00391 0.00241 3.13635 D30 -0.00157 0.00008 -0.00265 0.00381 0.00116 -0.00041 D31 -0.00068 0.00005 -0.00128 0.00233 0.00106 0.00038 D32 -3.13619 0.00005 -0.00243 0.00223 -0.00019 -3.13638 D33 0.00121 0.00003 -0.00122 0.00118 -0.00003 0.00117 D34 -3.14046 0.00001 -0.00226 0.00154 -0.00071 -3.14117 D35 -3.13892 -0.00003 0.00012 -0.00177 -0.00165 -3.14057 D36 0.00260 -0.00005 -0.00091 -0.00142 -0.00233 0.00027 D37 0.00030 -0.00000 0.00063 -0.00054 0.00008 0.00038 D38 -3.14040 -0.00005 -0.00115 -0.00037 -0.00152 3.14127 D39 -3.14122 0.00001 0.00166 -0.00090 0.00076 -3.14046 D40 0.00127 -0.00004 -0.00012 -0.00072 -0.00084 0.00043 D41 -0.00197 0.00000 -0.00029 0.00071 0.00041 -0.00155 D42 3.14098 -0.00004 -0.00020 0.00004 -0.00017 3.14081 D43 3.13873 0.00005 0.00149 0.00053 0.00202 3.14075 D44 -0.00151 0.00001 0.00158 -0.00014 0.00144 -0.00007 D45 0.00216 -0.00002 0.00061 -0.00158 -0.00097 0.00119 D46 3.13618 -0.00002 0.00204 -0.00146 0.00058 3.13676 D47 -3.14079 0.00002 0.00052 -0.00090 -0.00039 -3.14118 D48 -0.00677 0.00002 0.00195 -0.00079 0.00116 -0.00560 D49 -0.01190 0.00002 0.00094 0.00109 0.00203 -0.00988 D50 3.12223 -0.00003 -0.00000 -0.00108 -0.00107 3.12115 D51 3.13648 0.00002 -0.00034 0.00098 0.00063 3.13712 D52 -0.01257 -0.00003 -0.00128 -0.00119 -0.00247 -0.01504 D53 3.12402 -0.00004 -0.00026 -0.00199 -0.00225 3.12177 D54 -0.01678 -0.00015 -0.00238 -0.00548 -0.00786 -0.02464 D55 -0.00056 0.00003 -0.00047 0.00153 0.00106 0.00050 D56 -3.14136 -0.00009 -0.00259 -0.00195 -0.00455 3.13727 D57 -3.12191 0.00004 0.00075 0.00224 0.00300 -3.11891 D58 0.01980 0.00008 0.00080 0.00354 0.00434 0.02414 D59 0.00346 -0.00002 0.00092 -0.00112 -0.00020 0.00326 D60 -3.13801 0.00002 0.00096 0.00018 0.00114 -3.13687 D61 -0.00151 -0.00003 -0.00070 -0.00088 -0.00157 -0.00308 D62 3.13895 -0.00002 -0.00062 -0.00095 -0.00158 3.13738 D63 3.13930 0.00009 0.00142 0.00259 0.00401 -3.13987 D64 -0.00343 0.00009 0.00149 0.00251 0.00401 0.00058 D65 0.00070 0.00002 0.00142 -0.00023 0.00119 0.00189 D66 3.13974 0.00001 0.00002 0.00004 0.00006 3.13980 D67 -3.13975 0.00002 0.00134 -0.00015 0.00119 -3.13856 D68 -0.00071 0.00001 -0.00006 0.00012 0.00006 -0.00065 D69 0.00218 -0.00001 -0.00097 0.00064 -0.00033 0.00185 D70 3.13912 -0.00003 -0.00110 -0.00041 -0.00151 3.13760 D71 -3.13686 -0.00001 0.00043 0.00037 0.00081 -3.13606 D72 0.00008 -0.00002 0.00030 -0.00068 -0.00038 -0.00031 D73 -0.00429 0.00001 -0.00020 0.00004 -0.00017 -0.00446 D74 3.13718 -0.00003 -0.00025 -0.00127 -0.00151 3.13567 D75 -3.14125 0.00003 -0.00007 0.00109 0.00102 -3.14024 D76 0.00022 -0.00001 -0.00011 -0.00022 -0.00033 -0.00011 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.149325 0.001800 NO RMS Displacement 0.031398 0.001200 NO Predicted change in Energy=-4.168803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118757 0.003032 0.136840 2 7 0 -0.077527 0.039156 1.589944 3 6 0 1.080577 0.303717 2.341069 4 6 0 0.672117 0.186345 3.769984 5 6 0 1.414281 0.350874 4.930109 6 6 0 0.750540 0.167445 6.151818 7 6 0 -0.607917 -0.169924 6.192940 8 6 0 -1.348741 -0.335789 5.013697 9 6 0 -0.683440 -0.150763 3.810942 10 6 0 -1.178628 -0.257505 2.408563 11 8 0 -2.289032 -0.548414 2.003511 12 1 0 -2.401702 -0.597955 5.040082 13 1 0 -1.094647 -0.305759 7.153947 14 1 0 1.298343 0.288119 7.081423 15 1 0 2.467229 0.611478 4.892503 16 8 0 2.172957 0.560401 1.870091 17 6 0 -0.645627 1.269385 -0.528277 18 6 0 -0.769080 2.484816 0.150293 19 6 0 -1.236179 3.624001 -0.512745 20 6 0 -1.581404 3.560934 -1.862484 21 6 0 -1.459271 2.348571 -2.548671 22 6 0 -0.997544 1.212750 -1.884575 23 1 0 -0.909979 0.271211 -2.422464 24 1 0 -1.728833 2.286683 -3.599582 25 1 0 -1.945819 4.446145 -2.376418 26 1 0 -1.329839 4.560284 0.031014 27 1 0 -0.505671 2.548808 1.201699 28 1 0 0.902336 -0.203022 -0.199817 29 1 0 -0.740601 -0.849930 -0.150114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454137 0.000000 3 C 2.527338 1.405485 0.000000 4 C 3.722743 2.310023 1.490775 0.000000 5 C 5.044464 3.671425 2.610882 1.387000 0.000000 6 C 6.079693 4.638195 3.827441 2.383200 1.402417 7 C 6.078283 4.638168 4.232287 2.763355 2.440339 8 C 5.040971 3.671329 3.667900 2.429673 2.848295 9 C 3.720422 2.309985 2.340690 1.397445 2.429939 10 C 2.520303 1.403769 2.328848 2.340027 3.667628 11 O 2.915243 2.325302 3.492038 3.525436 4.805020 12 H 5.441948 4.208462 4.497104 3.417110 3.933713 13 H 7.091368 5.666713 5.316658 3.849004 3.416335 14 H 7.093425 5.666688 4.745379 3.371668 2.155350 15 H 5.447371 4.208353 2.920160 2.159448 1.085370 16 O 2.926904 2.326985 1.216964 2.449904 3.159620 17 C 1.524344 2.514569 3.485031 4.624334 5.906002 18 C 2.565610 2.920974 3.602489 4.523514 5.671633 19 C 3.844738 4.314497 4.953373 5.813849 6.882075 20 C 4.335356 5.155950 5.946887 6.941967 8.088136 21 C 3.809265 4.936673 5.877228 7.010237 8.257132 22 C 2.514321 3.781010 4.795936 5.984589 7.280086 23 H 2.692210 4.104418 5.162812 6.391920 7.711606 24 H 4.665647 5.891465 6.864130 8.030347 9.294200 25 H 5.421797 6.216437 6.969467 7.923240 9.024791 26 H 4.716616 4.943596 5.409697 6.092541 7.017867 27 H 2.786503 2.575343 2.975698 3.683001 4.734783 28 H 1.094727 2.054757 2.597048 3.995488 5.185077 29 H 1.093882 2.063478 3.294478 4.293810 5.647487 6 7 8 9 10 6 C 0.000000 7 C 1.400326 0.000000 8 C 2.440399 1.402479 0.000000 9 C 2.763558 2.383272 1.386896 0.000000 10 C 4.232521 3.828171 2.611856 1.491064 0.000000 11 O 5.192293 4.529980 3.160787 2.450073 1.217247 12 H 3.429056 2.174847 1.085428 2.159443 2.921765 13 H 2.152417 1.085768 2.155490 3.371765 4.746373 14 H 1.085732 2.152448 3.416402 3.849172 5.316833 15 H 2.174871 3.429030 3.933654 3.417236 4.496372 16 O 4.528893 5.191691 4.804974 3.525856 3.491711 17 C 6.912831 6.873702 5.812437 4.565859 3.352687 18 C 6.610428 6.602060 5.651948 4.511537 3.576009 19 C 7.766031 7.730122 6.799571 5.766163 4.858337 20 C 9.010148 8.930668 7.906987 6.838918 5.743217 21 C 9.237915 9.136923 8.025422 6.877009 5.607544 22 C 8.290482 8.204258 7.078663 5.864874 4.541528 23 H 8.734210 8.631977 7.473784 6.251779 4.867293 24 H 10.282425 10.157994 9.011681 7.870823 6.547780 25 H 9.915061 9.825068 8.822539 7.810800 6.753439 26 H 7.815962 7.801626 6.985629 6.074508 5.374634 27 H 5.634948 5.684579 4.854173 3.758648 3.128063 28 H 6.364240 6.568812 5.680290 4.313189 3.337218 29 H 6.555372 6.380779 5.224855 4.022694 2.662642 11 12 13 14 15 11 O 0.000000 12 H 3.039064 0.000000 13 H 5.292677 2.502438 0.000000 14 H 6.273295 4.317700 2.466648 0.000000 15 H 5.684509 5.019064 4.317687 2.502445 0.000000 16 O 4.599632 5.684905 6.272688 5.291226 3.037133 17 C 3.523510 6.130039 7.854888 7.915140 6.285505 18 C 3.865897 6.006577 7.546157 7.559119 6.039176 19 C 4.984886 7.072287 8.616334 8.673137 7.211604 20 C 5.686246 8.100288 9.822641 9.949761 8.409552 21 C 5.459247 8.195081 10.065744 10.226857 8.591039 22 C 4.459468 7.293915 9.165707 9.301353 7.635114 23 H 4.707741 7.659653 9.595554 9.757092 8.064122 24 H 6.304462 9.133328 11.079771 11.280156 9.619187 25 H 6.651856 8.980827 10.683303 10.828875 9.328284 26 H 5.559639 7.269600 8.629593 8.652572 7.324266 27 H 3.662794 5.313213 6.627571 6.552582 5.119904 28 H 3.893427 6.207188 7.620783 7.308522 5.389250 29 H 2.669578 5.455353 7.332856 7.599182 6.152550 16 17 18 19 20 16 O 0.000000 17 C 3.768188 0.000000 18 C 3.913650 1.397487 0.000000 19 C 5.165826 2.427593 1.398407 0.000000 20 C 6.085272 2.811936 2.422637 1.394616 0.000000 21 C 5.993003 2.430771 2.789145 2.412776 1.398426 22 C 4.957333 1.402355 2.410609 2.784420 2.419783 23 H 5.292840 2.157355 3.396907 3.872290 3.403919 24 H 6.936954 3.411912 3.875815 3.399954 2.159389 25 H 7.077864 3.898452 3.408195 2.157032 1.086519 26 H 5.625908 3.407487 2.153194 1.086771 2.155764 27 H 3.402287 2.156230 1.085787 2.151511 3.401591 28 H 2.545940 2.161495 3.184444 4.395143 4.806329 29 H 3.815636 2.154884 3.348371 4.515879 4.805714 21 22 23 24 25 21 C 0.000000 22 C 1.394382 0.000000 23 H 2.152457 1.087882 0.000000 24 H 1.086696 2.151595 2.473510 0.000000 25 H 2.160143 3.405286 4.301761 2.491282 0.000000 26 H 3.400470 3.871160 4.959030 4.302288 2.487607 27 H 3.874883 3.398835 4.299473 4.961566 4.298469 28 H 4.195823 2.907296 2.906811 4.967906 5.870634 29 H 4.062015 2.707218 2.539532 4.765897 5.870042 26 27 28 29 26 H 0.000000 27 H 2.468966 0.000000 28 H 5.265451 3.394009 0.000000 29 H 5.445220 3.665243 1.766409 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220002 0.292712 1.395720 2 7 0 -0.116923 0.168853 0.837327 3 6 0 -0.931350 1.259756 0.488005 4 6 0 -2.216172 0.670597 0.014154 5 6 0 -3.366501 1.288716 -0.453221 6 6 0 -4.435977 0.462439 -0.827737 7 6 0 -4.341268 -0.931273 -0.730229 8 6 0 -3.173983 -1.546105 -0.254442 9 6 0 -2.121752 -0.720224 0.111903 10 6 0 -0.773070 -1.058008 0.650636 11 8 0 -0.295758 -2.148585 0.904614 12 1 0 -3.095731 -2.625881 -0.176244 13 1 0 -5.186095 -1.545131 -1.027450 14 1 0 -5.352989 0.909892 -1.198802 15 1 0 -3.434920 2.369488 -0.525884 16 8 0 -0.608124 2.429151 0.583101 17 6 0 2.358334 0.112883 0.397978 18 6 0 2.165501 0.156854 -0.985442 19 6 0 3.248022 0.009382 -1.858335 20 6 0 4.535631 -0.179992 -1.357182 21 6 0 4.736774 -0.223733 0.026011 22 6 0 3.655391 -0.080935 0.894643 23 1 0 3.817530 -0.121403 1.969613 24 1 0 5.735124 -0.374494 0.427852 25 1 0 5.375890 -0.296150 -2.036149 26 1 0 3.079792 0.042176 -2.931506 27 1 0 1.168523 0.301994 -1.390293 28 1 0 1.275585 1.284062 1.856764 29 1 0 1.309323 -0.449465 2.194326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0329604 0.2335138 0.2231451 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1193.2900716910 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.84D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999970 0.007578 0.000424 -0.001524 Ang= 0.89 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. Inv3: Mode=1 IEnd= 17107632. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2214 770. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1558 596. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -783.468046334 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000504544 0.000483404 -0.000311874 2 7 0.000320960 0.000578914 -0.000148358 3 6 -0.001303751 -0.000831258 -0.000133330 4 6 0.000464359 0.000185469 -0.000086351 5 6 -0.000047367 0.000020392 0.000108150 6 6 0.000281713 0.000058524 -0.000118080 7 6 -0.000280812 -0.000086466 -0.000120882 8 6 -0.000033648 0.000086154 0.000163130 9 6 -0.000302884 0.000004144 -0.000319318 10 6 0.000415131 -0.000044176 0.000567876 11 8 -0.000426286 -0.000054666 -0.000205770 12 1 0.000028480 -0.000035284 0.000016699 13 1 0.000024630 0.000007332 0.000012813 14 1 -0.000021384 0.000019423 0.000028795 15 1 0.000017150 -0.000012648 0.000046478 16 8 0.000934156 0.000403496 -0.000153208 17 6 -0.000113702 -0.000755493 0.000289146 18 6 0.000242915 0.000138289 -0.000016010 19 6 0.000149891 0.000026803 0.000490501 20 6 -0.000150682 -0.000169683 -0.000507635 21 6 0.000007983 0.000324770 0.000067954 22 6 0.000106826 -0.000313728 0.000274269 23 1 -0.000067344 -0.000007453 -0.000043455 24 1 -0.000012835 -0.000036250 0.000012044 25 1 0.000032151 -0.000027249 -0.000033322 26 1 0.000045691 -0.000042865 0.000013661 27 1 -0.000033533 0.000060196 0.000149448 28 1 0.000117909 0.000171760 0.000387792 29 1 0.000108827 -0.000151849 -0.000431160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303751 RMS 0.000303494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036721 RMS 0.000172181 Search for a local minimum. Step number 7 out of a maximum of 168 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= -4.90D-05 DEPred=-4.17D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.4000D+00 3.4961D-01 Trust test= 1.18D+00 RLast= 1.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00355 0.01187 0.01827 0.02031 Eigenvalues --- 0.02220 0.02583 0.02611 0.02625 0.02626 Eigenvalues --- 0.02645 0.02672 0.02708 0.02733 0.02767 Eigenvalues --- 0.02779 0.02788 0.02794 0.02828 0.02840 Eigenvalues --- 0.02902 0.02946 0.02975 0.03054 0.04951 Eigenvalues --- 0.06343 0.10294 0.13903 0.15581 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16039 0.16053 0.21526 0.22007 0.22015 Eigenvalues --- 0.22573 0.22916 0.23793 0.24252 0.24609 Eigenvalues --- 0.24825 0.25036 0.25373 0.26801 0.27820 Eigenvalues --- 0.30923 0.31141 0.31262 0.31303 0.31658 Eigenvalues --- 0.31804 0.32189 0.32509 0.32994 0.33187 Eigenvalues --- 0.34333 0.38973 0.41279 0.42639 0.44092 Eigenvalues --- 0.46961 0.48039 0.48504 0.50095 0.51184 Eigenvalues --- 0.51545 0.52638 0.53434 0.54080 0.55044 Eigenvalues --- 0.56561 0.57345 0.57570 0.59171 0.96009 Eigenvalues --- 1.05797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.79980982D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.31071 -0.94275 -0.36796 Iteration 1 RMS(Cart)= 0.04515768 RMS(Int)= 0.00066226 Iteration 2 RMS(Cart)= 0.00127376 RMS(Int)= 0.00001118 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74792 -0.00034 0.00441 -0.00312 0.00129 2.74921 R2 2.88059 -0.00104 0.00701 -0.00694 0.00007 2.88066 R3 2.06873 -0.00004 -0.00021 -0.00002 -0.00024 2.06850 R4 2.06714 0.00017 -0.00096 0.00101 0.00005 2.06719 R5 2.65598 -0.00036 -0.00339 0.00089 -0.00250 2.65348 R6 2.65274 0.00015 0.00477 -0.00187 0.00290 2.65564 R7 2.81716 -0.00011 0.01001 -0.00502 0.00499 2.82215 R8 2.29973 0.00098 -0.00199 0.00199 -0.00000 2.29973 R9 2.62105 0.00007 -0.00030 0.00028 -0.00001 2.62103 R10 2.64079 0.00028 -0.00381 0.00246 -0.00136 2.63943 R11 2.65018 -0.00010 -0.00021 -0.00013 -0.00034 2.64984 R12 2.05105 0.00001 -0.00061 0.00031 -0.00029 2.05076 R13 2.64623 0.00022 0.00033 0.00026 0.00059 2.64682 R14 2.05174 0.00002 -0.00031 0.00019 -0.00011 2.05163 R15 2.65030 -0.00012 -0.00090 0.00017 -0.00073 2.64957 R16 2.05180 -0.00000 -0.00018 0.00009 -0.00009 2.05171 R17 2.62085 0.00008 0.00148 -0.00051 0.00097 2.62182 R18 2.05116 -0.00002 -0.00005 -0.00003 -0.00007 2.05109 R19 2.81770 -0.00024 0.00423 -0.00239 0.00183 2.81953 R20 2.30026 0.00047 -0.00173 0.00136 -0.00036 2.29990 R21 2.64087 0.00017 0.00124 -0.00032 0.00092 2.64179 R22 2.65007 -0.00022 -0.00127 0.00019 -0.00107 2.64899 R23 2.64261 -0.00011 -0.00111 0.00038 -0.00073 2.64188 R24 2.05184 0.00014 -0.00127 0.00095 -0.00032 2.05152 R25 2.63544 0.00047 -0.00019 0.00098 0.00078 2.63622 R26 2.05370 -0.00003 -0.00035 0.00005 -0.00030 2.05340 R27 2.64264 -0.00016 -0.00076 0.00011 -0.00066 2.64198 R28 2.05322 -0.00002 0.00035 -0.00020 0.00015 2.05337 R29 2.63500 0.00013 0.00032 0.00005 0.00038 2.63538 R30 2.05356 -0.00001 -0.00031 0.00013 -0.00019 2.05337 R31 2.05580 0.00002 -0.00018 0.00017 -0.00001 2.05578 A1 2.00996 -0.00054 0.00646 -0.00592 0.00052 2.01048 A2 1.86036 -0.00018 0.00401 -0.00530 -0.00132 1.85904 A3 1.87300 0.00050 -0.00899 0.00897 -0.00001 1.87300 A4 1.92258 0.00025 -0.00075 0.00005 -0.00074 1.92184 A5 1.91435 0.00004 -0.00219 0.00258 0.00040 1.91476 A6 1.87842 -0.00005 0.00127 -0.00008 0.00120 1.87962 A7 2.16770 -0.00022 0.00949 -0.00515 0.00432 2.17202 A8 2.15946 0.00018 -0.01011 0.00559 -0.00453 2.15493 A9 1.95460 0.00005 0.00033 -0.00028 0.00005 1.95465 A10 1.84592 0.00009 -0.00079 0.00079 -0.00001 1.84591 A11 2.18036 0.00024 -0.00030 0.00105 0.00072 2.18108 A12 2.25686 -0.00032 0.00107 -0.00175 -0.00071 2.25616 A13 2.27283 0.00011 -0.00246 0.00157 -0.00089 2.27194 A14 1.88900 -0.00009 0.00065 -0.00065 -0.00000 1.88900 A15 2.12134 -0.00002 0.00182 -0.00092 0.00090 2.12224 A16 2.04867 -0.00002 -0.00125 0.00054 -0.00071 2.04796 A17 2.11601 0.00006 0.00075 0.00003 0.00077 2.11678 A18 2.11851 -0.00004 0.00050 -0.00056 -0.00006 2.11844 A19 2.11323 0.00003 0.00015 0.00003 0.00018 2.11341 A20 2.08581 0.00001 -0.00015 0.00021 0.00006 2.08587 A21 2.08414 -0.00005 0.00000 -0.00024 -0.00024 2.08390 A22 2.11324 0.00004 0.00009 0.00007 0.00016 2.11340 A23 2.08405 -0.00005 0.00061 -0.00051 0.00010 2.08415 A24 2.08590 0.00001 -0.00069 0.00044 -0.00026 2.08564 A25 2.04881 -0.00002 -0.00054 0.00018 -0.00036 2.04845 A26 2.11829 -0.00001 -0.00051 0.00012 -0.00038 2.11791 A27 2.11608 0.00003 0.00105 -0.00030 0.00075 2.11683 A28 2.12108 -0.00002 -0.00026 0.00010 -0.00016 2.12092 A29 1.88794 -0.00001 -0.00027 0.00014 -0.00014 1.88780 A30 2.27416 0.00003 0.00055 -0.00024 0.00031 2.27446 A31 1.84715 -0.00003 0.00019 -0.00011 0.00007 1.84722 A32 2.17973 -0.00005 0.00126 -0.00075 0.00051 2.18024 A33 2.25626 0.00008 -0.00149 0.00093 -0.00057 2.25569 A34 2.14265 -0.00016 -0.00380 0.00100 -0.00281 2.13985 A35 2.06597 -0.00003 0.00532 -0.00248 0.00283 2.06880 A36 2.07439 0.00019 -0.00159 0.00144 -0.00015 2.07424 A37 2.10341 -0.00008 0.00168 -0.00098 0.00069 2.10410 A38 2.09441 0.00011 0.00001 0.00061 0.00059 2.09500 A39 2.08535 -0.00003 -0.00169 0.00040 -0.00132 2.08403 A40 2.09986 -0.00007 -0.00125 0.00027 -0.00097 2.09889 A41 2.08677 -0.00001 0.00207 -0.00112 0.00094 2.08771 A42 2.09655 0.00008 -0.00082 0.00085 0.00003 2.09658 A43 2.08573 -0.00001 0.00066 -0.00023 0.00043 2.08616 A44 2.09899 0.00004 -0.00020 0.00031 0.00010 2.09909 A45 2.09846 -0.00004 -0.00047 -0.00007 -0.00054 2.09792 A46 2.09603 0.00006 -0.00026 0.00042 0.00016 2.09619 A47 2.09698 0.00000 -0.00097 0.00049 -0.00048 2.09650 A48 2.09016 -0.00006 0.00122 -0.00090 0.00032 2.09048 A49 2.10694 -0.00010 0.00075 -0.00091 -0.00016 2.10678 A50 2.08628 0.00010 -0.00090 0.00107 0.00016 2.08644 A51 2.08997 -0.00001 0.00015 -0.00016 -0.00001 2.08996 D1 -1.73534 0.00005 -0.02377 0.00406 -0.01972 -1.75506 D2 1.46808 0.00005 -0.01688 0.00071 -0.01618 1.45190 D3 0.40257 -0.00012 -0.01764 -0.00369 -0.02132 0.38124 D4 -2.67720 -0.00012 -0.01075 -0.00705 -0.01778 -2.69498 D5 2.41104 -0.00003 -0.01850 -0.00209 -0.02058 2.39045 D6 -0.66873 -0.00003 -0.01160 -0.00544 -0.01704 -0.68577 D7 0.26554 -0.00008 0.07616 -0.00384 0.07233 0.33787 D8 -2.89628 -0.00016 0.07203 -0.00617 0.06586 -2.83042 D9 -1.83867 0.00035 0.06703 0.00723 0.07426 -1.76441 D10 1.28269 0.00026 0.06290 0.00490 0.06779 1.35048 D11 2.38002 0.00023 0.06727 0.00572 0.07299 2.45302 D12 -0.78180 0.00015 0.06313 0.00339 0.06652 -0.71527 D13 -3.10359 -0.00010 0.01012 -0.00853 0.00163 -3.10196 D14 0.02862 0.00006 0.00188 0.00075 0.00268 0.03130 D15 -0.01745 -0.00010 0.00359 -0.00531 -0.00172 -0.01917 D16 3.11477 0.00006 -0.00464 0.00397 -0.00067 3.11409 D17 3.10366 0.00008 -0.01041 0.00867 -0.00169 3.10198 D18 -0.02796 -0.00001 -0.00548 0.00239 -0.00305 -0.03101 D19 0.01721 0.00010 -0.00457 0.00587 0.00130 0.01851 D20 -3.11441 0.00000 0.00036 -0.00041 -0.00007 -3.11448 D21 -3.13734 0.00008 0.00069 0.00243 0.00311 -3.13423 D22 0.01053 0.00006 -0.00101 0.00251 0.00150 0.01203 D23 0.01419 -0.00010 0.00940 -0.00743 0.00199 0.01618 D24 -3.12112 -0.00011 0.00770 -0.00735 0.00038 -3.12075 D25 -3.13615 -0.00001 -0.00071 -0.00033 -0.00104 -3.13719 D26 0.00559 -0.00002 -0.00022 -0.00053 -0.00075 0.00484 D27 -0.00156 0.00001 0.00118 -0.00042 0.00076 -0.00080 D28 3.14018 0.00001 0.00166 -0.00061 0.00105 3.14123 D29 3.13635 0.00000 0.00134 -0.00025 0.00110 3.13745 D30 -0.00041 -0.00001 -0.00169 0.00095 -0.00074 -0.00115 D31 0.00038 -0.00001 -0.00016 -0.00018 -0.00034 0.00004 D32 -3.13638 -0.00002 -0.00319 0.00101 -0.00218 -3.13855 D33 0.00117 0.00000 -0.00152 0.00092 -0.00060 0.00057 D34 -3.14117 0.00001 -0.00367 0.00206 -0.00161 3.14040 D35 -3.14057 0.00001 -0.00201 0.00111 -0.00089 -3.14146 D36 0.00027 0.00001 -0.00416 0.00225 -0.00190 -0.00163 D37 0.00038 -0.00001 0.00087 -0.00084 0.00003 0.00041 D38 3.14127 -0.00001 -0.00339 0.00127 -0.00212 3.13914 D39 -3.14046 -0.00002 0.00301 -0.00198 0.00104 -3.13942 D40 0.00043 -0.00001 -0.00125 0.00013 -0.00112 -0.00069 D41 -0.00155 0.00001 0.00018 0.00021 0.00040 -0.00116 D42 3.14081 -0.00001 -0.00047 -0.00026 -0.00073 3.14008 D43 3.14075 0.00000 0.00445 -0.00189 0.00255 -3.13988 D44 -0.00007 -0.00001 0.00379 -0.00237 0.00142 0.00135 D45 0.00119 0.00000 -0.00053 0.00029 -0.00025 0.00094 D46 3.13676 0.00002 0.00324 -0.00120 0.00204 3.13879 D47 -3.14118 0.00002 0.00012 0.00076 0.00088 -3.14030 D48 -0.00560 0.00003 0.00389 -0.00073 0.00317 -0.00244 D49 -0.00988 -0.00005 0.00379 -0.00407 -0.00028 -0.01015 D50 3.12115 0.00005 -0.00141 0.00257 0.00117 3.12233 D51 3.13712 -0.00006 0.00041 -0.00274 -0.00233 3.13479 D52 -0.01504 0.00004 -0.00479 0.00390 -0.00088 -0.01591 D53 3.12177 -0.00009 -0.00326 -0.00225 -0.00549 3.11628 D54 -0.02464 -0.00008 -0.01319 0.00247 -0.01071 -0.03535 D55 0.00050 -0.00001 0.00082 0.00014 0.00096 0.00146 D56 3.13727 0.00000 -0.00911 0.00486 -0.00426 3.13301 D57 -3.11891 0.00008 0.00484 0.00106 0.00592 -3.11300 D58 0.02414 0.00009 0.00666 0.00067 0.00734 0.03148 D59 0.00326 -0.00000 0.00085 -0.00118 -0.00034 0.00292 D60 -3.13687 0.00001 0.00267 -0.00158 0.00109 -3.13578 D61 -0.00308 0.00001 -0.00291 0.00139 -0.00151 -0.00459 D62 3.13738 0.00002 -0.00282 0.00177 -0.00105 3.13632 D63 -3.13987 0.00000 0.00698 -0.00331 0.00367 -3.13620 D64 0.00058 0.00001 0.00706 -0.00293 0.00413 0.00471 D65 0.00189 -0.00001 0.00327 -0.00187 0.00140 0.00329 D66 3.13980 0.00001 0.00009 0.00041 0.00050 3.14029 D67 -3.13856 -0.00002 0.00319 -0.00225 0.00094 -3.13762 D68 -0.00065 0.00000 0.00001 0.00003 0.00003 -0.00061 D69 0.00185 -0.00000 -0.00160 0.00083 -0.00078 0.00107 D70 3.13760 -0.00001 -0.00332 0.00154 -0.00177 3.13583 D71 -3.13606 -0.00002 0.00158 -0.00145 0.00013 -3.13593 D72 -0.00031 -0.00002 -0.00014 -0.00073 -0.00087 -0.00117 D73 -0.00446 0.00001 -0.00046 0.00071 0.00025 -0.00421 D74 3.13567 -0.00000 -0.00228 0.00110 -0.00118 3.13449 D75 -3.14024 0.00001 0.00125 -0.00001 0.00124 -3.13899 D76 -0.00011 0.00000 -0.00057 0.00038 -0.00018 -0.00029 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.231018 0.001800 NO RMS Displacement 0.045209 0.001200 NO Predicted change in Energy=-3.800316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083763 0.018017 0.134468 2 7 0 -0.052223 0.049817 1.588597 3 6 0 1.096226 0.312615 2.352583 4 6 0 0.672198 0.186611 3.778981 5 6 0 1.401921 0.350040 4.947117 6 6 0 0.725947 0.159147 6.160743 7 6 0 -0.631895 -0.183502 6.186208 8 6 0 -1.359626 -0.347347 4.999016 9 6 0 -0.681799 -0.155334 3.803783 10 6 0 -1.161961 -0.256008 2.394716 11 8 0 -2.267281 -0.547519 1.976969 12 1 0 -2.411600 -0.614180 5.013834 13 1 0 -1.127766 -0.327020 7.141353 14 1 0 1.263479 0.277078 7.096605 15 1 0 2.453876 0.615464 4.921925 16 8 0 2.193040 0.575184 1.895359 17 6 0 -0.632798 1.275160 -0.530281 18 6 0 -0.706007 2.505469 0.129501 19 6 0 -1.189505 3.638640 -0.531268 20 6 0 -1.600234 3.554755 -1.861822 21 6 0 -1.528691 2.328237 -2.529020 22 6 0 -1.050884 1.198179 -1.866052 23 1 0 -1.003926 0.245271 -2.388769 24 1 0 -1.851083 2.250780 -3.563795 25 1 0 -1.977189 4.435112 -2.375213 26 1 0 -1.244415 4.586197 -0.002265 27 1 0 -0.394833 2.585305 1.166497 28 1 0 0.944067 -0.163819 -0.195160 29 1 0 -0.685134 -0.847254 -0.159289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454819 0.000000 3 C 2.529664 1.404163 0.000000 4 C 3.725907 2.311121 1.493415 0.000000 5 C 5.047682 3.672101 2.612749 1.386992 0.000000 6 C 6.082067 4.639183 3.829195 2.382526 1.402237 7 C 6.079854 4.639880 4.234290 2.762676 2.440578 8 C 5.042336 3.673963 3.670200 2.429383 2.848716 9 C 3.721771 2.312035 2.342292 1.396727 2.429918 10 C 2.519190 1.405302 2.329059 2.340137 3.668179 11 O 2.912454 2.326827 3.492005 3.525157 4.805251 12 H 5.443043 4.211865 4.499562 3.417007 3.934097 13 H 7.092633 5.668501 5.318608 3.848276 3.416490 14 H 7.096022 5.667528 4.747102 3.371116 2.155177 15 H 5.451266 4.208511 2.921720 2.159771 1.085215 16 O 2.931724 2.326224 1.216962 2.451935 3.160662 17 C 1.524381 2.515587 3.496702 4.632245 5.915896 18 C 2.564104 2.930294 3.605378 4.538200 5.683191 19 C 3.843797 4.320519 4.960202 5.827580 6.895149 20 C 4.335132 5.156192 5.961844 6.951762 8.102147 21 C 3.810393 4.932131 5.897709 7.015793 8.270089 22 C 2.515985 3.775004 4.815723 5.988212 7.290738 23 H 2.695379 4.094311 5.186096 6.391712 7.721030 24 H 4.667525 5.884494 6.888152 8.033934 9.307549 25 H 5.421650 6.216759 6.985194 7.933670 9.040062 26 H 4.715303 4.952868 5.411785 6.109631 7.031679 27 H 2.784388 2.593116 2.965667 3.703696 4.745295 28 H 1.094602 2.054269 2.596370 3.998814 5.188130 29 H 1.093908 2.064078 3.290599 4.291993 5.644882 6 7 8 9 10 6 C 0.000000 7 C 1.400639 0.000000 8 C 2.440442 1.402092 0.000000 9 C 2.763313 2.383113 1.387408 0.000000 10 C 4.233144 3.829052 2.613388 1.492033 0.000000 11 O 5.192567 4.530418 3.161752 2.450472 1.217055 12 H 3.428941 2.174234 1.085389 2.160319 2.923982 13 H 2.152721 1.085720 2.154943 3.371607 4.747292 14 H 1.085673 2.152533 3.416206 3.848864 5.317396 15 H 2.174542 3.429102 3.933922 3.417137 4.496723 16 O 4.529785 5.193000 4.806786 3.527101 3.492315 17 C 6.918199 6.873058 5.808092 4.564300 3.343665 18 C 6.628091 6.627198 5.681369 4.536608 3.600673 19 C 7.781955 7.748817 6.819169 5.783137 4.871387 20 C 9.016807 8.926535 7.896543 6.834279 5.729931 21 C 9.235817 9.114180 7.991161 6.854907 5.572789 22 C 8.286504 8.180677 7.043659 5.840826 4.503458 23 H 8.723189 8.593747 7.420046 6.213852 4.812274 24 H 10.275341 10.122979 8.961781 7.838228 6.500978 25 H 9.922367 9.820353 8.810934 7.805782 6.739690 26 H 7.839882 7.837245 7.026090 6.106116 5.403634 27 H 5.664351 5.737594 4.921328 3.814280 3.189054 28 H 6.367840 6.573120 5.685082 4.316835 3.339357 29 H 6.553381 6.380340 5.226180 4.023023 2.664559 11 12 13 14 15 11 O 0.000000 12 H 3.041024 0.000000 13 H 5.293201 2.501405 0.000000 14 H 6.273507 4.317230 2.466777 0.000000 15 H 5.684594 5.019296 4.317673 2.502156 0.000000 16 O 4.600172 5.687019 6.273929 5.292062 3.038052 17 C 3.504282 6.121353 7.852767 7.922211 6.299945 18 C 3.895054 6.041355 7.574097 7.575298 6.043534 19 C 4.997677 7.094234 8.637093 8.689170 7.221573 20 C 5.657730 8.081645 9.815730 9.959791 8.431753 21 C 5.396241 8.144446 10.036296 10.230157 8.620383 22 C 4.392708 7.243551 9.135945 9.302361 7.661561 23 H 4.613485 7.584111 9.548093 9.752664 8.095658 24 H 6.221234 9.060789 11.034873 11.280076 9.654759 25 H 6.622103 8.960027 10.675414 10.840042 9.352661 26 H 5.596307 7.318982 8.670905 8.674791 7.327463 27 H 3.738650 5.395003 6.687132 6.576024 5.108684 28 H 3.895911 6.212645 7.625192 7.312062 5.391787 29 H 2.675188 5.458591 7.332527 7.596658 6.149119 16 17 18 19 20 16 O 0.000000 17 C 3.789335 0.000000 18 C 3.904962 1.397975 0.000000 19 C 5.168645 2.428160 1.398020 0.000000 20 C 6.114178 2.811670 2.421985 1.395030 0.000000 21 C 6.041490 2.430340 2.788540 2.413135 1.398077 22 C 5.005934 1.401786 2.410432 2.785088 2.419764 23 H 5.355669 2.156938 3.396901 3.872945 3.403813 24 H 6.997493 3.411489 3.875113 3.400009 2.158701 25 H 7.108280 3.898264 3.407788 2.157533 1.086598 26 H 5.612958 3.408203 2.153294 1.086611 2.156022 27 H 3.356920 2.156888 1.085617 2.150214 3.400520 28 H 2.544863 2.160895 3.154877 4.373076 4.804063 29 H 3.811666 2.155230 3.365203 4.529460 4.807672 21 22 23 24 25 21 C 0.000000 22 C 1.394581 0.000000 23 H 2.152625 1.087874 0.000000 24 H 1.086598 2.151887 2.473949 0.000000 25 H 2.159567 3.405147 4.301418 2.489967 0.000000 26 H 3.400543 3.871670 4.959524 4.301944 2.488106 27 H 3.874089 3.398658 4.299613 4.960669 4.297598 28 H 4.215658 2.937132 2.962086 4.999085 5.868265 29 H 4.051043 2.688979 2.503162 4.748464 5.872233 26 27 28 29 26 H 0.000000 27 H 2.468069 0.000000 28 H 5.233480 3.347305 0.000000 29 H 5.464416 3.691131 1.767107 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219081 0.284626 1.399221 2 7 0 -0.117740 0.165944 0.837687 3 6 0 -0.944461 1.254948 0.517880 4 6 0 -2.225547 0.662285 0.030173 5 6 0 -3.382014 1.279933 -0.422422 6 6 0 -4.442506 0.451558 -0.816655 7 6 0 -4.332882 -0.943337 -0.753088 8 6 0 -3.159338 -1.557103 -0.292711 9 6 0 -2.115778 -0.728657 0.094021 10 6 0 -0.761531 -1.064555 0.622558 11 8 0 -0.271952 -2.155745 0.848038 12 1 0 -3.070340 -2.637572 -0.240397 13 1 0 -5.171864 -1.558792 -1.063110 14 1 0 -5.364782 0.897851 -1.175704 15 1 0 -3.461913 2.361174 -0.469615 16 8 0 -0.634901 2.425414 0.641076 17 6 0 2.359258 0.115270 0.401699 18 6 0 2.180784 0.257300 -0.977543 19 6 0 3.263250 0.122292 -1.851901 20 6 0 4.537992 -0.151038 -1.355483 21 6 0 4.724900 -0.293007 0.022752 22 6 0 3.642504 -0.163020 0.892453 23 1 0 3.793320 -0.281191 1.963322 24 1 0 5.712674 -0.511265 0.419440 25 1 0 5.379240 -0.257205 -2.034987 26 1 0 3.106280 0.230861 -2.921620 27 1 0 1.193826 0.465019 -1.379202 28 1 0 1.272970 1.272119 1.868377 29 1 0 1.307320 -0.464937 2.191056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0306253 0.2335986 0.2229255 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1192.9720605682 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.84D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999897 -0.014259 0.000410 -0.001287 Ang= -1.64 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. Inv3: Mode=1 IEnd= 17337648. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1811 981. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1836 222. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.468104765 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000313267 0.000488497 -0.000408553 2 7 -0.001377898 0.000227959 0.000019033 3 6 -0.001311873 -0.000792403 0.000983593 4 6 0.001259923 0.000442188 -0.001407825 5 6 -0.000236214 -0.000030102 0.000152553 6 6 0.000114966 -0.000029715 -0.000009980 7 6 -0.000010409 -0.000188341 -0.000007393 8 6 0.000090381 0.000048502 -0.000204372 9 6 -0.000869860 -0.000060790 -0.000703587 10 6 0.001037034 0.000347553 0.001086362 11 8 -0.000248610 -0.000093629 -0.000386900 12 1 -0.000003251 0.000000984 -0.000059551 13 1 0.000019566 0.000100795 0.000065791 14 1 -0.000009608 0.000072657 0.000072030 15 1 0.000117595 -0.000024321 -0.000008409 16 8 0.001026599 0.000445127 -0.000128772 17 6 -0.000046343 -0.000655959 0.000842842 18 6 -0.000030098 0.000154009 0.000108640 19 6 0.000176883 -0.000172845 0.000085570 20 6 -0.000197657 -0.000014267 -0.000460049 21 6 0.000045771 0.000408217 0.000026849 22 6 0.000023915 -0.000500380 0.000162261 23 1 -0.000064415 0.000007307 -0.000037184 24 1 -0.000007390 -0.000084659 -0.000053914 25 1 0.000032350 -0.000045633 0.000024440 26 1 0.000045847 0.000015940 0.000090350 27 1 0.000222618 -0.000050321 0.000316036 28 1 0.000258711 0.000022729 0.000400110 29 1 0.000254731 -0.000039099 -0.000559974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407825 RMS 0.000449994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383381 RMS 0.000280052 Search for a local minimum. Step number 8 out of a maximum of 168 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= -5.84D-05 DEPred=-3.80D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.4000D+00 5.3741D-01 Trust test= 1.54D+00 RLast= 1.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00360 0.01210 0.01817 0.02035 Eigenvalues --- 0.02244 0.02595 0.02615 0.02625 0.02638 Eigenvalues --- 0.02645 0.02690 0.02712 0.02735 0.02769 Eigenvalues --- 0.02782 0.02790 0.02797 0.02827 0.02838 Eigenvalues --- 0.02944 0.02970 0.03008 0.03109 0.04791 Eigenvalues --- 0.06349 0.10308 0.13868 0.15640 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16042 0.16074 0.21567 0.22009 0.22014 Eigenvalues --- 0.22622 0.23363 0.23812 0.24552 0.24664 Eigenvalues --- 0.24914 0.25280 0.26223 0.27726 0.28584 Eigenvalues --- 0.30826 0.31186 0.31287 0.31331 0.31660 Eigenvalues --- 0.31801 0.32136 0.32485 0.33007 0.33117 Eigenvalues --- 0.34329 0.38044 0.41294 0.42452 0.44213 Eigenvalues --- 0.48013 0.48491 0.50035 0.50283 0.51289 Eigenvalues --- 0.52491 0.53137 0.53747 0.54981 0.55849 Eigenvalues --- 0.57257 0.57561 0.59020 0.89664 1.02307 Eigenvalues --- 1.07576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.99680095D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.30233 -0.61990 -0.07778 Iteration 1 RMS(Cart)= 0.12926465 RMS(Int)= 0.01599345 Iteration 2 RMS(Cart)= 0.05206465 RMS(Int)= 0.00089504 Iteration 3 RMS(Cart)= 0.00156506 RMS(Int)= 0.00003854 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00003853 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74921 -0.00054 0.00436 0.00054 0.00490 2.75411 R2 2.88066 -0.00133 0.00245 -0.00308 -0.00064 2.88002 R3 2.06850 0.00012 -0.00071 0.00037 -0.00034 2.06816 R4 2.06719 0.00004 -0.00023 -0.00008 -0.00031 2.06688 R5 2.65348 0.00004 -0.00706 -0.00211 -0.00918 2.64431 R6 2.65564 -0.00068 0.00741 0.00141 0.00882 2.66446 R7 2.82215 -0.00138 0.01446 0.00160 0.01606 2.83821 R8 2.29973 0.00107 -0.00122 0.00120 -0.00002 2.29971 R9 2.62103 0.00009 -0.00043 0.00020 -0.00023 2.62080 R10 2.63943 0.00059 -0.00487 0.00008 -0.00479 2.63464 R11 2.64984 -0.00000 -0.00072 -0.00037 -0.00109 2.64875 R12 2.05076 0.00011 -0.00116 0.00013 -0.00103 2.04973 R13 2.64682 0.00007 0.00113 0.00067 0.00180 2.64862 R14 2.05163 0.00007 -0.00056 0.00013 -0.00043 2.05120 R15 2.64957 0.00012 -0.00201 -0.00047 -0.00248 2.64709 R16 2.05171 0.00004 -0.00047 0.00009 -0.00038 2.05133 R17 2.62182 -0.00022 0.00245 0.00053 0.00299 2.62481 R18 2.05109 0.00000 -0.00028 -0.00001 -0.00028 2.05080 R19 2.81953 -0.00086 0.00524 0.00003 0.00526 2.82480 R20 2.29990 0.00038 -0.00201 0.00029 -0.00172 2.29818 R21 2.64179 0.00005 0.00230 0.00100 0.00332 2.64511 R22 2.64899 -0.00004 -0.00299 -0.00090 -0.00387 2.64512 R23 2.64188 -0.00003 -0.00216 -0.00071 -0.00287 2.63901 R24 2.05152 0.00036 -0.00126 0.00043 -0.00083 2.05068 R25 2.63622 0.00043 0.00135 0.00145 0.00278 2.63901 R26 2.05340 0.00006 -0.00088 -0.00009 -0.00097 2.05243 R27 2.64198 -0.00008 -0.00183 -0.00082 -0.00267 2.63931 R28 2.05337 -0.00006 0.00032 0.00003 0.00035 2.05372 R29 2.63538 0.00022 0.00072 0.00083 0.00155 2.63692 R30 2.05337 0.00006 -0.00072 0.00010 -0.00062 2.05275 R31 2.05578 0.00001 -0.00024 -0.00000 -0.00024 2.05554 A1 2.01048 -0.00118 0.00370 -0.00359 0.00010 2.01058 A2 1.85904 -0.00007 -0.00098 -0.00391 -0.00490 1.85414 A3 1.87300 0.00082 -0.00305 0.00474 0.00169 1.87469 A4 1.92184 0.00054 -0.00281 0.00110 -0.00173 1.92011 A5 1.91476 0.00011 0.00002 0.00147 0.00150 1.91625 A6 1.87962 -0.00019 0.00318 0.00035 0.00354 1.88316 A7 2.17202 -0.00085 0.01267 0.00078 0.01343 2.18545 A8 2.15493 0.00071 -0.01350 -0.00073 -0.01424 2.14069 A9 1.95465 0.00014 0.00037 -0.00001 0.00035 1.95500 A10 1.84591 0.00003 -0.00063 0.00050 -0.00013 1.84578 A11 2.18108 0.00032 0.00106 0.00162 0.00266 2.18374 A12 2.25616 -0.00035 -0.00043 -0.00209 -0.00253 2.25362 A13 2.27194 0.00023 -0.00296 0.00013 -0.00285 2.26909 A14 1.88900 -0.00011 0.00054 -0.00050 0.00004 1.88904 A15 2.12224 -0.00012 0.00244 0.00038 0.00282 2.12505 A16 2.04796 0.00006 -0.00192 -0.00029 -0.00221 2.04575 A17 2.11678 -0.00003 0.00160 0.00060 0.00220 2.11898 A18 2.11844 -0.00002 0.00032 -0.00031 0.00001 2.11845 A19 2.11341 -0.00001 0.00047 0.00007 0.00054 2.11395 A20 2.08587 0.00003 0.00011 0.00028 0.00039 2.08626 A21 2.08390 -0.00003 -0.00059 -0.00035 -0.00093 2.08297 A22 2.11340 0.00004 0.00020 0.00019 0.00039 2.11379 A23 2.08415 -0.00009 0.00053 -0.00035 0.00018 2.08432 A24 2.08564 0.00005 -0.00074 0.00016 -0.00060 2.08504 A25 2.04845 0.00004 -0.00102 -0.00012 -0.00114 2.04731 A26 2.11791 0.00004 -0.00092 -0.00014 -0.00107 2.11684 A27 2.11683 -0.00008 0.00194 0.00027 0.00220 2.11903 A28 2.12092 -0.00002 -0.00017 -0.00023 -0.00040 2.12052 A29 1.88780 0.00003 -0.00071 0.00006 -0.00065 1.88715 A30 2.27446 -0.00001 0.00090 0.00017 0.00105 2.27552 A31 1.84722 -0.00010 0.00043 -0.00005 0.00038 1.84760 A32 2.18024 -0.00027 0.00137 -0.00048 0.00088 2.18112 A33 2.25569 0.00036 -0.00179 0.00053 -0.00127 2.25442 A34 2.13985 -0.00022 -0.00714 -0.00355 -0.01082 2.12902 A35 2.06880 -0.00007 0.00752 0.00296 0.01032 2.07912 A36 2.07424 0.00029 -0.00066 0.00037 -0.00034 2.07390 A37 2.10410 -0.00023 0.00172 0.00011 0.00183 2.10593 A38 2.09500 0.00001 0.00130 0.00037 0.00158 2.09658 A39 2.08403 0.00022 -0.00309 -0.00049 -0.00367 2.08037 A40 2.09889 0.00009 -0.00227 -0.00053 -0.00278 2.09611 A41 2.08771 -0.00013 0.00261 0.00025 0.00286 2.09057 A42 2.09658 0.00004 -0.00035 0.00028 -0.00008 2.09651 A43 2.08616 -0.00004 0.00113 0.00022 0.00133 2.08749 A44 2.09909 0.00002 0.00020 0.00013 0.00033 2.09942 A45 2.09792 0.00002 -0.00133 -0.00035 -0.00168 2.09624 A46 2.09619 0.00001 0.00017 0.00022 0.00038 2.09656 A47 2.09650 0.00008 -0.00126 -0.00013 -0.00139 2.09511 A48 2.09048 -0.00009 0.00108 -0.00009 0.00098 2.09146 A49 2.10678 -0.00013 -0.00009 -0.00038 -0.00044 2.10634 A50 2.08644 0.00012 0.00001 0.00057 0.00056 2.08700 A51 2.08996 0.00000 0.00007 -0.00019 -0.00014 2.08982 D1 -1.75506 0.00001 -0.05428 -0.02888 -0.08316 -1.83822 D2 1.45190 -0.00003 -0.04445 -0.02976 -0.07422 1.37768 D3 0.38124 -0.00011 -0.05623 -0.03271 -0.08894 0.29231 D4 -2.69498 -0.00015 -0.04640 -0.03360 -0.08000 -2.77498 D5 2.39045 0.00003 -0.05448 -0.03196 -0.08644 2.30401 D6 -0.68577 -0.00001 -0.04466 -0.03284 -0.07750 -0.76327 D7 0.33787 -0.00010 0.17924 0.10389 0.28313 0.62100 D8 -2.83042 -0.00018 0.16404 0.09385 0.25789 -2.57252 D9 -1.76441 0.00041 0.18008 0.11069 0.29077 -1.47364 D10 1.35048 0.00033 0.16488 0.10065 0.26553 1.61602 D11 2.45302 0.00024 0.17787 0.10870 0.28657 2.73959 D12 -0.71527 0.00016 0.16267 0.09866 0.26133 -0.45394 D13 -3.10196 -0.00011 0.00891 -0.00120 0.00783 -3.09414 D14 0.03130 0.00003 0.00469 0.00193 0.00671 0.03801 D15 -0.01917 -0.00005 -0.00042 -0.00043 -0.00085 -0.02002 D16 3.11409 0.00009 -0.00464 0.00270 -0.00197 3.11213 D17 3.10198 0.00005 -0.00862 0.00097 -0.00753 3.09445 D18 -0.03101 0.00002 -0.00907 0.00213 -0.00684 -0.03785 D19 0.01851 0.00005 -0.00034 0.00015 -0.00019 0.01832 D20 -3.11448 0.00003 -0.00078 0.00131 0.00050 -3.11398 D21 -3.13423 0.00004 0.00537 0.00247 0.00782 -3.12641 D22 0.01203 0.00002 0.00115 0.00056 0.00171 0.01374 D23 0.01618 -0.00012 0.00981 -0.00086 0.00896 0.02514 D24 -3.12075 -0.00013 0.00559 -0.00277 0.00286 -3.11789 D25 -3.13719 -0.00001 -0.00316 -0.00161 -0.00476 3.14124 D26 0.00484 -0.00002 -0.00179 -0.00149 -0.00327 0.00158 D27 -0.00080 0.00000 0.00154 0.00051 0.00205 0.00125 D28 3.14123 -0.00000 0.00291 0.00064 0.00354 -3.13841 D29 3.13745 -0.00000 0.00350 0.00096 0.00446 -3.14128 D30 -0.00115 0.00000 -0.00134 -0.00047 -0.00181 -0.00296 D31 0.00004 -0.00002 -0.00027 -0.00076 -0.00103 -0.00098 D32 -3.13855 -0.00001 -0.00511 -0.00218 -0.00730 3.13734 D33 0.00057 0.00002 -0.00154 0.00007 -0.00147 -0.00090 D34 3.14040 0.00005 -0.00430 0.00016 -0.00414 3.13626 D35 -3.14146 0.00002 -0.00291 -0.00006 -0.00296 3.13877 D36 -0.00163 0.00005 -0.00566 0.00003 -0.00563 -0.00726 D37 0.00041 -0.00002 0.00028 -0.00043 -0.00016 0.00026 D38 3.13914 0.00005 -0.00560 -0.00047 -0.00607 3.13308 D39 -3.13942 -0.00005 0.00303 -0.00052 0.00251 -3.13691 D40 -0.00069 0.00001 -0.00285 -0.00055 -0.00340 -0.00409 D41 -0.00116 0.00001 0.00101 0.00021 0.00122 0.00006 D42 3.14008 0.00002 -0.00164 -0.00017 -0.00180 3.13828 D43 -3.13988 -0.00006 0.00689 0.00024 0.00713 -3.13275 D44 0.00135 -0.00004 0.00425 -0.00014 0.00411 0.00546 D45 0.00094 0.00001 -0.00102 0.00037 -0.00065 0.00029 D46 3.13879 0.00000 0.00500 0.00215 0.00717 -3.13722 D47 -3.14030 -0.00001 0.00162 0.00075 0.00237 -3.13792 D48 -0.00244 -0.00001 0.00764 0.00253 0.01019 0.00775 D49 -0.01015 -0.00004 0.00110 0.00022 0.00133 -0.00882 D50 3.12233 -0.00001 0.00160 -0.00102 0.00062 3.12295 D51 3.13479 -0.00003 -0.00430 -0.00137 -0.00568 3.12911 D52 -0.01591 -0.00000 -0.00380 -0.00261 -0.00639 -0.02231 D53 3.11628 -0.00012 -0.01262 -0.00990 -0.02233 3.09395 D54 -0.03535 -0.00001 -0.02752 -0.01152 -0.03892 -0.07427 D55 0.00146 -0.00004 0.00255 0.00014 0.00268 0.00414 D56 3.13301 0.00007 -0.01235 -0.00149 -0.01391 3.11910 D57 -3.11300 0.00011 0.01412 0.01004 0.02433 -3.08866 D58 0.03148 0.00009 0.01791 0.01080 0.02886 0.06034 D59 0.00292 0.00003 -0.00058 0.00032 -0.00027 0.00265 D60 -3.13578 0.00001 0.00322 0.00108 0.00425 -3.13153 D61 -0.00459 0.00003 -0.00429 -0.00077 -0.00503 -0.00962 D62 3.13632 0.00004 -0.00336 0.00026 -0.00309 3.13323 D63 -3.13620 -0.00007 0.01051 0.00084 0.01138 -3.12482 D64 0.00471 -0.00006 0.01144 0.00187 0.01332 0.01803 D65 0.00329 -0.00002 0.00400 0.00094 0.00492 0.00821 D66 3.14029 0.00000 0.00103 0.00062 0.00163 -3.14126 D67 -3.13762 -0.00003 0.00306 -0.00009 0.00297 -3.13465 D68 -0.00061 -0.00001 0.00010 -0.00042 -0.00031 -0.00093 D69 0.00107 0.00001 -0.00203 -0.00049 -0.00254 -0.00146 D70 3.13583 0.00001 -0.00488 -0.00162 -0.00648 3.12935 D71 -3.13593 -0.00001 0.00093 -0.00017 0.00074 -3.13520 D72 -0.00117 -0.00002 -0.00193 -0.00130 -0.00321 -0.00438 D73 -0.00421 -0.00002 0.00033 -0.00015 0.00022 -0.00399 D74 3.13449 0.00000 -0.00347 -0.00091 -0.00431 3.13018 D75 -3.13899 -0.00001 0.00318 0.00098 0.00416 -3.13483 D76 -0.00029 0.00001 -0.00062 0.00022 -0.00037 -0.00066 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.843079 0.001800 NO RMS Displacement 0.175254 0.001200 NO Predicted change in Energy=-1.367084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051215 0.087558 0.129853 2 7 0 0.042453 0.097341 1.587206 3 6 0 1.154367 0.347120 2.399189 4 6 0 0.672600 0.182873 3.812226 5 6 0 1.355775 0.330774 5.010058 6 6 0 0.633975 0.110000 6.191122 7 6 0 -0.721688 -0.244127 6.156114 8 6 0 -1.400578 -0.389579 4.939507 9 6 0 -0.675974 -0.168914 3.775227 10 6 0 -1.099774 -0.236703 2.343347 11 8 0 -2.185079 -0.524826 1.876322 12 1 0 -2.449410 -0.666645 4.909011 13 1 0 -1.252070 -0.416386 7.087443 14 1 0 1.132908 0.210596 7.149840 15 1 0 2.404311 0.607507 5.032334 16 8 0 2.267822 0.626193 1.995070 17 6 0 -0.585105 1.304544 -0.531017 18 6 0 -0.478940 2.587262 0.019084 19 6 0 -1.024443 3.691694 -0.638850 20 6 0 -1.674280 3.526484 -1.863855 21 6 0 -1.783250 2.250177 -2.420484 22 6 0 -1.243910 1.147999 -1.756061 23 1 0 -1.341713 0.155401 -2.190080 24 1 0 -2.297222 2.111959 -3.367432 25 1 0 -2.099651 4.383866 -2.378691 26 1 0 -0.940563 4.679509 -0.195229 27 1 0 0.009054 2.730063 0.977768 28 1 0 1.100712 0.004794 -0.169261 29 1 0 -0.463403 -0.821440 -0.194441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457412 0.000000 3 C 2.536573 1.399307 0.000000 4 C 3.735648 2.314112 1.501915 0.000000 5 C 5.057413 3.673584 2.618677 1.386869 0.000000 6 C 6.089260 4.641777 3.834812 2.380325 1.401659 7 C 6.084670 4.644936 4.240712 2.760467 2.441271 8 C 5.046596 3.682031 3.677456 2.428277 2.849801 9 C 3.726034 2.318289 2.347322 1.394193 2.429506 10 C 2.515845 1.409971 2.329189 2.339863 3.669210 11 O 2.902787 2.330789 3.490785 3.523477 4.805206 12 H 5.446310 4.222256 4.507120 3.416367 3.935033 13 H 7.096518 5.673827 5.324810 3.845844 3.416816 14 H 7.103901 5.669640 4.752660 3.369320 2.154710 15 H 5.462758 4.208034 2.926365 2.160510 1.084669 16 O 2.946610 2.323426 1.216954 2.458317 3.163741 17 C 1.524043 2.517546 3.539567 4.658725 5.951366 18 C 2.557705 2.988405 3.653879 4.636276 5.776482 19 C 3.838977 4.360386 5.016281 5.916406 6.990807 20 C 4.333407 5.159071 6.023550 6.993245 8.163607 21 C 3.813974 4.901986 5.956548 7.010820 8.291594 22 C 2.521618 3.733102 4.864077 5.967436 7.294284 23 H 2.706832 4.023329 5.227673 6.331341 7.690851 24 H 4.673795 5.837910 6.948528 8.005541 9.311248 25 H 5.420081 6.220228 7.050680 7.978794 9.108300 26 H 4.709068 5.013947 5.467114 6.235521 7.160983 27 H 2.775530 2.702546 3.001766 3.868154 4.881557 28 H 1.094423 2.052718 2.591718 4.008394 5.195832 29 H 1.093744 2.067441 3.272557 4.283984 5.632389 6 7 8 9 10 6 C 0.000000 7 C 1.401589 0.000000 8 C 2.440394 1.400778 0.000000 9 C 2.762301 2.382513 1.388989 0.000000 10 C 4.234555 3.831474 2.617995 1.494818 0.000000 11 O 5.193031 4.531768 3.164939 2.451512 1.216147 12 H 3.428446 2.172281 1.085239 2.162933 2.930699 13 H 2.153518 1.085520 2.153231 3.371039 4.749939 14 H 1.085447 2.152624 3.415309 3.847609 5.318582 15 H 2.173567 3.429290 3.934460 3.416329 4.496883 16 O 4.532412 5.197010 4.812345 3.530877 3.493794 17 C 6.935433 6.865475 5.784607 4.552260 3.301863 18 C 6.743104 6.763049 5.824222 4.663040 3.709773 19 C 7.888434 7.858364 6.922163 5.874504 4.932695 20 C 9.048926 8.913183 7.854693 6.815558 5.673816 21 C 9.196906 8.994803 7.828423 6.742766 5.417176 22 C 8.231744 8.050667 6.871632 5.714189 4.329356 23 H 8.611036 8.378723 7.150628 6.011096 4.556780 24 H 10.196357 9.936366 8.721634 7.671271 6.289920 25 H 9.958932 9.806120 8.765301 7.786229 6.681845 26 H 8.009061 8.039257 7.229992 6.272299 5.535239 27 H 5.868075 6.016232 5.235895 4.086454 3.449059 28 H 6.378352 6.587372 5.701885 4.329639 3.348680 29 H 6.545779 6.381970 5.236623 4.028552 2.680905 11 12 13 14 15 11 O 0.000000 12 H 3.047489 0.000000 13 H 5.295097 2.498362 0.000000 14 H 6.273745 4.315537 2.466804 0.000000 15 H 5.683757 5.019689 4.317517 2.501566 0.000000 16 O 4.600791 5.693396 6.277649 5.294563 3.040387 17 C 3.420788 6.079073 7.838838 7.946310 6.354002 18 C 4.005663 6.195325 7.718895 7.687280 6.112712 19 C 5.045018 7.197529 8.753499 8.799767 7.309644 20 C 5.537414 8.003429 9.790313 10.006104 8.527178 21 C 5.130754 7.916635 9.889053 10.210531 8.705086 22 C 4.108327 7.012087 8.980809 9.265153 7.725539 23 H 4.208277 7.231863 9.295558 9.662344 8.148642 24 H 5.870448 8.731742 10.806909 11.224704 9.742887 25 H 6.496744 8.873590 10.647464 10.893049 9.458850 26 H 5.738053 7.543955 8.893959 8.844236 7.422722 27 H 4.026899 5.747725 6.987038 6.760564 5.165463 28 H 3.906574 6.232419 7.640205 7.322064 5.396223 29 H 2.709281 5.478449 7.335659 7.586288 6.130648 16 17 18 19 20 16 O 0.000000 17 C 3.870461 0.000000 18 C 3.910884 1.399732 0.000000 19 C 5.212854 2.429636 1.396503 0.000000 20 C 6.232428 2.810655 2.420007 1.396503 0.000000 21 C 6.208512 2.428962 2.786815 2.414120 1.396664 22 C 5.164836 1.399737 2.409937 2.786882 2.419510 23 H 5.546699 2.155336 3.396871 3.874576 3.403120 24 H 7.197468 3.410060 3.873054 3.400101 2.156311 25 H 7.233582 3.897431 3.406437 2.159217 1.086784 26 H 5.614313 3.410205 2.153259 1.086100 2.156878 27 H 3.250108 2.159065 1.085175 2.146231 3.397459 28 H 2.536260 2.159211 3.033136 4.281358 4.793175 29 H 3.788032 2.155899 3.415418 4.569534 4.812235 21 22 23 24 25 21 C 0.000000 22 C 1.395399 0.000000 23 H 2.153167 1.087745 0.000000 24 H 1.086270 2.152951 2.475333 0.000000 25 H 2.157426 3.404525 4.299995 2.485599 0.000000 26 H 3.400520 3.872955 4.960636 4.300663 2.489658 27 H 3.871790 3.398038 4.299851 4.957996 4.295057 28 H 4.292665 3.053212 3.173615 5.119999 5.856634 29 H 4.016477 2.631832 2.389189 4.694208 5.877368 26 27 28 29 26 H 0.000000 27 H 2.465367 0.000000 28 H 5.101023 3.151901 0.000000 29 H 5.521605 3.769676 1.769110 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211037 0.323313 1.399556 2 7 0 -0.124286 0.195316 0.829838 3 6 0 -0.996735 1.258428 0.571601 4 6 0 -2.261123 0.632473 0.056577 5 6 0 -3.441904 1.225183 -0.365154 6 6 0 -4.466714 0.373717 -0.800375 7 6 0 -4.298349 -1.017705 -0.807602 8 6 0 -3.100275 -1.604029 -0.379789 9 6 0 -2.091472 -0.751343 0.049787 10 6 0 -0.717243 -1.053867 0.554222 11 8 0 -0.180287 -2.132252 0.720886 12 1 0 -2.967941 -2.681168 -0.381324 13 1 0 -5.113212 -1.651724 -1.142819 14 1 0 -5.408789 0.797291 -1.133952 15 1 0 -3.566737 2.302633 -0.360244 16 8 0 -0.740946 2.434130 0.754013 17 6 0 2.357835 0.140343 0.412600 18 6 0 2.272270 0.580614 -0.913329 19 6 0 3.360440 0.449829 -1.778777 20 6 0 4.553927 -0.114129 -1.322970 21 6 0 4.648231 -0.554588 -0.000937 22 6 0 3.556040 -0.429526 0.858492 23 1 0 3.632897 -0.784386 1.883849 24 1 0 5.569420 -1.004752 0.357877 25 1 0 5.402792 -0.217113 -1.993732 26 1 0 3.275757 0.789215 -2.807008 27 1 0 1.346801 1.006489 -1.287153 28 1 0 1.258137 1.320620 1.847802 29 1 0 1.294954 -0.411616 2.205231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0196767 0.2345672 0.2217215 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1191.8768236042 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999490 -0.031501 0.002974 -0.004395 Ang= -3.66 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. Inv3: Mode=1 IEnd= 17308812. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1038 1013. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1819 982. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -783.468216118 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000342791 0.000722439 -0.000756973 2 7 -0.007084748 -0.000517782 0.000334137 3 6 -0.001327176 -0.001357432 0.004658516 4 6 0.004089594 0.001681839 -0.005300612 5 6 -0.000813486 -0.000143029 0.000307867 6 6 -0.000400748 -0.000331058 0.000294253 7 6 0.000840193 -0.000474987 0.000403901 8 6 0.000475332 -0.000033424 -0.001356701 9 6 -0.002790575 -0.000075626 -0.001874837 10 6 0.003478139 0.000830022 0.002820138 11 8 -0.000280610 -0.000134685 -0.001053584 12 1 -0.000112620 0.000105789 -0.000281641 13 1 -0.000035416 0.000353752 0.000261580 14 1 0.000062591 0.000220824 0.000233068 15 1 0.000490917 -0.000037617 -0.000135652 16 8 0.001458301 0.000878907 -0.000050328 17 6 0.001165525 -0.000764095 0.001578571 18 6 -0.001182407 0.000342820 0.000947581 19 6 0.000009304 -0.000826693 -0.000809203 20 6 -0.000431078 0.000359118 -0.000387395 21 6 -0.000130765 0.000646940 -0.000157981 22 6 -0.000417740 -0.000974851 0.000002639 23 1 0.000113466 0.000077024 -0.000106152 24 1 -0.000007247 -0.000243674 -0.000281181 25 1 0.000117555 -0.000027612 0.000176139 26 1 0.000118715 0.000240341 0.000300302 27 1 0.001424648 -0.000370200 0.000532836 28 1 0.000416306 -0.000300441 0.000520720 29 1 0.000411239 0.000153391 -0.000820008 ------------------------------------------------------------------- Cartesian Forces: Max 0.007084748 RMS 0.001439678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296129 RMS 0.000803995 Search for a local minimum. Step number 9 out of a maximum of 168 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 8 9 DE= -1.11D-04 DEPred=-1.37D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 2.4000D+00 2.1186D+00 Trust test= 8.15D-01 RLast= 7.06D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00378 0.01215 0.01880 0.02035 Eigenvalues --- 0.02240 0.02593 0.02614 0.02625 0.02638 Eigenvalues --- 0.02645 0.02691 0.02731 0.02744 0.02776 Eigenvalues --- 0.02782 0.02791 0.02797 0.02827 0.02855 Eigenvalues --- 0.02948 0.02976 0.03014 0.03197 0.04736 Eigenvalues --- 0.06351 0.10304 0.13890 0.15630 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16040 0.16077 0.21559 0.22009 0.22016 Eigenvalues --- 0.22619 0.23368 0.23880 0.24552 0.24666 Eigenvalues --- 0.24916 0.25417 0.26291 0.27760 0.28695 Eigenvalues --- 0.30857 0.31186 0.31287 0.31319 0.31661 Eigenvalues --- 0.31801 0.32125 0.32481 0.33016 0.33105 Eigenvalues --- 0.34328 0.37910 0.41290 0.42432 0.44230 Eigenvalues --- 0.48003 0.48494 0.50037 0.50306 0.51289 Eigenvalues --- 0.52483 0.53141 0.53752 0.54972 0.55836 Eigenvalues --- 0.57267 0.57558 0.58992 0.93389 1.05197 Eigenvalues --- 1.19150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.22814352D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66429 2.61435 -1.58215 -0.51326 -0.18322 Iteration 1 RMS(Cart)= 0.06736996 RMS(Int)= 0.00148561 Iteration 2 RMS(Cart)= 0.00272897 RMS(Int)= 0.00005505 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00005502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75411 -0.00072 0.00358 -0.00142 0.00216 2.75627 R2 2.88002 -0.00234 0.00395 -0.00425 -0.00030 2.87972 R3 2.06816 0.00028 -0.00055 0.00024 -0.00031 2.06785 R4 2.06688 -0.00008 -0.00027 0.00027 -0.00001 2.06687 R5 2.64431 0.00166 -0.00444 0.00130 -0.00314 2.64117 R6 2.66446 -0.00310 0.00608 -0.00284 0.00324 2.66770 R7 2.83821 -0.00530 0.01121 -0.00533 0.00587 2.84408 R8 2.29971 0.00155 -0.00108 0.00108 0.00000 2.29971 R9 2.62080 0.00027 -0.00014 0.00010 -0.00004 2.62076 R10 2.63464 0.00179 -0.00352 0.00187 -0.00165 2.63299 R11 2.64875 0.00032 -0.00051 0.00013 -0.00038 2.64837 R12 2.04973 0.00046 -0.00067 0.00032 -0.00035 2.04938 R13 2.64862 -0.00032 0.00090 -0.00023 0.00067 2.64929 R14 2.05120 0.00025 -0.00029 0.00015 -0.00014 2.05106 R15 2.64709 0.00094 -0.00132 0.00047 -0.00085 2.64624 R16 2.05133 0.00019 -0.00020 0.00008 -0.00012 2.05122 R17 2.62481 -0.00110 0.00196 -0.00085 0.00111 2.62592 R18 2.05080 0.00009 -0.00011 0.00002 -0.00009 2.05072 R19 2.82480 -0.00256 0.00458 -0.00254 0.00204 2.82683 R20 2.29818 0.00069 -0.00121 0.00068 -0.00053 2.29765 R21 2.64511 -0.00018 0.00163 -0.00038 0.00128 2.64639 R22 2.64512 0.00057 -0.00184 0.00046 -0.00136 2.64376 R23 2.63901 0.00015 -0.00130 0.00022 -0.00107 2.63793 R24 2.05068 0.00106 -0.00112 0.00088 -0.00024 2.05044 R25 2.63901 0.00046 0.00074 0.00036 0.00108 2.64009 R26 2.05243 0.00035 -0.00056 0.00023 -0.00033 2.05210 R27 2.63931 0.00022 -0.00102 0.00012 -0.00093 2.63838 R28 2.05372 -0.00015 0.00039 -0.00023 0.00016 2.05388 R29 2.63692 0.00064 0.00049 0.00017 0.00065 2.63757 R30 2.05275 0.00028 -0.00040 0.00018 -0.00022 2.05254 R31 2.05554 -0.00004 -0.00006 -0.00004 -0.00010 2.05544 A1 2.01058 -0.00308 0.00450 -0.00487 -0.00037 2.01021 A2 1.85414 0.00028 0.00072 -0.00204 -0.00133 1.85281 A3 1.87469 0.00165 -0.00518 0.00530 0.00011 1.87480 A4 1.92011 0.00127 -0.00161 0.00095 -0.00066 1.91945 A5 1.91625 0.00049 -0.00071 0.00144 0.00073 1.91699 A6 1.88316 -0.00051 0.00224 -0.00062 0.00162 1.88478 A7 2.18545 -0.00276 0.01027 -0.00521 0.00500 2.19045 A8 2.14069 0.00239 -0.01082 0.00555 -0.00530 2.13539 A9 1.95500 0.00038 0.00017 -0.00007 0.00009 1.95509 A10 1.84578 -0.00009 -0.00041 0.00039 -0.00002 1.84576 A11 2.18374 0.00060 0.00057 0.00038 0.00093 2.18467 A12 2.25362 -0.00050 -0.00015 -0.00075 -0.00092 2.25271 A13 2.26909 0.00061 -0.00237 0.00135 -0.00103 2.26805 A14 1.88904 -0.00019 0.00035 -0.00035 -0.00001 1.88903 A15 2.12505 -0.00042 0.00204 -0.00100 0.00104 2.12609 A16 2.04575 0.00028 -0.00152 0.00071 -0.00080 2.04495 A17 2.11898 -0.00028 0.00138 -0.00056 0.00081 2.11979 A18 2.11845 0.00001 0.00014 -0.00015 -0.00001 2.11844 A19 2.11395 -0.00011 0.00031 -0.00011 0.00019 2.11414 A20 2.08626 0.00006 -0.00006 0.00017 0.00010 2.08636 A21 2.08297 0.00005 -0.00024 -0.00005 -0.00030 2.08267 A22 2.11379 0.00008 0.00025 -0.00009 0.00015 2.11394 A23 2.08432 -0.00022 0.00050 -0.00039 0.00008 2.08441 A24 2.08504 0.00014 -0.00074 0.00051 -0.00026 2.08478 A25 2.04731 0.00024 -0.00074 0.00032 -0.00041 2.04691 A26 2.11684 0.00017 -0.00078 0.00038 -0.00040 2.11643 A27 2.11903 -0.00041 0.00151 -0.00070 0.00081 2.11984 A28 2.12052 -0.00007 -0.00034 0.00017 -0.00018 2.12034 A29 1.88715 0.00020 -0.00027 0.00006 -0.00022 1.88693 A30 2.27552 -0.00013 0.00064 -0.00023 0.00038 2.27590 A31 1.84760 -0.00029 0.00015 -0.00002 0.00014 1.84774 A32 2.18112 -0.00083 0.00150 -0.00116 0.00034 2.18146 A33 2.25442 0.00113 -0.00165 0.00118 -0.00047 2.25395 A34 2.12902 -0.00099 -0.00473 0.00005 -0.00482 2.12421 A35 2.07912 0.00042 0.00571 -0.00092 0.00462 2.08374 A36 2.07390 0.00057 -0.00103 0.00094 -0.00012 2.07378 A37 2.10593 -0.00059 0.00180 -0.00104 0.00073 2.10667 A38 2.09658 -0.00037 0.00083 -0.00033 0.00038 2.09696 A39 2.08037 0.00097 -0.00262 0.00151 -0.00124 2.07912 A40 2.09611 0.00053 -0.00191 0.00078 -0.00110 2.09500 A41 2.09057 -0.00047 0.00225 -0.00113 0.00110 2.09168 A42 2.09651 -0.00006 -0.00034 0.00036 0.00000 2.09651 A43 2.08749 -0.00011 0.00088 -0.00029 0.00057 2.08806 A44 2.09942 -0.00010 0.00003 -0.00002 0.00001 2.09943 A45 2.09624 0.00021 -0.00091 0.00032 -0.00058 2.09566 A46 2.09656 -0.00017 0.00010 0.00001 0.00010 2.09666 A47 2.09511 0.00032 -0.00112 0.00062 -0.00051 2.09460 A48 2.09146 -0.00015 0.00102 -0.00062 0.00040 2.09186 A49 2.10634 -0.00023 0.00017 -0.00039 -0.00019 2.10615 A50 2.08700 0.00017 -0.00028 0.00050 0.00020 2.08720 A51 2.08982 0.00006 0.00011 -0.00011 -0.00002 2.08980 D1 -1.83822 0.00010 -0.02988 0.00477 -0.02511 -1.86333 D2 1.37768 -0.00002 -0.02125 -0.00018 -0.02144 1.35624 D3 0.29231 -0.00004 -0.02854 0.00137 -0.02717 0.26514 D4 -2.77498 -0.00015 -0.01991 -0.00358 -0.02350 -2.79847 D5 2.30401 0.00029 -0.02807 0.00217 -0.02590 2.27811 D6 -0.76327 0.00017 -0.01945 -0.00279 -0.02223 -0.78550 D7 0.62100 -0.00028 0.10961 -0.00316 0.10645 0.72745 D8 -2.57252 -0.00015 0.10114 -0.00149 0.09965 -2.47288 D9 -1.47364 0.00053 0.10679 0.00215 0.10894 -1.36470 D10 1.61602 0.00066 0.09832 0.00382 0.10213 1.71815 D11 2.73959 0.00009 0.10545 0.00145 0.10691 2.84649 D12 -0.45394 0.00021 0.09698 0.00312 0.10010 -0.35384 D13 -3.09414 -0.00027 0.00649 -0.00371 0.00300 -3.09114 D14 0.03801 0.00003 0.00468 -0.00215 0.00270 0.04070 D15 -0.02002 -0.00008 -0.00161 0.00103 -0.00058 -0.02060 D16 3.11213 0.00023 -0.00342 0.00259 -0.00088 3.11124 D17 3.09445 0.00004 -0.00682 0.00398 -0.00261 3.09184 D18 -0.03785 0.00002 -0.00757 0.00380 -0.00359 -0.04144 D19 0.01832 0.00008 0.00054 -0.00015 0.00039 0.01871 D20 -3.11398 0.00006 -0.00022 -0.00033 -0.00060 -3.11457 D21 -3.12641 -0.00000 0.00470 -0.00186 0.00282 -3.12359 D22 0.01374 0.00001 0.00217 -0.00159 0.00058 0.01433 D23 0.02514 -0.00034 0.00660 -0.00351 0.00312 0.02826 D24 -3.11789 -0.00032 0.00406 -0.00325 0.00089 -3.11700 D25 3.14124 0.00001 -0.00122 -0.00056 -0.00176 3.13948 D26 0.00158 -0.00002 -0.00074 -0.00058 -0.00130 0.00028 D27 0.00125 0.00000 0.00160 -0.00086 0.00074 0.00199 D28 -3.13841 -0.00003 0.00207 -0.00087 0.00120 -3.13721 D29 -3.14128 -0.00004 0.00178 0.00006 0.00186 -3.13943 D30 -0.00296 0.00003 -0.00186 0.00151 -0.00035 -0.00331 D31 -0.00098 -0.00002 -0.00046 0.00030 -0.00016 -0.00114 D32 3.13734 0.00004 -0.00410 0.00175 -0.00236 3.13497 D33 -0.00090 0.00003 -0.00164 0.00096 -0.00067 -0.00157 D34 3.13626 0.00014 -0.00414 0.00248 -0.00166 3.13460 D35 3.13877 0.00006 -0.00212 0.00097 -0.00113 3.13763 D36 -0.00726 0.00017 -0.00462 0.00249 -0.00212 -0.00938 D37 0.00026 -0.00003 0.00056 -0.00052 0.00004 0.00030 D38 3.13308 0.00020 -0.00455 0.00232 -0.00224 3.13084 D39 -3.13691 -0.00014 0.00305 -0.00204 0.00102 -3.13589 D40 -0.00409 0.00009 -0.00206 0.00080 -0.00126 -0.00535 D41 0.00006 0.00001 0.00061 -0.00006 0.00055 0.00060 D42 3.13828 0.00011 -0.00131 0.00054 -0.00075 3.13753 D43 -3.13275 -0.00022 0.00573 -0.00290 0.00282 -3.12993 D44 0.00546 -0.00013 0.00381 -0.00229 0.00152 0.00699 D45 0.00029 0.00002 -0.00066 0.00018 -0.00049 -0.00020 D46 -3.13722 -0.00006 0.00387 -0.00163 0.00226 -3.13496 D47 -3.13792 -0.00008 0.00125 -0.00044 0.00081 -3.13711 D48 0.00775 -0.00016 0.00578 -0.00225 0.00356 0.01132 D49 -0.00882 -0.00008 0.00090 -0.00090 0.00002 -0.00881 D50 3.12295 -0.00007 0.00172 -0.00073 0.00106 3.12401 D51 3.12911 -0.00001 -0.00316 0.00072 -0.00245 3.12666 D52 -0.02231 0.00000 -0.00235 0.00089 -0.00141 -0.02371 D53 3.09395 0.00003 -0.00674 0.00066 -0.00583 3.08812 D54 -0.07427 0.00055 -0.01826 0.00693 -0.01118 -0.08546 D55 0.00414 -0.00009 0.00175 -0.00095 0.00080 0.00494 D56 3.11910 0.00043 -0.00977 0.00532 -0.00455 3.11455 D57 -3.08866 -0.00004 0.00786 -0.00144 0.00662 -3.08204 D58 0.06034 -0.00014 0.01054 -0.00250 0.00822 0.06855 D59 0.00265 0.00004 -0.00026 0.00015 -0.00013 0.00252 D60 -3.13153 -0.00006 0.00243 -0.00091 0.00146 -3.13007 D61 -0.00962 0.00012 -0.00327 0.00166 -0.00156 -0.01118 D62 3.13323 0.00016 -0.00283 0.00204 -0.00078 3.13245 D63 -3.12482 -0.00037 0.00820 -0.00452 0.00371 -3.12111 D64 0.01803 -0.00033 0.00864 -0.00414 0.00449 0.02252 D65 0.00821 -0.00011 0.00323 -0.00155 0.00165 0.00986 D66 -3.14126 0.00001 0.00063 0.00021 0.00081 -3.14045 D67 -3.13465 -0.00014 0.00279 -0.00193 0.00087 -3.13378 D68 -0.00093 -0.00003 0.00019 -0.00017 0.00003 -0.00090 D69 -0.00146 0.00006 -0.00173 0.00076 -0.00100 -0.00246 D70 3.12935 0.00011 -0.00358 0.00155 -0.00201 3.12734 D71 -3.13520 -0.00005 0.00086 -0.00099 -0.00016 -3.13536 D72 -0.00438 0.00000 -0.00098 -0.00020 -0.00117 -0.00556 D73 -0.00399 -0.00003 0.00026 -0.00006 0.00024 -0.00376 D74 3.13018 0.00007 -0.00243 0.00100 -0.00135 3.12882 D75 -3.13483 -0.00008 0.00210 -0.00085 0.00125 -3.13358 D76 -0.00066 0.00002 -0.00059 0.00021 -0.00034 -0.00100 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.300219 0.001800 NO RMS Displacement 0.067646 0.001200 NO Predicted change in Energy=-1.383261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098035 0.114924 0.129182 2 7 0 0.074965 0.115693 1.587554 3 6 0 1.172598 0.363365 2.416575 4 6 0 0.670786 0.182530 3.823904 5 6 0 1.336537 0.325814 5.032040 6 6 0 0.599373 0.091136 6.200629 7 6 0 -0.753814 -0.270901 6.143558 8 6 0 -1.414509 -0.410607 4.916818 9 6 0 -0.674111 -0.176703 3.764418 10 6 0 -1.077221 -0.232965 2.324959 11 8 0 -2.154185 -0.522001 1.840254 12 1 0 -2.460889 -0.694379 4.869825 13 1 0 -1.295732 -0.455924 7.065681 14 1 0 1.084022 0.185964 7.167148 15 1 0 2.382487 0.609590 5.071640 16 8 0 2.290509 0.652109 2.032026 17 6 0 -0.566779 1.317131 -0.530322 18 6 0 -0.395195 2.616137 -0.036072 19 6 0 -0.961947 3.709475 -0.693367 20 6 0 -1.698561 3.516287 -1.864646 21 6 0 -1.873384 2.224700 -2.365184 22 6 0 -1.312347 1.133557 -1.699798 23 1 0 -1.462580 0.128977 -2.088795 24 1 0 -2.456090 2.066181 -3.267991 25 1 0 -2.140736 4.364708 -2.380341 26 1 0 -0.827193 4.709912 -0.293122 27 1 0 0.157740 2.780932 0.882859 28 1 0 1.152634 0.066343 -0.158672 29 1 0 -0.386272 -0.806889 -0.205442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458554 0.000000 3 C 2.539404 1.397646 0.000000 4 C 3.739464 2.315326 1.505022 0.000000 5 C 5.061262 3.674262 2.620867 1.386848 0.000000 6 C 6.092157 4.642852 3.836895 2.379553 1.401458 7 C 6.086643 4.646881 4.243084 2.759688 2.441538 8 C 5.048310 3.685041 3.680132 2.427906 2.850236 9 C 3.727760 2.320635 2.349188 1.393318 2.429423 10 C 2.514695 1.411687 2.329310 2.339872 3.669707 11 O 2.899299 2.332299 3.490487 3.523023 4.805354 12 H 5.447638 4.226118 4.509931 3.416183 3.935423 13 H 7.098131 5.675864 5.327107 3.844988 3.416965 14 H 7.107052 5.670539 4.754710 3.368687 2.154532 15 H 5.467294 4.208021 2.928110 2.160820 1.084485 16 O 2.952342 2.322484 1.216954 2.460658 3.164904 17 C 1.523884 2.518072 3.552365 4.666709 5.961979 18 C 2.554730 3.018183 3.680819 4.685955 5.824966 19 C 3.836788 4.380987 5.042268 5.959102 7.036510 20 C 4.332710 5.160147 6.042625 7.006236 8.182617 21 C 3.815693 4.885500 5.967227 6.996290 8.284219 22 C 2.524273 3.710439 4.869566 5.945465 7.279195 23 H 2.712036 3.984942 5.224697 6.286027 7.653763 24 H 4.676723 5.812655 6.955663 7.976244 9.289963 25 H 5.419452 6.221547 7.071020 7.992993 9.129484 26 H 4.706198 5.045560 5.498553 6.300082 7.229066 27 H 2.771135 2.758069 3.037573 3.957861 4.963152 28 H 1.094257 2.052586 2.592397 4.013302 5.200446 29 H 1.093740 2.068509 3.267192 4.281583 5.628703 6 7 8 9 10 6 C 0.000000 7 C 1.401944 0.000000 8 C 2.440418 1.400331 0.000000 9 C 2.761997 2.382338 1.389578 0.000000 10 C 4.235190 3.832457 2.619743 1.495896 0.000000 11 O 5.193351 4.532384 3.166192 2.451990 1.215867 12 H 3.428306 2.171597 1.085194 2.163906 2.933220 13 H 2.153837 1.085458 2.152620 3.370862 4.750990 14 H 1.085373 2.152697 3.415046 3.847224 5.319142 15 H 2.173224 3.429381 3.934711 3.416120 4.497080 16 O 4.533419 5.198514 4.814411 3.532291 3.494391 17 C 6.940366 6.862762 5.777115 4.548390 3.288765 18 C 6.801561 6.830184 5.893327 4.724560 3.762580 19 C 7.940862 7.913928 6.975246 5.920901 4.966529 20 C 9.058743 8.908797 7.841520 6.809848 5.656478 21 C 9.167322 8.937570 7.757768 6.691563 5.354571 22 C 8.195003 7.987658 6.795181 5.655243 4.256916 23 H 8.542110 8.272477 7.026526 5.913985 4.445304 24 H 10.143541 9.845656 8.614550 7.593468 6.202293 25 H 9.970189 9.801493 8.750975 7.780325 6.664046 26 H 8.095492 8.139087 7.328583 6.353430 5.599008 27 H 5.975678 6.149762 5.378728 4.212240 3.562072 28 H 6.383371 6.592904 5.707741 4.334363 3.351158 29 H 6.543370 6.382176 5.239452 4.029860 2.685093 11 12 13 14 15 11 O 0.000000 12 H 3.049931 0.000000 13 H 5.295884 2.497246 0.000000 14 H 6.273994 4.314985 2.466889 0.000000 15 H 5.683637 5.019895 4.317500 2.501325 0.000000 16 O 4.601153 5.695780 6.279056 5.295506 3.041303 17 C 3.394392 6.065922 7.834178 7.953347 6.370302 18 C 4.057407 6.268527 7.789956 7.744689 6.150647 19 C 5.074057 7.251886 8.812762 8.853746 7.350498 20 C 5.499241 7.978969 9.782201 10.020335 8.556629 21 C 5.030798 7.823780 9.821438 10.186661 8.719367 22 C 3.997691 6.915232 8.908442 9.233810 7.731669 23 H 4.042217 7.077918 9.174659 9.600048 8.141704 24 H 5.734457 8.593297 10.700103 11.178539 9.751047 25 H 6.457053 8.846568 10.638602 10.909423 9.491705 26 H 5.803888 7.650578 9.003186 8.931656 7.476319 27 H 4.143786 5.901771 7.128611 6.861789 5.216331 28 H 3.908568 6.238752 7.645818 7.327118 5.400354 29 H 2.718741 5.484070 7.336179 7.583047 6.125359 16 17 18 19 20 16 O 0.000000 17 C 3.895121 0.000000 18 C 3.917580 1.400407 0.000000 19 C 5.230078 2.430236 1.395934 0.000000 20 C 6.268990 2.810274 2.419239 1.397074 0.000000 21 C 6.256716 2.428501 2.786221 2.414590 1.396173 22 C 5.209498 1.399016 2.409812 2.787658 2.419451 23 H 5.598259 2.154764 3.396903 3.875283 3.402911 24 H 7.253963 3.409605 3.872343 3.400230 2.155466 25 H 7.272434 3.897132 3.405879 2.159804 1.086866 26 H 5.620688 3.411018 2.153275 1.085923 2.157246 27 H 3.225085 2.159796 1.085047 2.144849 3.396377 28 H 2.537132 2.158466 2.985340 4.246146 4.789757 29 H 3.781546 2.156291 3.427225 4.578975 4.812994 21 22 23 24 25 21 C 0.000000 22 C 1.395742 0.000000 23 H 2.153418 1.087690 0.000000 24 H 1.086156 2.153408 2.475950 0.000000 25 H 2.156697 3.404366 4.299572 2.484068 0.000000 26 H 3.400623 3.873555 4.961162 4.300286 2.490189 27 H 3.871000 3.397810 4.299887 4.957068 4.294160 28 H 4.322498 3.096796 3.250944 5.166247 5.853037 29 H 4.008307 2.618405 2.362478 4.681654 5.878244 26 27 28 29 26 H 0.000000 27 H 2.464546 0.000000 28 H 5.049805 3.073043 0.000000 29 H 5.535088 3.788510 1.770015 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207427 0.338762 1.400339 2 7 0 -0.127257 0.207783 0.826891 3 6 0 -1.012955 1.261149 0.583224 4 6 0 -2.272016 0.623699 0.060237 5 6 0 -3.459376 1.207426 -0.355436 6 6 0 -4.472776 0.348455 -0.801836 7 6 0 -4.286724 -1.040872 -0.826349 8 6 0 -3.082006 -1.617279 -0.405235 9 6 0 -2.084362 -0.756719 0.036432 10 6 0 -0.704691 -1.047195 0.536269 11 8 0 -0.153492 -2.120241 0.688203 12 1 0 -2.936832 -2.692621 -0.419713 13 1 0 -5.093945 -1.681099 -1.167994 14 1 0 -5.420351 0.763804 -1.129893 15 1 0 -3.597676 2.282919 -0.338205 16 8 0 -0.773771 2.437981 0.780292 17 6 0 2.356661 0.148662 0.417818 18 6 0 2.319719 0.692400 -0.872191 19 6 0 3.410456 0.559553 -1.733166 20 6 0 4.560250 -0.109900 -1.306995 21 6 0 4.606155 -0.653830 -0.021954 22 6 0 3.509842 -0.526276 0.832401 23 1 0 3.547986 -0.962815 1.827915 24 1 0 5.491931 -1.187027 0.310967 25 1 0 5.412287 -0.214810 -1.973556 26 1 0 3.363510 0.979306 -2.733583 27 1 0 1.427007 1.198319 -1.224949 28 1 0 1.253117 1.339808 1.839907 29 1 0 1.288238 -0.390394 2.211553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0140069 0.2351879 0.2211729 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1191.4467637793 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999952 -0.009616 0.001532 -0.000839 Ang= -1.12 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. Inv3: Mode=1 IEnd= 17251212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2172 1504. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-13 for 1977 1952. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -783.468191057 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000576788 0.000848543 -0.000848565 2 7 -0.009185536 -0.001002168 0.000436678 3 6 -0.001412162 -0.001581345 0.005887471 4 6 0.005147987 0.002209329 -0.006611281 5 6 -0.001034839 -0.000192816 0.000344062 6 6 -0.000591862 -0.000447160 0.000387612 7 6 0.001138981 -0.000577271 0.000554541 8 6 0.000652691 -0.000062506 -0.001764024 9 6 -0.003450641 -0.000117014 -0.002323402 10 6 0.004305711 0.001153017 0.003473400 11 8 -0.000222049 -0.000188757 -0.001264899 12 1 -0.000142042 0.000146142 -0.000361932 13 1 -0.000058160 0.000449813 0.000328949 14 1 0.000076833 0.000273504 0.000293244 15 1 0.000618384 -0.000038233 -0.000179012 16 8 0.001592080 0.001040946 -0.000015673 17 6 0.001777968 -0.000789750 0.001591213 18 6 -0.001605438 0.000501764 0.001398987 19 6 -0.000185596 -0.001107393 -0.001109566 20 6 -0.000501993 0.000501998 -0.000327420 21 6 -0.000238400 0.000709556 -0.000153354 22 6 -0.000624979 -0.001108016 0.000027763 23 1 0.000249549 0.000076904 -0.000131347 24 1 -0.000019432 -0.000311036 -0.000359258 25 1 0.000172177 -0.000025804 0.000212442 26 1 0.000176097 0.000325171 0.000351478 27 1 0.001925533 -0.000506123 0.000501336 28 1 0.000443180 -0.000426581 0.000534295 29 1 0.000419170 0.000245283 -0.000873739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009185536 RMS 0.001818035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006680326 RMS 0.001001670 Search for a local minimum. Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 2.51D-05 DEPred=-1.38D-05 R=-1.81D+00 Trust test=-1.81D+00 RLast= 2.63D-01 DXMaxT set to 1.06D+00 ITU= -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00402 0.01218 0.01954 0.02038 Eigenvalues --- 0.02241 0.02593 0.02614 0.02625 0.02637 Eigenvalues --- 0.02645 0.02691 0.02730 0.02753 0.02781 Eigenvalues --- 0.02787 0.02796 0.02798 0.02827 0.02882 Eigenvalues --- 0.02951 0.02980 0.03022 0.03335 0.04736 Eigenvalues --- 0.06353 0.10297 0.13935 0.15643 0.15997 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16015 Eigenvalues --- 0.16044 0.16073 0.21559 0.22009 0.22018 Eigenvalues --- 0.22619 0.23356 0.23888 0.24551 0.24667 Eigenvalues --- 0.24913 0.25436 0.26300 0.27763 0.28692 Eigenvalues --- 0.30935 0.31184 0.31291 0.31306 0.31661 Eigenvalues --- 0.31800 0.32120 0.32479 0.33019 0.33103 Eigenvalues --- 0.34329 0.37974 0.41300 0.42438 0.44254 Eigenvalues --- 0.48002 0.48495 0.50022 0.50287 0.51283 Eigenvalues --- 0.52484 0.53190 0.53759 0.54968 0.55851 Eigenvalues --- 0.57274 0.57560 0.58987 0.93436 1.04994 Eigenvalues --- 1.16112 RFO step: Lambda=-1.75209545D-04 EMin= 4.87009325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01605101 RMS(Int)= 0.00004853 Iteration 2 RMS(Cart)= 0.00010205 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75627 -0.00077 0.00000 0.00012 0.00012 2.75639 R2 2.87972 -0.00273 0.00000 -0.00219 -0.00219 2.87753 R3 2.06785 0.00031 0.00000 0.00005 0.00005 2.06790 R4 2.06687 -0.00012 0.00000 0.00014 0.00014 2.06701 R5 2.64117 0.00218 0.00000 0.00209 0.00209 2.64326 R6 2.66770 -0.00402 0.00000 -0.00226 -0.00226 2.66544 R7 2.84408 -0.00668 0.00000 -0.00484 -0.00484 2.83924 R8 2.29971 0.00171 0.00000 0.00098 0.00098 2.30069 R9 2.62076 0.00031 0.00000 0.00032 0.00032 2.62108 R10 2.63299 0.00220 0.00000 0.00205 0.00205 2.63504 R11 2.64837 0.00044 0.00000 0.00018 0.00018 2.64855 R12 2.04938 0.00058 0.00000 0.00055 0.00055 2.04993 R13 2.64929 -0.00048 0.00000 -0.00015 -0.00015 2.64914 R14 2.05106 0.00032 0.00000 0.00029 0.00029 2.05135 R15 2.64624 0.00121 0.00000 0.00071 0.00071 2.64695 R16 2.05122 0.00023 0.00000 0.00025 0.00025 2.05147 R17 2.62592 -0.00143 0.00000 -0.00069 -0.00069 2.62523 R18 2.05072 0.00012 0.00000 0.00014 0.00014 2.05086 R19 2.82683 -0.00319 0.00000 -0.00185 -0.00185 2.82499 R20 2.29765 0.00075 0.00000 0.00102 0.00102 2.29868 R21 2.64639 -0.00025 0.00000 -0.00019 -0.00019 2.64620 R22 2.64376 0.00070 0.00000 0.00080 0.00080 2.64456 R23 2.63793 0.00022 0.00000 0.00029 0.00029 2.63822 R24 2.05044 0.00133 0.00000 0.00084 0.00084 2.05129 R25 2.64009 0.00044 0.00000 0.00034 0.00034 2.64043 R26 2.05210 0.00045 0.00000 0.00035 0.00035 2.05245 R27 2.63838 0.00032 0.00000 0.00035 0.00035 2.63873 R28 2.05388 -0.00019 0.00000 -0.00006 -0.00006 2.05382 R29 2.63757 0.00074 0.00000 0.00044 0.00044 2.63801 R30 2.05254 0.00035 0.00000 0.00034 0.00034 2.05288 R31 2.05544 -0.00006 0.00000 -0.00002 -0.00002 2.05541 A1 2.01021 -0.00373 0.00000 -0.00394 -0.00394 2.00627 A2 1.85281 0.00042 0.00000 0.00003 0.00003 1.85285 A3 1.87480 0.00192 0.00000 0.00172 0.00172 1.87652 A4 1.91945 0.00149 0.00000 0.00163 0.00162 1.92107 A5 1.91699 0.00063 0.00000 0.00108 0.00108 1.91807 A6 1.88478 -0.00061 0.00000 -0.00040 -0.00040 1.88438 A7 2.19045 -0.00351 0.00000 -0.00429 -0.00430 2.18615 A8 2.13539 0.00304 0.00000 0.00477 0.00477 2.14016 A9 1.95509 0.00048 0.00000 -0.00025 -0.00025 1.95484 A10 1.84576 -0.00015 0.00000 0.00054 0.00055 1.84630 A11 2.18467 0.00069 0.00000 0.00018 0.00018 2.18485 A12 2.25271 -0.00053 0.00000 -0.00071 -0.00071 2.25200 A13 2.26805 0.00076 0.00000 0.00124 0.00124 2.26929 A14 1.88903 -0.00022 0.00000 -0.00046 -0.00046 1.88857 A15 2.12609 -0.00054 0.00000 -0.00077 -0.00077 2.12532 A16 2.04495 0.00036 0.00000 0.00065 0.00065 2.04559 A17 2.11979 -0.00038 0.00000 -0.00041 -0.00041 2.11938 A18 2.11844 0.00002 0.00000 -0.00023 -0.00023 2.11821 A19 2.11414 -0.00015 0.00000 -0.00017 -0.00017 2.11397 A20 2.08636 0.00008 0.00000 0.00002 0.00002 2.08638 A21 2.08267 0.00007 0.00000 0.00016 0.00016 2.08283 A22 2.11394 0.00009 0.00000 0.00001 0.00001 2.11395 A23 2.08441 -0.00027 0.00000 -0.00031 -0.00031 2.08410 A24 2.08478 0.00018 0.00000 0.00032 0.00032 2.08511 A25 2.04691 0.00032 0.00000 0.00037 0.00037 2.04728 A26 2.11643 0.00021 0.00000 0.00030 0.00030 2.11674 A27 2.11984 -0.00053 0.00000 -0.00067 -0.00067 2.11916 A28 2.12034 -0.00008 0.00000 -0.00008 -0.00008 2.12026 A29 1.88693 0.00025 0.00000 0.00029 0.00029 1.88722 A30 2.27590 -0.00017 0.00000 -0.00021 -0.00021 2.27570 A31 1.84774 -0.00035 0.00000 -0.00011 -0.00011 1.84764 A32 2.18146 -0.00103 0.00000 -0.00088 -0.00088 2.18058 A33 2.25395 0.00138 0.00000 0.00098 0.00098 2.25493 A34 2.12421 -0.00114 0.00000 -0.00142 -0.00143 2.12278 A35 2.08374 0.00046 0.00000 0.00144 0.00143 2.08517 A36 2.07378 0.00069 0.00000 0.00035 0.00034 2.07412 A37 2.10667 -0.00076 0.00000 -0.00043 -0.00043 2.10624 A38 2.09696 -0.00049 0.00000 -0.00085 -0.00086 2.09610 A39 2.07912 0.00126 0.00000 0.00147 0.00146 2.08059 A40 2.09500 0.00068 0.00000 0.00047 0.00047 2.09547 A41 2.09168 -0.00059 0.00000 -0.00073 -0.00073 2.09095 A42 2.09651 -0.00010 0.00000 0.00026 0.00026 2.09677 A43 2.08806 -0.00013 0.00000 -0.00012 -0.00012 2.08794 A44 2.09943 -0.00014 0.00000 -0.00035 -0.00035 2.09908 A45 2.09566 0.00027 0.00000 0.00048 0.00048 2.09614 A46 2.09666 -0.00024 0.00000 -0.00013 -0.00013 2.09653 A47 2.09460 0.00040 0.00000 0.00044 0.00044 2.09504 A48 2.09186 -0.00017 0.00000 -0.00030 -0.00030 2.09156 A49 2.10615 -0.00025 0.00000 -0.00013 -0.00012 2.10602 A50 2.08720 0.00012 0.00000 0.00017 0.00017 2.08737 A51 2.08980 0.00013 0.00000 -0.00003 -0.00003 2.08977 D1 -1.86333 0.00018 0.00000 0.02112 0.02112 -1.84221 D2 1.35624 0.00002 0.00000 0.01713 0.01713 1.37337 D3 0.26514 0.00002 0.00000 0.02072 0.02072 0.28586 D4 -2.79847 -0.00014 0.00000 0.01673 0.01673 -2.78175 D5 2.27811 0.00042 0.00000 0.02108 0.02108 2.29919 D6 -0.78550 0.00026 0.00000 0.01709 0.01709 -0.76841 D7 0.72745 -0.00037 0.00000 -0.01309 -0.01309 0.71436 D8 -2.47288 -0.00012 0.00000 -0.00576 -0.00576 -2.47864 D9 -1.36470 0.00053 0.00000 -0.01165 -0.01164 -1.37635 D10 1.71815 0.00078 0.00000 -0.00431 -0.00431 1.71384 D11 2.84649 -0.00002 0.00000 -0.01280 -0.01281 2.83369 D12 -0.35384 0.00024 0.00000 -0.00547 -0.00547 -0.35931 D13 -3.09114 -0.00034 0.00000 -0.00263 -0.00262 -3.09376 D14 0.04070 0.00003 0.00000 -0.00133 -0.00132 0.03938 D15 -0.02060 -0.00007 0.00000 0.00123 0.00123 -0.01937 D16 3.11124 0.00030 0.00000 0.00253 0.00253 3.11377 D17 3.09184 0.00003 0.00000 0.00282 0.00283 3.09467 D18 -0.04144 0.00006 0.00000 0.00251 0.00252 -0.03892 D19 0.01871 0.00007 0.00000 -0.00049 -0.00049 0.01823 D20 -3.11457 0.00010 0.00000 -0.00079 -0.00079 -3.11536 D21 -3.12359 -0.00002 0.00000 -0.00212 -0.00212 -3.12572 D22 0.01433 0.00001 0.00000 -0.00157 -0.00157 0.01276 D23 0.02826 -0.00042 0.00000 -0.00350 -0.00349 0.02477 D24 -3.11700 -0.00039 0.00000 -0.00295 -0.00294 -3.11994 D25 3.13948 0.00003 0.00000 0.00009 0.00009 3.13957 D26 0.00028 -0.00001 0.00000 -0.00049 -0.00049 -0.00021 D27 0.00199 0.00000 0.00000 -0.00052 -0.00053 0.00147 D28 -3.13721 -0.00004 0.00000 -0.00110 -0.00111 -3.13832 D29 -3.13943 -0.00006 0.00000 -0.00014 -0.00014 -3.13956 D30 -0.00331 0.00002 0.00000 0.00129 0.00129 -0.00202 D31 -0.00114 -0.00004 0.00000 0.00037 0.00037 -0.00078 D32 3.13497 0.00005 0.00000 0.00179 0.00179 3.13677 D33 -0.00157 0.00004 0.00000 0.00036 0.00036 -0.00121 D34 3.13460 0.00017 0.00000 0.00154 0.00154 3.13615 D35 3.13763 0.00008 0.00000 0.00094 0.00094 3.13858 D36 -0.00938 0.00022 0.00000 0.00212 0.00212 -0.00726 D37 0.00030 -0.00004 0.00000 -0.00004 -0.00004 0.00026 D38 3.13084 0.00026 0.00000 0.00207 0.00207 3.13291 D39 -3.13589 -0.00018 0.00000 -0.00122 -0.00122 -3.13710 D40 -0.00535 0.00012 0.00000 0.00089 0.00089 -0.00446 D41 0.00060 0.00001 0.00000 -0.00014 -0.00014 0.00047 D42 3.13753 0.00014 0.00000 0.00040 0.00040 3.13793 D43 -3.12993 -0.00029 0.00000 -0.00224 -0.00224 -3.13217 D44 0.00699 -0.00016 0.00000 -0.00170 -0.00170 0.00529 D45 -0.00020 0.00003 0.00000 -0.00002 -0.00002 -0.00022 D46 -3.13496 -0.00007 0.00000 -0.00180 -0.00180 -3.13676 D47 -3.13711 -0.00010 0.00000 -0.00056 -0.00057 -3.13768 D48 0.01132 -0.00021 0.00000 -0.00235 -0.00235 0.00897 D49 -0.00881 -0.00007 0.00000 -0.00057 -0.00056 -0.00937 D50 3.12401 -0.00012 0.00000 -0.00026 -0.00025 3.12376 D51 3.12666 0.00002 0.00000 0.00104 0.00104 3.12769 D52 -0.02371 -0.00003 0.00000 0.00134 0.00135 -0.02237 D53 3.08812 0.00014 0.00000 0.00572 0.00571 3.09383 D54 -0.08546 0.00082 0.00000 0.01289 0.01288 -0.07257 D55 0.00494 -0.00010 0.00000 -0.00161 -0.00161 0.00333 D56 3.11455 0.00058 0.00000 0.00556 0.00556 3.12011 D57 -3.08204 -0.00016 0.00000 -0.00643 -0.00644 -3.08848 D58 0.06855 -0.00028 0.00000 -0.00773 -0.00774 0.06082 D59 0.00252 0.00003 0.00000 0.00063 0.00063 0.00315 D60 -3.13007 -0.00010 0.00000 -0.00067 -0.00067 -3.13074 D61 -0.01118 0.00016 0.00000 0.00195 0.00195 -0.00923 D62 3.13245 0.00020 0.00000 0.00242 0.00242 3.13487 D63 -3.12111 -0.00048 0.00000 -0.00511 -0.00512 -3.12622 D64 0.02252 -0.00044 0.00000 -0.00464 -0.00465 0.01787 D65 0.00986 -0.00015 0.00000 -0.00128 -0.00128 0.00857 D66 -3.14045 0.00001 0.00000 0.00050 0.00050 -3.13995 D67 -3.13378 -0.00019 0.00000 -0.00175 -0.00175 -3.13553 D68 -0.00090 -0.00003 0.00000 0.00003 0.00003 -0.00087 D69 -0.00246 0.00008 0.00000 0.00031 0.00031 -0.00215 D70 3.12734 0.00017 0.00000 0.00188 0.00188 3.12922 D71 -3.13536 -0.00008 0.00000 -0.00146 -0.00146 -3.13682 D72 -0.00556 0.00001 0.00000 0.00010 0.00010 -0.00545 D73 -0.00376 -0.00002 0.00000 0.00001 0.00001 -0.00374 D74 3.12882 0.00011 0.00000 0.00132 0.00131 3.13014 D75 -3.13358 -0.00011 0.00000 -0.00155 -0.00155 -3.13513 D76 -0.00100 0.00002 0.00000 -0.00025 -0.00025 -0.00125 Item Value Threshold Converged? Maximum Force 0.006680 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.058426 0.001800 NO RMS Displacement 0.016081 0.001200 NO Predicted change in Energy=-6.283854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089220 0.101166 0.124938 2 7 0 0.063765 0.104970 1.583329 3 6 0 1.161183 0.369310 2.409348 4 6 0 0.665890 0.190949 3.816563 5 6 0 1.332413 0.345568 5.023068 6 6 0 0.600047 0.109499 6.194506 7 6 0 -0.749718 -0.265470 6.141987 8 6 0 -1.411805 -0.417125 4.916990 9 6 0 -0.676696 -0.181654 3.761964 10 6 0 -1.082267 -0.250521 2.324760 11 8 0 -2.157505 -0.552919 1.843029 12 1 0 -2.455733 -0.710574 4.873219 13 1 0 -1.288276 -0.449313 7.066466 14 1 0 1.085697 0.214537 7.159639 15 1 0 2.376245 0.638571 5.059190 16 8 0 2.275270 0.669666 2.020973 17 6 0 -0.565032 1.309044 -0.532080 18 6 0 -0.393670 2.603166 -0.025381 19 6 0 -0.955896 3.703074 -0.675890 20 6 0 -1.689454 3.521442 -1.851146 21 6 0 -1.864645 2.234411 -2.363661 22 6 0 -1.307256 1.136517 -1.705866 23 1 0 -1.456668 0.135719 -2.104768 24 1 0 -2.443470 2.084399 -3.270627 25 1 0 -2.127316 4.375486 -2.361143 26 1 0 -0.819295 4.699931 -0.266928 27 1 0 0.161331 2.758528 0.894474 28 1 0 1.143875 0.043433 -0.161118 29 1 0 -0.402094 -0.816716 -0.210514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458618 0.000000 3 C 2.537624 1.398753 0.000000 4 C 3.737473 2.314580 1.502459 0.000000 5 C 5.059342 3.674120 2.619430 1.387016 0.000000 6 C 6.091031 4.642259 3.835335 2.380248 1.401554 7 C 6.086306 4.645465 4.241118 2.760409 2.441438 8 C 5.048313 3.682823 3.677910 2.428479 2.850209 9 C 3.727543 2.318812 2.347538 1.394401 2.429993 10 C 2.516999 1.410491 2.329037 2.340176 3.669723 11 O 2.903005 2.331160 3.490690 3.524165 4.806190 12 H 5.448108 4.223312 4.507648 3.416693 3.935472 13 H 7.098262 5.674507 5.325292 3.845850 3.416917 14 H 7.105831 5.670237 4.753412 3.369414 2.154756 15 H 5.464991 4.208789 2.927548 2.160972 1.084776 16 O 2.949060 2.324041 1.217472 2.458337 3.163320 17 C 1.522724 2.513988 3.537643 4.655750 5.948803 18 C 2.552604 3.006356 3.651792 4.658540 5.793354 19 C 3.835014 4.369225 5.011457 5.928520 6.999095 20 C 4.332075 5.151861 6.017796 6.983033 8.153077 21 C 3.815946 4.881804 5.951122 6.983875 8.267567 22 C 2.524667 3.709797 4.859710 5.940087 7.271314 23 H 2.713403 3.989326 5.223500 6.290506 7.656961 24 H 4.677349 5.810787 6.942418 7.967530 9.277187 25 H 5.418805 6.212648 7.044236 7.967208 9.095962 26 H 4.703999 5.031592 5.462511 6.261917 7.181531 27 H 2.767482 2.743248 3.000485 3.922454 4.923321 28 H 1.094284 2.052685 2.591098 4.009012 5.196404 29 H 1.093812 2.069880 3.273251 4.286412 5.634696 6 7 8 9 10 6 C 0.000000 7 C 1.401865 0.000000 8 C 2.440683 1.400706 0.000000 9 C 2.762626 2.382617 1.389214 0.000000 10 C 4.234941 3.831714 2.618397 1.494920 0.000000 11 O 5.194059 4.532718 3.166030 2.452131 1.216408 12 H 3.428718 2.172182 1.085270 2.163241 2.931331 13 H 2.153683 1.085589 2.153263 3.371261 4.750339 14 H 1.085528 2.152852 3.415552 3.848012 5.319060 15 H 2.173416 3.429487 3.934977 3.417018 4.497654 16 O 4.531946 5.196902 4.812749 3.531275 3.494579 17 C 6.931326 6.859765 5.778326 4.546809 3.295651 18 C 6.774426 6.811187 5.880968 4.709492 3.760434 19 C 7.908039 7.891470 6.961623 5.904542 4.964956 20 C 9.034139 8.894604 7.835627 6.800412 5.659909 21 C 9.155991 8.935240 7.761674 6.691179 5.363609 22 C 8.191975 7.991572 6.803451 5.659713 4.268542 23 H 8.550363 8.286718 7.043630 5.926857 4.462071 24 H 10.136664 9.848247 8.623167 7.596961 6.213943 25 H 9.941643 9.784654 8.743700 7.769444 6.667065 26 H 8.052126 8.107666 7.308101 6.331050 5.594013 27 H 5.941393 6.124619 5.360984 4.191594 3.556210 28 H 6.379190 6.588645 5.703577 4.330787 3.349881 29 H 6.548774 6.385843 5.241229 4.032282 2.685299 11 12 13 14 15 11 O 0.000000 12 H 3.048910 0.000000 13 H 5.296281 2.498308 0.000000 14 H 6.274847 4.315700 2.466804 0.000000 15 H 5.684913 5.020237 4.317564 2.501441 0.000000 16 O 4.601725 5.694099 6.277577 5.294159 3.040054 17 C 3.412333 6.072139 7.832803 7.942632 6.353184 18 C 4.069759 6.263327 7.772531 7.714830 6.114321 19 C 5.089429 7.247235 8.791863 8.816661 7.306537 20 C 5.519639 7.982119 9.769935 9.991563 8.520187 21 C 5.054821 7.835481 9.821500 10.172397 8.696583 22 C 4.021414 6.929294 8.914540 9.228947 7.718945 23 H 4.068230 7.099764 9.191417 9.607241 8.140416 24 H 5.760789 8.610125 10.705589 11.168789 9.731696 25 H 6.478051 8.849398 10.623675 10.875764 9.450287 26 H 5.816800 7.640197 8.972922 8.882661 7.421163 27 H 4.152401 5.891867 7.105285 6.824854 5.171549 28 H 3.907857 6.234601 7.641735 7.322987 5.396716 29 H 2.714423 5.483890 7.339941 7.589214 6.132439 16 17 18 19 20 16 O 0.000000 17 C 3.872235 0.000000 18 C 3.879334 1.400308 0.000000 19 C 5.187973 2.429987 1.396086 0.000000 20 C 6.232573 2.810509 2.419856 1.397255 0.000000 21 C 6.229954 2.428988 2.786987 2.414822 1.396356 22 C 5.190546 1.399441 2.410338 2.787744 2.419720 23 H 5.588757 2.155238 3.397369 3.875369 3.403180 24 H 7.229730 3.410181 3.873295 3.400830 2.156052 25 H 7.233174 3.897341 3.406234 2.159731 1.086836 26 H 5.572599 3.410729 2.153120 1.086110 2.157721 27 H 3.178220 2.159552 1.085494 2.146254 3.397922 28 H 2.536482 2.158645 2.989097 4.250529 4.793797 29 H 3.789082 2.156110 3.424900 4.577311 4.813375 21 22 23 24 25 21 C 0.000000 22 C 1.395975 0.000000 23 H 2.153597 1.087678 0.000000 24 H 1.086338 2.153587 2.475956 0.000000 25 H 2.157129 3.404821 4.300131 2.485195 0.000000 26 H 3.401152 3.873831 4.961445 4.301297 2.490365 27 H 3.872302 3.398446 4.300291 4.958579 4.295521 28 H 4.324670 3.096631 3.247940 5.167555 5.857259 29 H 4.010545 2.621167 2.368007 4.684866 5.878823 26 27 28 29 26 H 0.000000 27 H 2.465671 0.000000 28 H 5.054523 3.074314 0.000000 29 H 5.532688 3.784286 1.769835 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209958 0.290919 1.417011 2 7 0 -0.124189 0.174957 0.838937 3 6 0 -1.000196 1.241016 0.609504 4 6 0 -2.261114 0.625531 0.072243 5 6 0 -3.442952 1.225817 -0.336080 6 6 0 -4.462145 0.383499 -0.800949 7 6 0 -4.287349 -1.006561 -0.849987 8 6 0 -3.088332 -1.600488 -0.435755 9 6 0 -2.084951 -0.756858 0.024059 10 6 0 -0.710976 -1.068410 0.523971 11 8 0 -0.168734 -2.148839 0.659235 12 1 0 -2.951436 -2.676562 -0.469451 13 1 0 -5.098306 -1.633537 -1.207412 14 1 0 -5.404973 0.812753 -1.125276 15 1 0 -3.572956 2.302138 -0.299048 16 8 0 -0.750867 2.412874 0.825887 17 6 0 2.355282 0.135629 0.425645 18 6 0 2.304278 0.708879 -0.850931 19 6 0 3.388850 0.602238 -1.723506 20 6 0 4.545355 -0.072139 -1.323463 21 6 0 4.604881 -0.646163 -0.051942 22 6 0 3.515227 -0.543828 0.814619 23 1 0 3.564355 -1.002517 1.799624 24 1 0 5.496390 -1.181899 0.261632 25 1 0 5.392241 -0.155857 -1.999471 26 1 0 3.331546 1.046926 -2.712750 27 1 0 1.407292 1.223311 -1.181193 28 1 0 1.252795 1.277365 1.888760 29 1 0 1.294297 -0.463598 2.204421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0112376 0.2358498 0.2219473 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1191.9869530205 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999931 -0.011746 -0.000594 0.000805 Ang= -1.35 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. Inv3: Mode=1 IEnd= 17136300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1017 999. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1807 981. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -783.468342141 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000496902 0.000622550 -0.000609195 2 7 -0.007305881 -0.001086754 0.000427976 3 6 -0.000791729 -0.001361599 0.004931342 4 6 0.003936986 0.001796946 -0.005512883 5 6 -0.000813946 -0.000159817 0.000171541 6 6 -0.000615151 -0.000398293 0.000362389 7 6 0.001015203 -0.000426587 0.000504741 8 6 0.000572772 -0.000087819 -0.001493058 9 6 -0.002693943 -0.000093978 -0.001764421 10 6 0.003333441 0.001047657 0.002494135 11 8 0.000158484 -0.000084177 -0.000819063 12 1 -0.000095984 0.000132376 -0.000296812 13 1 -0.000033656 0.000372771 0.000218195 14 1 0.000034525 0.000209947 0.000180754 15 1 0.000415119 -0.000040184 -0.000180195 16 8 0.000859449 0.000821940 -0.000063517 17 6 0.000945170 -0.000549970 0.001227260 18 6 -0.001153218 0.000628043 0.001071936 19 6 -0.000125158 -0.001006686 -0.000994099 20 6 -0.000334923 0.000392211 -0.000189770 21 6 -0.000083851 0.000618627 -0.000130280 22 6 -0.000453782 -0.000841688 0.000130804 23 1 0.000187494 0.000061558 -0.000071768 24 1 0.000002723 -0.000256088 -0.000227710 25 1 0.000109115 -0.000050359 0.000205717 26 1 0.000104511 0.000239006 0.000266932 27 1 0.001475194 -0.000414732 0.000287542 28 1 0.000438453 -0.000361669 0.000500287 29 1 0.000415680 0.000276768 -0.000628781 ------------------------------------------------------------------- Cartesian Forces: Max 0.007305881 RMS 0.001445726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005537371 RMS 0.000789535 Search for a local minimum. Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 DE= -1.26D-04 DEPred=-6.28D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.7815D+00 7.0183D-01 Trust test= 2.01D+00 RLast= 2.34D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00088 0.00245 0.01017 0.01469 0.01955 Eigenvalues --- 0.02053 0.02291 0.02558 0.02614 0.02626 Eigenvalues --- 0.02639 0.02652 0.02702 0.02723 0.02759 Eigenvalues --- 0.02783 0.02787 0.02795 0.02795 0.02828 Eigenvalues --- 0.02908 0.02939 0.02964 0.03016 0.04198 Eigenvalues --- 0.06353 0.10046 0.13566 0.14935 0.15926 Eigenvalues --- 0.15988 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16022 0.16042 0.19942 0.22009 0.22013 Eigenvalues --- 0.22045 0.22428 0.23179 0.23656 0.24556 Eigenvalues --- 0.24697 0.24887 0.25595 0.26548 0.27366 Eigenvalues --- 0.29220 0.31172 0.31185 0.31292 0.31656 Eigenvalues --- 0.31800 0.32109 0.32476 0.32986 0.33095 Eigenvalues --- 0.34317 0.36196 0.40387 0.41680 0.43478 Eigenvalues --- 0.44353 0.47804 0.48498 0.49988 0.50079 Eigenvalues --- 0.51162 0.51976 0.52706 0.53930 0.54903 Eigenvalues --- 0.55730 0.57251 0.57491 0.59010 0.92721 Eigenvalues --- 1.05665 RFO step: Lambda=-1.67291778D-03 EMin=-8.81123716D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18513235 RMS(Int)= 0.03675785 Iteration 2 RMS(Cart)= 0.13452178 RMS(Int)= 0.00605903 Iteration 3 RMS(Cart)= 0.01010549 RMS(Int)= 0.00032988 Iteration 4 RMS(Cart)= 0.00003797 RMS(Int)= 0.00032890 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75639 -0.00080 0.00000 -0.00779 -0.00779 2.74859 R2 2.87753 -0.00191 0.00000 0.01099 0.01099 2.88852 R3 2.06790 0.00031 0.00000 0.00369 0.00369 2.07159 R4 2.06701 -0.00023 0.00000 -0.01308 -0.01308 2.05392 R5 2.64326 0.00157 0.00000 0.00438 0.00461 2.64787 R6 2.66544 -0.00348 0.00000 -0.03868 -0.03861 2.62684 R7 2.83924 -0.00554 0.00000 -0.03584 -0.03577 2.80347 R8 2.30069 0.00101 0.00000 -0.00901 -0.00901 2.29168 R9 2.62108 0.00010 0.00000 -0.00503 -0.00505 2.61603 R10 2.63504 0.00157 0.00000 -0.00162 -0.00183 2.63321 R11 2.64855 0.00039 0.00000 0.00483 0.00483 2.65339 R12 2.04993 0.00038 0.00000 -0.00084 -0.00084 2.04909 R13 2.64914 -0.00053 0.00000 -0.01087 -0.01085 2.63829 R14 2.05135 0.00020 0.00000 -0.00142 -0.00142 2.04993 R15 2.64695 0.00094 0.00000 0.00539 0.00541 2.65236 R16 2.05147 0.00014 0.00000 -0.00102 -0.00102 2.05045 R17 2.62523 -0.00125 0.00000 -0.01216 -0.01216 2.61307 R18 2.05086 0.00007 0.00000 -0.00021 -0.00021 2.05066 R19 2.82499 -0.00268 0.00000 -0.01748 -0.01767 2.80732 R20 2.29868 0.00021 0.00000 -0.00907 -0.00907 2.28961 R21 2.64620 -0.00010 0.00000 0.00493 0.00508 2.65127 R22 2.64456 0.00036 0.00000 -0.00897 -0.00892 2.63564 R23 2.63822 0.00007 0.00000 -0.00569 -0.00560 2.63262 R24 2.05129 0.00094 0.00000 0.00150 0.00150 2.05279 R25 2.64043 0.00019 0.00000 -0.00719 -0.00724 2.63319 R26 2.05245 0.00033 0.00000 0.00229 0.00229 2.05474 R27 2.63873 0.00015 0.00000 -0.00286 -0.00300 2.63573 R28 2.05382 -0.00018 0.00000 -0.00253 -0.00253 2.05129 R29 2.63801 0.00051 0.00000 0.00010 0.00000 2.63801 R30 2.05288 0.00022 0.00000 -0.00118 -0.00118 2.05170 R31 2.05541 -0.00006 0.00000 -0.00142 -0.00142 2.05400 A1 2.00627 -0.00274 0.00000 -0.02194 -0.02268 1.98359 A2 1.85285 0.00026 0.00000 0.02370 0.02378 1.87663 A3 1.87652 0.00137 0.00000 -0.04571 -0.04654 1.82998 A4 1.92107 0.00120 0.00000 0.04494 0.04484 1.96591 A5 1.91807 0.00046 0.00000 -0.00718 -0.00867 1.90940 A6 1.88438 -0.00046 0.00000 0.00699 0.00718 1.89156 A7 2.18615 -0.00274 0.00000 -0.01874 -0.01963 2.16652 A8 2.14016 0.00233 0.00000 0.01192 0.01103 2.15119 A9 1.95484 0.00042 0.00000 0.01077 0.01062 1.96547 A10 1.84630 -0.00017 0.00000 -0.00949 -0.00975 1.83655 A11 2.18485 0.00038 0.00000 -0.01200 -0.01297 2.17188 A12 2.25200 -0.00021 0.00000 0.02207 0.02097 2.27297 A13 2.26929 0.00059 0.00000 0.00422 0.00417 2.27347 A14 1.88857 -0.00012 0.00000 0.00392 0.00401 1.89258 A15 2.12532 -0.00047 0.00000 -0.00812 -0.00819 2.11713 A16 2.04559 0.00030 0.00000 0.00604 0.00603 2.05162 A17 2.11938 -0.00034 0.00000 -0.01217 -0.01218 2.10720 A18 2.11821 0.00004 0.00000 0.00615 0.00613 2.12434 A19 2.11397 -0.00012 0.00000 -0.00169 -0.00166 2.11231 A20 2.08638 0.00006 0.00000 -0.00025 -0.00028 2.08610 A21 2.08283 0.00006 0.00000 0.00197 0.00194 2.08477 A22 2.11395 0.00003 0.00000 -0.00386 -0.00393 2.11002 A23 2.08410 -0.00018 0.00000 0.00093 0.00077 2.08487 A24 2.08511 0.00016 0.00000 0.00316 0.00300 2.08811 A25 2.04728 0.00025 0.00000 0.00291 0.00284 2.05011 A26 2.11674 0.00018 0.00000 0.00606 0.00591 2.12265 A27 2.11916 -0.00043 0.00000 -0.00887 -0.00900 2.11016 A28 2.12026 0.00001 0.00000 0.00472 0.00481 2.12507 A29 1.88722 0.00014 0.00000 -0.00181 -0.00198 1.88525 A30 2.27570 -0.00015 0.00000 -0.00291 -0.00283 2.27287 A31 1.84764 -0.00027 0.00000 -0.00287 -0.00310 1.84454 A32 2.18058 -0.00078 0.00000 -0.00406 -0.00444 2.17615 A33 2.25493 0.00105 0.00000 0.00657 0.00618 2.26111 A34 2.12278 -0.00069 0.00000 -0.00630 -0.00674 2.11604 A35 2.08517 0.00017 0.00000 0.00444 0.00400 2.08917 A36 2.07412 0.00052 0.00000 0.00386 0.00385 2.07797 A37 2.10624 -0.00063 0.00000 -0.00988 -0.01023 2.09601 A38 2.09610 -0.00036 0.00000 -0.01245 -0.01327 2.08283 A39 2.08059 0.00101 0.00000 0.02379 0.02291 2.10349 A40 2.09547 0.00058 0.00000 0.00864 0.00876 2.10423 A41 2.09095 -0.00046 0.00000 -0.00148 -0.00156 2.08938 A42 2.09677 -0.00012 0.00000 -0.00714 -0.00722 2.08955 A43 2.08794 -0.00011 0.00000 -0.00080 -0.00094 2.08700 A44 2.09908 -0.00010 0.00000 -0.00407 -0.00404 2.09504 A45 2.09614 0.00022 0.00000 0.00495 0.00498 2.10111 A46 2.09653 -0.00017 0.00000 -0.00335 -0.00350 2.09303 A47 2.09504 0.00033 0.00000 0.00759 0.00766 2.10271 A48 2.09156 -0.00016 0.00000 -0.00426 -0.00418 2.08738 A49 2.10602 -0.00018 0.00000 0.00170 0.00173 2.10776 A50 2.08737 0.00006 0.00000 -0.01296 -0.01299 2.07438 A51 2.08977 0.00011 0.00000 0.01131 0.01129 2.10105 D1 -1.84221 0.00008 0.00000 0.11342 0.11376 -1.72845 D2 1.37337 -0.00005 0.00000 0.04103 0.04172 1.41509 D3 0.28586 0.00007 0.00000 0.17395 0.17391 0.45977 D4 -2.78175 -0.00006 0.00000 0.10156 0.10187 -2.67987 D5 2.29919 0.00031 0.00000 0.17202 0.17119 2.47038 D6 -0.76841 0.00017 0.00000 0.09963 0.09915 -0.66926 D7 0.71436 -0.00013 0.00000 0.39203 0.39193 1.10629 D8 -2.47864 -0.00000 0.00000 0.43784 0.43774 -2.04090 D9 -1.37635 0.00052 0.00000 0.34282 0.34285 -1.03350 D10 1.71384 0.00065 0.00000 0.38863 0.38866 2.10250 D11 2.83369 0.00007 0.00000 0.31106 0.31113 -3.13837 D12 -0.35931 0.00020 0.00000 0.35687 0.35693 -0.00237 D13 -3.09376 -0.00028 0.00000 -0.04591 -0.04520 -3.13896 D14 0.03938 0.00006 0.00000 0.02214 0.02171 0.06109 D15 -0.01937 -0.00006 0.00000 0.02004 0.02024 0.00087 D16 3.11377 0.00028 0.00000 0.08809 0.08714 -3.08227 D17 3.09467 0.00003 0.00000 0.02859 0.02916 3.12383 D18 -0.03892 0.00007 0.00000 0.07292 0.07324 0.03432 D19 0.01823 0.00005 0.00000 -0.03398 -0.03424 -0.01601 D20 -3.11536 0.00009 0.00000 0.01035 0.00984 -3.10552 D21 -3.12572 -0.00001 0.00000 -0.00448 -0.00441 -3.13013 D22 0.01276 0.00002 0.00000 0.00303 0.00312 0.01588 D23 0.02477 -0.00037 0.00000 -0.07584 -0.07646 -0.05169 D24 -3.11994 -0.00034 0.00000 -0.06833 -0.06892 3.09432 D25 3.13957 0.00004 0.00000 0.01813 0.01816 -3.12545 D26 -0.00021 -0.00000 0.00000 0.00911 0.00914 0.00893 D27 0.00147 0.00001 0.00000 0.00971 0.00978 0.01125 D28 -3.13832 -0.00003 0.00000 0.00069 0.00075 -3.13757 D29 -3.13956 -0.00007 0.00000 -0.02350 -0.02352 3.12010 D30 -0.00202 -0.00000 0.00000 -0.02346 -0.02355 -0.02557 D31 -0.00078 -0.00004 0.00000 -0.01671 -0.01677 -0.01755 D32 3.13677 0.00002 0.00000 -0.01667 -0.01680 3.11996 D33 -0.00121 0.00003 0.00000 0.00021 0.00014 -0.00107 D34 3.13615 0.00014 0.00000 0.00838 0.00832 -3.13872 D35 3.13858 0.00007 0.00000 0.00920 0.00924 -3.13537 D36 -0.00726 0.00018 0.00000 0.01738 0.01743 0.01017 D37 0.00026 -0.00003 0.00000 -0.00358 -0.00358 -0.00333 D38 3.13291 0.00021 0.00000 0.02596 0.02601 -3.12427 D39 -3.13710 -0.00014 0.00000 -0.01173 -0.01176 3.13432 D40 -0.00446 0.00010 0.00000 0.01781 0.01783 0.01337 D41 0.00047 0.00000 0.00000 -0.00285 -0.00281 -0.00234 D42 3.13793 0.00012 0.00000 0.02538 0.02561 -3.11964 D43 -3.13217 -0.00024 0.00000 -0.03239 -0.03244 3.11857 D44 0.00529 -0.00012 0.00000 -0.00416 -0.00403 0.00126 D45 -0.00022 0.00004 0.00000 0.01275 0.01282 0.01260 D46 -3.13676 -0.00005 0.00000 0.01269 0.01284 -3.12392 D47 -3.13768 -0.00009 0.00000 -0.01557 -0.01543 3.13008 D48 0.00897 -0.00017 0.00000 -0.01562 -0.01540 -0.00643 D49 -0.00937 -0.00004 0.00000 0.03498 0.03506 0.02569 D50 3.12376 -0.00009 0.00000 -0.01198 -0.01202 3.11173 D51 3.12769 0.00003 0.00000 0.03504 0.03505 -3.12044 D52 -0.02237 -0.00002 0.00000 -0.01192 -0.01203 -0.03440 D53 3.09383 0.00007 0.00000 0.05934 0.05943 -3.12992 D54 -0.07257 0.00060 0.00000 0.12888 0.12823 0.05566 D55 0.00333 -0.00005 0.00000 0.01380 0.01391 0.01724 D56 3.12011 0.00048 0.00000 0.08333 0.08271 -3.08037 D57 -3.08848 -0.00008 0.00000 -0.06275 -0.06312 3.13159 D58 0.06082 -0.00018 0.00000 -0.07003 -0.07024 -0.00942 D59 0.00315 0.00001 0.00000 -0.01853 -0.01863 -0.01549 D60 -3.13074 -0.00009 0.00000 -0.02580 -0.02575 3.12669 D61 -0.00923 0.00012 0.00000 0.01133 0.01136 0.00213 D62 3.13487 0.00014 0.00000 0.00228 0.00240 3.13727 D63 -3.12622 -0.00040 0.00000 -0.05709 -0.05775 3.09921 D64 0.01787 -0.00038 0.00000 -0.06614 -0.06671 -0.04884 D65 0.00857 -0.00013 0.00000 -0.03184 -0.03197 -0.02340 D66 -3.13995 -0.00002 0.00000 -0.01703 -0.01710 3.12614 D67 -3.13553 -0.00015 0.00000 -0.02275 -0.02300 3.12465 D68 -0.00087 -0.00004 0.00000 -0.00794 -0.00813 -0.00900 D69 -0.00215 0.00009 0.00000 0.02723 0.02726 0.02511 D70 3.12922 0.00013 0.00000 0.02454 0.02456 -3.12941 D71 -3.13682 -0.00002 0.00000 0.01249 0.01236 -3.12446 D72 -0.00545 0.00001 0.00000 0.00980 0.00966 0.00421 D73 -0.00374 -0.00003 0.00000 -0.00192 -0.00194 -0.00568 D74 3.13014 0.00007 0.00000 0.00526 0.00518 3.13532 D75 -3.13513 -0.00007 0.00000 0.00070 0.00067 -3.13446 D76 -0.00125 0.00003 0.00000 0.00787 0.00779 0.00654 Item Value Threshold Converged? Maximum Force 0.005537 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 1.375849 0.001800 NO RMS Displacement 0.306530 0.001200 NO Predicted change in Energy=-1.672520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229840 0.100045 0.105147 2 7 0 0.125747 0.068198 1.555562 3 6 0 1.143915 0.479119 2.426093 4 6 0 0.599571 0.267444 3.789820 5 6 0 1.167828 0.513127 5.028015 6 6 0 0.410860 0.189985 6.165604 7 6 0 -0.867955 -0.357555 6.047333 8 6 0 -1.435529 -0.597176 4.786204 9 6 0 -0.681725 -0.267983 3.674679 10 6 0 -1.004814 -0.379699 2.228980 11 8 0 -1.998691 -0.817906 1.692153 12 1 0 -2.436182 -1.003518 4.680585 13 1 0 -1.436954 -0.582623 6.943392 14 1 0 0.824064 0.371714 7.152000 15 1 0 2.164242 0.933501 5.106863 16 8 0 2.197731 0.961848 2.069590 17 6 0 -0.441186 1.317091 -0.531215 18 6 0 0.013010 2.618403 -0.269139 19 6 0 -0.625179 3.711456 -0.851155 20 6 0 -1.718798 3.526844 -1.694689 21 6 0 -2.158521 2.234074 -1.978892 22 6 0 -1.521606 1.137753 -1.394796 23 1 0 -1.861799 0.127369 -1.606469 24 1 0 -3.002064 2.072930 -2.643149 25 1 0 -2.218586 4.385394 -2.132190 26 1 0 -0.270544 4.717520 -0.640589 27 1 0 0.889398 2.760269 0.356832 28 1 0 1.292815 0.022093 -0.151265 29 1 0 -0.270752 -0.804622 -0.229983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454494 0.000000 3 C 2.523097 1.401194 0.000000 4 C 3.706957 2.292622 1.483532 0.000000 5 C 5.028428 3.652647 2.602255 1.384343 0.000000 6 C 6.063826 4.620455 3.821637 2.384525 1.404111 7 C 6.060043 4.620034 4.226230 2.764167 2.437521 8 C 5.017157 3.649295 3.658150 2.425279 2.840548 9 C 3.702425 2.292528 2.334542 1.393434 2.421260 10 C 2.503036 1.390062 2.322382 2.330036 3.654055 11 O 2.885753 2.305878 3.478061 3.511289 4.788159 12 H 5.409265 4.180649 4.483083 3.409487 3.925533 13 H 7.071480 5.647505 5.309818 3.849034 3.413829 14 H 7.077078 5.647998 4.737936 3.371280 2.156266 15 H 5.427128 4.185206 2.904145 2.150914 1.084330 16 O 2.911071 2.314293 1.212704 2.448572 3.164543 17 C 1.528540 2.497155 3.458382 4.566867 5.842973 18 C 2.555237 3.137800 3.622120 4.727177 5.815981 19 C 3.832475 4.430519 4.931333 5.907612 6.928840 20 C 4.333539 5.092024 5.870655 6.788104 7.912639 21 C 3.821200 4.732997 5.778394 6.689749 7.944999 22 C 2.528682 3.544338 4.705103 5.668957 6.991118 23 H 2.702837 3.735275 5.041785 5.932781 7.303686 24 H 4.678741 5.606364 6.739924 7.590431 8.869484 25 H 5.418920 6.142767 6.880649 7.744012 8.816507 26 H 4.703997 5.157162 5.419342 6.339464 7.202702 27 H 2.752300 3.044234 3.090350 4.252479 5.191062 28 H 1.096239 2.068195 2.621797 4.009106 5.204006 29 H 1.086888 2.026622 3.271699 4.250365 5.608255 6 7 8 9 10 6 C 0.000000 7 C 1.396121 0.000000 8 C 2.435470 1.403568 0.000000 9 C 2.758293 2.381637 1.382779 0.000000 10 C 4.222047 3.820869 2.602347 1.485568 0.000000 11 O 5.180110 4.523061 3.152622 2.442790 1.211610 12 H 3.425693 2.178211 1.085162 2.151971 2.906602 13 H 2.148556 1.085052 2.157238 3.369549 4.738524 14 H 1.084777 2.148267 3.411963 3.842964 5.305237 15 H 2.179013 3.427175 3.924811 3.405032 4.477681 16 O 4.534976 5.192465 4.796991 3.518531 3.475838 17 C 6.844248 6.801755 5.738299 4.501095 3.288685 18 C 6.889224 7.037773 6.163984 4.936352 4.033011 19 C 7.918903 8.012798 7.141483 6.026798 5.135065 20 C 8.800811 8.703528 7.686986 6.656301 5.582654 21 C 8.781391 8.532432 7.369207 6.356420 5.086161 22 C 7.860810 7.618956 6.420448 5.327389 3.962510 23 H 8.097778 7.733276 6.447708 5.425808 3.962601 24 H 9.632634 9.272872 8.048526 7.125924 5.808789 25 H 9.662754 9.551145 8.561738 7.598394 6.572607 26 H 8.202874 8.416745 7.684612 6.606500 5.895356 27 H 6.370022 6.722419 6.024704 4.758870 4.117326 28 H 6.380350 6.575384 5.675029 4.315182 3.332581 29 H 6.508254 6.321489 5.153821 3.962735 2.601135 11 12 13 14 15 11 O 0.000000 12 H 3.025983 0.000000 13 H 5.286437 2.509164 0.000000 14 H 6.260437 4.316058 2.463022 0.000000 15 H 5.661950 5.009756 4.317416 2.508838 0.000000 16 O 4.573832 5.670371 6.272980 5.297746 3.037590 17 C 3.453607 6.043848 7.776260 7.843876 6.222807 18 C 4.438674 6.604288 8.023065 7.796071 6.030596 19 C 5.373087 7.490718 8.936053 8.792307 7.141140 20 C 5.515967 7.853849 9.569932 9.730617 8.250124 21 C 4.776683 7.409975 9.384114 9.784548 8.401529 22 C 3.685304 6.506285 8.514238 8.895881 7.476548 23 H 3.434121 6.413725 8.589802 9.164297 7.869414 24 H 5.306461 7.963782 10.069920 10.652621 9.383587 25 H 6.461292 8.689167 10.375854 10.562364 9.139401 26 H 6.250529 8.107722 9.325706 8.989362 7.299328 27 H 4.788264 6.627248 7.744005 7.203039 5.246437 28 H 3.864945 6.189028 7.625712 7.326639 5.407214 29 H 2.584677 5.370505 7.270944 7.554870 6.118186 16 17 18 19 20 16 O 0.000000 17 C 3.722132 0.000000 18 C 3.603725 1.402994 0.000000 19 C 4.905091 2.422643 1.393123 0.000000 20 C 6.007346 2.805169 2.420045 1.393425 0.000000 21 C 6.081587 2.426080 2.790432 2.409478 1.394770 22 C 5.085901 1.394720 2.411323 2.779042 2.415901 23 H 5.539815 2.142370 3.392435 3.865929 3.403625 24 H 7.105088 3.404358 3.876098 3.397880 2.158753 25 H 6.991386 3.890599 3.401946 2.152717 1.085497 26 H 5.248097 3.406464 2.150504 1.087322 2.150878 27 H 2.807061 2.154494 1.086288 2.158225 3.405740 28 H 2.575696 2.197303 2.897003 4.216627 4.871884 29 H 3.808131 2.149757 3.434990 4.572355 4.796228 21 22 23 24 25 21 C 0.000000 22 C 1.395976 0.000000 23 H 2.159850 1.086928 0.000000 24 H 1.085712 2.150511 2.481959 0.000000 25 H 2.157611 3.402456 4.305167 2.494475 0.000000 26 H 3.394557 3.866357 4.953232 4.297127 2.475894 27 H 3.875861 3.393185 4.284366 4.961431 4.300678 28 H 4.488296 3.272924 3.475671 5.372281 5.940741 29 H 3.981963 2.587324 2.301032 4.643677 5.860778 26 27 28 29 26 H 0.000000 27 H 2.484179 0.000000 28 H 4.972984 2.813986 0.000000 29 H 5.537386 3.794568 1.770422 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191334 0.113633 1.518432 2 7 0 -0.132158 0.053181 0.918209 3 6 0 -0.953884 1.169328 0.712476 4 6 0 -2.188434 0.634376 0.087513 5 6 0 -3.330807 1.289094 -0.339960 6 6 0 -4.362389 0.507128 -0.883924 7 6 0 -4.235563 -0.879247 -0.988977 8 6 0 -3.070089 -1.531134 -0.556870 9 6 0 -2.059673 -0.748149 -0.029546 10 6 0 -0.720117 -1.130203 0.486727 11 8 0 -0.218287 -2.227932 0.592356 12 1 0 -2.950867 -2.605575 -0.651416 13 1 0 -5.042074 -1.457035 -1.428339 14 1 0 -5.270825 0.987428 -1.231482 15 1 0 -3.419693 2.365841 -0.247840 16 8 0 -0.630838 2.312811 0.954837 17 6 0 2.328793 0.102469 0.497405 18 6 0 2.482592 1.142221 -0.431926 19 6 0 3.519795 1.100878 -1.361060 20 6 0 4.411456 0.030271 -1.380433 21 6 0 4.278581 -0.993388 -0.442430 22 6 0 3.238504 -0.954686 0.487887 23 1 0 3.124484 -1.751377 1.218432 24 1 0 4.972040 -1.828765 -0.437064 25 1 0 5.207874 -0.000286 -2.117378 26 1 0 3.630820 1.908020 -2.081104 27 1 0 1.811690 1.995620 -0.391656 28 1 0 1.218158 0.994529 2.170385 29 1 0 1.255913 -0.775240 2.140575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9573671 0.2481082 0.2280746 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1198.8856751739 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.74D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997446 -0.070681 0.003317 0.009710 Ang= -8.19 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. Inv3: Mode=1 IEnd= 16525227. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1790 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2322 1146. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -783.467670787 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003848662 0.001621637 -0.003653742 2 7 0.008209158 0.004945046 -0.003236390 3 6 -0.012092803 0.004561889 -0.001535398 4 6 0.003923138 -0.000625361 0.005542969 5 6 0.001111773 -0.001054292 0.001709562 6 6 0.003075198 0.001753545 -0.000744326 7 6 -0.002715023 -0.000309359 -0.001071488 8 6 -0.002297611 0.001283654 0.002190706 9 6 -0.002770326 0.000128603 0.000632624 10 6 0.006534823 -0.005199375 0.004864453 11 8 -0.012183368 -0.002642752 -0.004326679 12 1 -0.000086791 -0.000597984 0.000585115 13 1 -0.000045774 -0.000930575 0.000339999 14 1 0.000363303 0.000139336 0.000593785 15 1 0.000723115 0.000283674 0.001131304 16 8 0.011044704 0.001198083 -0.000457509 17 6 0.006363242 -0.002494431 0.003227238 18 6 0.002053260 -0.003620554 -0.002039277 19 6 0.002662336 0.004024568 0.003445257 20 6 -0.002030891 -0.000968896 -0.002284822 21 6 -0.001388951 -0.000528009 -0.000061418 22 6 -0.001469949 -0.001964849 -0.000511220 23 1 -0.001464776 0.000335673 -0.000534295 24 1 -0.000514616 0.000354084 -0.000542318 25 1 -0.000295221 0.000371178 -0.000739362 26 1 0.000367279 -0.000311805 -0.000046778 27 1 -0.000950164 0.000958345 0.001846266 28 1 -0.001954768 0.002434581 0.001251741 29 1 -0.000321637 -0.003145654 -0.005576000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183368 RMS 0.003365597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012866081 RMS 0.002229752 Search for a local minimum. Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 DE= 6.71D-04 DEPred=-1.67D-03 R=-4.01D-01 Trust test=-4.01D-01 RLast= 1.02D+00 DXMaxT set to 5.30D-01 ITU= -1 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01508 0.00113 0.00534 0.01177 0.02025 Eigenvalues --- 0.02086 0.02346 0.02600 0.02612 0.02626 Eigenvalues --- 0.02634 0.02667 0.02688 0.02726 0.02739 Eigenvalues --- 0.02768 0.02785 0.02788 0.02803 0.02819 Eigenvalues --- 0.02874 0.02947 0.02975 0.03381 0.04383 Eigenvalues --- 0.06429 0.08814 0.10270 0.13825 0.15531 Eigenvalues --- 0.15970 0.15995 0.15999 0.16000 0.16004 Eigenvalues --- 0.16023 0.16043 0.16153 0.21682 0.22009 Eigenvalues --- 0.22031 0.22539 0.23387 0.23560 0.24574 Eigenvalues --- 0.24772 0.24925 0.25560 0.26671 0.27071 Eigenvalues --- 0.29475 0.31175 0.31280 0.31469 0.31659 Eigenvalues --- 0.31800 0.32102 0.32476 0.32970 0.33103 Eigenvalues --- 0.34319 0.35926 0.38784 0.41509 0.41924 Eigenvalues --- 0.44227 0.47954 0.48477 0.50014 0.50803 Eigenvalues --- 0.51407 0.52424 0.52957 0.53860 0.54914 Eigenvalues --- 0.55720 0.57189 0.57497 0.58926 0.95114 Eigenvalues --- 1.06698 RFO step: Lambda=-1.61938991D-02 EMin=-1.50785979D-02 I= 1 Eig= -1.51D-02 Dot1= -2.48D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.48D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.15D-04. Quartic linear search produced a step of -0.63592. Iteration 1 RMS(Cart)= 0.22735657 RMS(Int)= 0.03811045 Iteration 2 RMS(Cart)= 0.14973175 RMS(Int)= 0.00731786 Iteration 3 RMS(Cart)= 0.01304391 RMS(Int)= 0.00080298 Iteration 4 RMS(Cart)= 0.00010235 RMS(Int)= 0.00080161 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00080161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74859 0.00594 0.00496 0.02225 0.02721 2.77580 R2 2.88852 -0.00526 -0.00699 -0.07203 -0.07902 2.80950 R3 2.07159 -0.00236 -0.00235 -0.00421 -0.00656 2.06503 R4 2.05392 0.00448 0.00832 0.01218 0.02051 2.07443 R5 2.64787 0.00398 -0.00293 0.05206 0.04921 2.69708 R6 2.62684 0.00945 0.02455 -0.05438 -0.02967 2.59717 R7 2.80347 0.00510 0.02274 -0.12740 -0.10476 2.69871 R8 2.29168 0.01021 0.00573 0.03133 0.03706 2.32873 R9 2.61603 0.00270 0.00321 0.00837 0.01156 2.62759 R10 2.63321 0.00461 0.00116 0.05521 0.05619 2.68940 R11 2.65339 -0.00088 -0.00307 0.00413 0.00107 2.65446 R12 2.04909 0.00086 0.00054 0.01401 0.01455 2.06363 R13 2.63829 0.00348 0.00690 -0.00245 0.00450 2.64279 R14 2.04993 0.00070 0.00090 0.00747 0.00837 2.05830 R15 2.65236 0.00006 -0.00344 0.01743 0.01402 2.66638 R16 2.05045 0.00050 0.00065 0.00586 0.00650 2.05696 R17 2.61307 0.00301 0.00773 -0.01730 -0.00958 2.60349 R18 2.05066 0.00025 0.00013 0.00339 0.00352 2.05417 R19 2.80732 0.00494 0.01124 -0.05213 -0.04088 2.76644 R20 2.28961 0.01287 0.00577 0.02931 0.03508 2.32469 R21 2.65127 -0.00022 -0.00323 -0.00303 -0.00619 2.64508 R22 2.63564 0.00419 0.00567 0.02259 0.02831 2.66395 R23 2.63262 0.00155 0.00356 0.00538 0.00897 2.64159 R24 2.05279 0.00042 -0.00095 0.02221 0.02125 2.07404 R25 2.63319 0.00457 0.00460 0.01383 0.01838 2.65157 R26 2.05474 -0.00018 -0.00146 0.00852 0.00706 2.06181 R27 2.63573 0.00124 0.00191 0.00524 0.00708 2.64281 R28 2.05129 0.00073 0.00161 -0.00191 -0.00030 2.05099 R29 2.63801 0.00140 -0.00000 0.01394 0.01392 2.65193 R30 2.05170 0.00068 0.00075 0.00892 0.00968 2.06137 R31 2.05400 0.00025 0.00090 -0.00263 -0.00172 2.05227 A1 1.98359 -0.00059 0.01442 -0.09494 -0.08178 1.90181 A2 1.87663 -0.00110 -0.01512 -0.01911 -0.03808 1.83855 A3 1.82998 0.00449 0.02960 0.08256 0.11394 1.94392 A4 1.96591 -0.00154 -0.02852 0.01319 -0.01970 1.94622 A5 1.90940 -0.00065 0.00551 0.03658 0.04466 1.95406 A6 1.89156 -0.00017 -0.00457 -0.01158 -0.01536 1.87620 A7 2.16652 0.00121 0.01248 -0.12360 -0.11068 2.05584 A8 2.15119 0.00151 -0.00702 0.13727 0.13057 2.28176 A9 1.96547 -0.00272 -0.00676 -0.01365 -0.02020 1.94527 A10 1.83655 0.00265 0.00620 0.01934 0.02544 1.86199 A11 2.17188 0.00182 0.00825 0.00801 0.01674 2.18862 A12 2.27297 -0.00433 -0.01334 -0.02779 -0.04068 2.23229 A13 2.27347 0.00039 -0.00265 0.03343 0.03117 2.30464 A14 1.89258 -0.00096 -0.00255 -0.01310 -0.01617 1.87642 A15 2.11713 0.00057 0.00521 -0.02036 -0.01502 2.10211 A16 2.05162 -0.00040 -0.00383 0.01662 0.01267 2.06429 A17 2.10720 0.00130 0.00775 -0.00977 -0.00195 2.10525 A18 2.12434 -0.00090 -0.00390 -0.00689 -0.01072 2.11362 A19 2.11231 0.00036 0.00106 -0.00384 -0.00286 2.10945 A20 2.08610 -0.00029 0.00018 0.00131 0.00149 2.08759 A21 2.08477 -0.00007 -0.00123 0.00245 0.00122 2.08599 A22 2.11002 0.00092 0.00250 0.00033 0.00285 2.11287 A23 2.08487 -0.00030 -0.00049 -0.00935 -0.00976 2.07511 A24 2.08811 -0.00060 -0.00191 0.00845 0.00662 2.09473 A25 2.05011 -0.00016 -0.00180 0.00930 0.00742 2.05754 A26 2.12265 -0.00054 -0.00376 0.00675 0.00306 2.12571 A27 2.11016 0.00071 0.00573 -0.01603 -0.01023 2.09993 A28 2.12507 -0.00129 -0.00306 -0.00187 -0.00500 2.12006 A29 1.88525 0.00077 0.00126 0.00592 0.00663 1.89187 A30 2.27287 0.00052 0.00180 -0.00393 -0.00199 2.27088 A31 1.84454 0.00030 0.00197 0.00266 0.00401 1.84854 A32 2.17615 0.00168 0.00282 -0.02325 -0.02083 2.15531 A33 2.26111 -0.00189 -0.00393 0.02250 0.01816 2.27927 A34 2.11604 -0.00257 0.00429 -0.04812 -0.04446 2.07157 A35 2.08917 0.00211 -0.00254 0.04083 0.03742 2.12659 A36 2.07797 0.00047 -0.00245 0.00778 0.00508 2.08305 A37 2.09601 0.00080 0.00650 -0.01234 -0.00604 2.08997 A38 2.08283 0.00042 0.00844 -0.02290 -0.01505 2.06778 A39 2.10349 -0.00119 -0.01457 0.03047 0.01512 2.11862 A40 2.10423 -0.00122 -0.00557 0.01419 0.00877 2.11300 A41 2.08938 0.00025 0.00099 -0.02159 -0.02077 2.06861 A42 2.08955 0.00097 0.00459 0.00750 0.01189 2.10144 A43 2.08700 0.00056 0.00060 -0.00381 -0.00321 2.08380 A44 2.09504 0.00004 0.00257 -0.00766 -0.00523 2.08981 A45 2.10111 -0.00060 -0.00317 0.01121 0.00789 2.10901 A46 2.09303 0.00002 0.00223 -0.00451 -0.00234 2.09068 A47 2.10271 -0.00049 -0.00487 0.01108 0.00595 2.10866 A48 2.08738 0.00047 0.00266 -0.00618 -0.00377 2.08361 A49 2.10776 -0.00061 -0.00110 -0.00124 -0.00213 2.10563 A50 2.07438 0.00183 0.00826 0.00818 0.01628 2.09066 A51 2.10105 -0.00122 -0.00718 -0.00693 -0.01425 2.08681 D1 -1.72845 0.00189 -0.07234 0.12007 0.04541 -1.68305 D2 1.41509 0.00194 -0.02653 0.10181 0.07302 1.48812 D3 0.45977 -0.00136 -0.11059 0.05632 -0.05267 0.40710 D4 -2.67987 -0.00131 -0.06478 0.03806 -0.02505 -2.70492 D5 2.47038 0.00009 -0.10886 0.07382 -0.03442 2.43596 D6 -0.66926 0.00013 -0.06305 0.05556 -0.00680 -0.67606 D7 1.10629 -0.00248 -0.24924 -0.20979 -0.45778 0.64851 D8 -2.04090 -0.00243 -0.27837 -0.10699 -0.38423 -2.42513 D9 -1.03350 0.00067 -0.21803 -0.12098 -0.34009 -1.37358 D10 2.10250 0.00072 -0.24715 -0.01818 -0.26654 1.83596 D11 -3.13837 0.00235 -0.19785 -0.14031 -0.33815 2.80667 D12 -0.00237 0.00240 -0.22698 -0.03751 -0.26460 -0.26697 D13 -3.13896 0.00049 0.02874 -0.01780 0.00902 -3.12994 D14 0.06109 -0.00164 -0.01381 -0.00961 -0.02523 0.03587 D15 0.00087 0.00045 -0.01287 -0.00109 -0.01329 -0.01242 D16 -3.08227 -0.00168 -0.05542 0.00710 -0.04753 -3.12980 D17 3.12383 0.00037 -0.01854 0.03999 0.01908 -3.14027 D18 0.03432 -0.00129 -0.04658 0.00354 -0.04377 -0.00945 D19 -0.01601 0.00041 0.02177 0.02375 0.04544 0.02943 D20 -3.10552 -0.00126 -0.00626 -0.01269 -0.01741 -3.12293 D21 -3.13013 -0.00092 0.00280 -0.03260 -0.02948 3.12358 D22 0.01588 -0.00120 -0.00199 -0.02459 -0.02656 -0.01068 D23 -0.05169 0.00170 0.04862 -0.03961 0.00866 -0.04303 D24 3.09432 0.00141 0.04383 -0.03160 0.01158 3.10590 D25 -3.12545 -0.00088 -0.01155 -0.00700 -0.01880 3.13894 D26 0.00893 -0.00049 -0.00581 -0.01341 -0.01941 -0.01048 D27 0.01125 -0.00056 -0.00622 -0.01585 -0.02201 -0.01077 D28 -3.13757 -0.00018 -0.00048 -0.02227 -0.02262 3.12300 D29 3.12010 0.00107 0.01496 0.00841 0.02359 -3.13950 D30 -0.02557 0.00146 0.01498 0.03877 0.05405 0.02848 D31 -0.01755 0.00081 0.01067 0.01540 0.02597 0.00841 D32 3.11996 0.00120 0.01068 0.04576 0.05642 -3.10680 D33 -0.00107 0.00012 -0.00009 0.00858 0.00860 0.00753 D34 -3.13872 0.00005 -0.00529 0.02892 0.02374 -3.11498 D35 -3.13537 -0.00028 -0.00587 0.01507 0.00917 -3.12620 D36 0.01017 -0.00035 -0.01108 0.03541 0.02431 0.03448 D37 -0.00333 0.00011 0.00228 -0.00072 0.00168 -0.00165 D38 -3.12427 -0.00050 -0.01654 0.03067 0.01411 -3.11017 D39 3.13432 0.00017 0.00748 -0.02104 -0.01345 3.12087 D40 0.01337 -0.00044 -0.01134 0.01035 -0.00102 0.01236 D41 -0.00234 0.00010 0.00179 -0.00050 0.00134 -0.00100 D42 -3.11964 -0.00075 -0.01629 -0.00144 -0.01793 -3.13758 D43 3.11857 0.00071 0.02063 -0.03216 -0.01142 3.10715 D44 0.00126 -0.00013 0.00256 -0.03310 -0.03069 -0.02943 D45 0.01260 -0.00056 -0.00815 -0.00661 -0.01491 -0.00232 D46 -3.12392 -0.00104 -0.00817 -0.04445 -0.05272 3.10654 D47 3.13008 0.00026 0.00981 -0.00535 0.00425 3.13434 D48 -0.00643 -0.00023 0.00979 -0.04319 -0.03356 -0.03999 D49 0.02569 -0.00115 -0.02230 -0.03879 -0.06128 -0.03559 D50 3.11173 0.00078 0.00765 -0.00185 0.00609 3.11783 D51 -3.12044 -0.00072 -0.02229 -0.00498 -0.02732 3.13543 D52 -0.03440 0.00121 0.00765 0.03197 0.04005 0.00566 D53 -3.12992 -0.00024 -0.03779 0.07824 0.03904 -3.09088 D54 0.05566 -0.00107 -0.08154 0.20148 0.11847 0.17413 D55 0.01724 -0.00029 -0.00885 -0.02402 -0.03275 -0.01551 D56 -3.08037 -0.00112 -0.05259 0.09921 0.04668 -3.03369 D57 3.13159 0.00035 0.04014 -0.09460 -0.05601 3.07558 D58 -0.00942 0.00035 0.04467 -0.11443 -0.07114 -0.08056 D59 -0.01549 0.00039 0.01185 0.00577 0.01786 0.00237 D60 3.12669 0.00038 0.01638 -0.01406 0.00272 3.12941 D61 0.00213 -0.00021 -0.00722 0.03061 0.02314 0.02527 D62 3.13727 0.00003 -0.00152 0.04895 0.04729 -3.09863 D63 3.09921 0.00067 0.03672 -0.09548 -0.05945 3.03976 D64 -0.04884 0.00091 0.04242 -0.07714 -0.03530 -0.08414 D65 -0.02340 0.00060 0.02033 -0.01852 0.00199 -0.02141 D66 3.12614 0.00034 0.01087 0.01910 0.03016 -3.12689 D67 3.12465 0.00036 0.01463 -0.03676 -0.02249 3.10216 D68 -0.00900 0.00010 0.00517 0.00086 0.00568 -0.00332 D69 0.02511 -0.00050 -0.01733 -0.00001 -0.01717 0.00793 D70 -3.12941 -0.00027 -0.01562 0.03493 0.01935 -3.11007 D71 -3.12446 -0.00023 -0.00786 -0.03785 -0.04572 3.11301 D72 0.00421 -0.00001 -0.00614 -0.00291 -0.00920 -0.00499 D73 -0.00568 0.00000 0.00123 0.00601 0.00708 0.00140 D74 3.13532 0.00001 -0.00329 0.02615 0.02220 -3.12567 D75 -3.13446 -0.00022 -0.00042 -0.02875 -0.02898 3.11974 D76 0.00654 -0.00021 -0.00495 -0.00861 -0.01387 -0.00733 Item Value Threshold Converged? Maximum Force 0.012866 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 1.657240 0.001800 NO RMS Displacement 0.366818 0.001200 NO Predicted change in Energy=-5.326772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104140 -0.077342 0.027928 2 7 0 -0.068600 -0.059712 1.486519 3 6 0 1.025213 0.398444 2.280664 4 6 0 0.610707 0.302299 3.643893 5 6 0 1.262892 0.589070 4.837959 6 6 0 0.567061 0.387141 6.041357 7 6 0 -0.744437 -0.098425 6.038945 8 6 0 -1.407661 -0.397679 4.830037 9 6 0 -0.722646 -0.195202 3.651970 10 6 0 -1.129507 -0.448853 2.268772 11 8 0 -2.179959 -0.898511 1.813052 12 1 0 -2.428030 -0.772126 4.814061 13 1 0 -1.263931 -0.214865 6.988359 14 1 0 1.048276 0.628331 6.988262 15 1 0 2.291951 0.954525 4.835862 16 8 0 2.098498 0.817459 1.843535 17 6 0 -0.478118 1.165941 -0.542660 18 6 0 -0.339900 2.361928 0.171289 19 6 0 -0.930990 3.531879 -0.314372 20 6 0 -1.689475 3.523767 -1.494827 21 6 0 -1.834334 2.330360 -2.209421 22 6 0 -1.229930 1.156013 -1.735110 23 1 0 -1.332307 0.234552 -2.300670 24 1 0 -2.394284 2.303776 -3.145191 25 1 0 -2.127377 4.447375 -1.859720 26 1 0 -0.776599 4.460988 0.236385 27 1 0 0.331094 2.378419 1.039665 28 1 0 1.183649 -0.125592 -0.134791 29 1 0 -0.337254 -0.978866 -0.416432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468890 0.000000 3 C 2.479832 1.427235 0.000000 4 C 3.670959 2.290584 1.428094 0.000000 5 C 4.992315 3.664142 2.575381 1.390458 0.000000 6 C 6.049080 4.620637 3.788514 2.399361 1.404679 7 C 6.070656 4.602482 4.183685 2.780876 2.438112 8 C 5.044642 3.617515 3.612754 2.443505 2.847032 9 C 3.719026 2.266123 2.299545 1.423167 2.442132 10 C 2.584819 1.374363 2.315356 2.341695 3.660816 11 O 3.012988 2.295222 3.489109 3.547075 4.818317 12 H 5.459092 4.140891 4.439957 3.428937 3.933996 13 H 7.094938 5.632329 5.270553 3.868744 3.413996 14 H 7.059435 5.655969 4.713264 3.388594 2.161343 15 H 5.382146 4.221253 2.905665 2.161659 1.092028 16 O 2.841577 2.364995 1.232313 2.391694 3.117206 17 C 1.486724 2.405722 3.289409 4.411195 5.684624 18 C 2.483497 2.769075 3.188772 4.147856 5.243069 19 C 3.770297 4.109313 4.514351 5.336186 6.326117 20 C 4.301607 4.935279 5.602812 6.486535 7.578462 21 C 3.815815 4.742387 5.663053 6.659771 7.892430 22 C 2.531641 3.633946 4.667550 5.748952 7.052717 23 H 2.753730 4.003292 5.154938 6.254417 7.603996 24 H 4.688339 5.696281 6.690526 7.689443 8.946833 25 H 5.386645 5.979107 6.593592 7.414076 8.440340 26 H 4.627698 4.743504 4.891816 5.552515 6.350256 27 H 2.665686 2.510760 2.437659 3.342224 4.300819 28 H 1.092769 2.049661 2.476719 3.845751 5.024466 29 H 1.097739 2.130315 3.320787 4.361910 5.712050 6 7 8 9 10 6 C 0.000000 7 C 1.398502 0.000000 8 C 2.445969 1.410985 0.000000 9 C 2.776983 2.389035 1.377709 0.000000 10 C 4.220145 3.805954 2.576832 1.463937 0.000000 11 O 5.203612 4.534207 3.154279 2.449495 1.230171 12 H 3.438127 2.188309 1.087022 2.142809 2.875615 13 H 2.147500 1.088494 2.170815 3.380069 4.727296 14 H 1.089206 2.154808 3.426698 3.865904 5.308168 15 H 2.179538 3.431584 3.938987 3.436752 4.501755 16 O 4.489118 5.150009 4.763287 3.500682 3.493478 17 C 6.711796 6.707241 5.672286 4.416721 3.306965 18 C 6.259398 6.375452 5.519011 4.335960 3.594913 19 C 7.247677 7.319737 6.491039 5.446688 4.749555 20 C 8.469028 8.412556 7.447218 6.423006 5.500904 21 C 8.810115 8.667319 7.561628 6.478443 5.317426 22 C 8.018340 7.889566 6.748829 5.577074 4.314713 23 H 8.556886 8.366938 7.159076 5.999192 4.624713 24 H 9.840513 9.635399 8.477944 7.432406 6.203838 25 H 9.282915 9.217686 8.291284 7.342038 6.481762 26 H 7.217988 7.379634 6.716139 5.774880 5.325568 27 H 5.388672 5.681930 5.009681 3.815498 3.411381 28 H 6.227991 6.467864 5.606998 4.240090 3.351462 29 H 6.662341 6.527853 5.385999 4.161076 2.849368 11 12 13 14 15 11 O 0.000000 12 H 3.013896 0.000000 13 H 5.300027 2.528485 0.000000 14 H 6.287730 4.332797 2.461154 0.000000 15 H 5.706934 5.025934 4.317987 2.507180 0.000000 16 O 4.609845 5.642717 6.232242 5.254232 3.001705 17 C 3.564772 6.021023 7.696777 7.702837 6.053634 18 C 4.087990 5.978120 7.346165 7.169625 5.537659 19 C 5.070918 6.860497 8.214550 8.104108 6.599623 20 C 5.544292 7.668261 9.280242 9.372386 7.907615 21 C 5.169657 7.701117 9.560476 9.787938 8.279805 22 C 4.208690 6.931436 8.830593 9.031384 7.458010 23 H 4.350293 7.268659 9.300146 9.597213 8.036399 24 H 5.906331 8.532995 10.502861 10.832599 9.352993 25 H 6.486179 8.477791 10.038453 10.146757 8.749931 26 H 5.760167 7.146176 8.227409 7.975417 6.547249 27 H 4.200212 5.637797 6.682528 6.242032 4.503726 28 H 3.962997 6.160630 7.532455 7.164119 5.205994 29 H 2.893547 5.636678 7.501557 7.702744 6.183633 16 17 18 19 20 16 O 0.000000 17 C 3.529068 0.000000 18 C 3.335803 1.399718 0.000000 19 C 4.604611 2.419685 1.397870 0.000000 20 C 5.728656 2.816620 2.438681 1.403153 0.000000 21 C 5.846580 2.444031 2.811069 2.418861 1.398516 22 C 4.898954 1.409701 2.425024 2.784350 2.423877 23 H 5.411529 2.165115 3.408985 3.870246 3.405274 24 H 6.876162 3.426299 3.901654 3.415113 2.169985 25 H 6.689426 3.901604 3.416016 2.158142 1.085338 26 H 4.911662 3.399020 2.144994 1.091061 2.169982 27 H 2.491289 2.151437 1.097535 2.180996 3.437757 28 H 2.374882 2.143801 2.933026 4.228598 4.839665 29 H 3.777184 2.153131 3.392098 4.550798 4.823395 21 22 23 24 25 21 C 0.000000 22 C 1.403342 0.000000 23 H 2.157029 1.086016 0.000000 24 H 1.090832 2.159029 2.474408 0.000000 25 H 2.165621 3.413796 4.309809 2.513700 0.000000 26 H 3.411795 3.874940 4.960668 4.324988 2.493681 27 H 3.904862 3.410344 4.303593 4.994624 4.327944 28 H 4.409537 3.166843 3.339277 5.269339 5.903415 29 H 4.050560 2.663361 2.452115 4.738484 5.893362 26 27 28 29 26 H 0.000000 27 H 2.491854 0.000000 28 H 5.001706 2.894178 0.000000 29 H 5.496472 3.719983 1.766506 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258570 -0.116341 1.586877 2 7 0 -0.059096 -0.206522 0.944022 3 6 0 -0.840657 0.984624 0.858395 4 6 0 -2.064084 0.626849 0.214441 5 6 0 -3.194567 1.366761 -0.114059 6 6 0 -4.254278 0.710550 -0.761764 7 6 0 -4.178057 -0.653599 -1.060253 8 6 0 -3.035915 -1.410015 -0.722283 9 6 0 -1.997622 -0.761796 -0.089951 10 6 0 -0.724252 -1.283764 0.409239 11 8 0 -0.261777 -2.423440 0.385239 12 1 0 -2.962435 -2.469972 -0.951866 13 1 0 -5.005333 -1.123286 -1.589240 14 1 0 -5.139881 1.274617 -1.051432 15 1 0 -3.255749 2.428563 0.133645 16 8 0 -0.488328 2.099165 1.248596 17 6 0 2.297719 0.053146 0.537216 18 6 0 2.001146 0.841104 -0.580988 19 6 0 2.939064 0.965963 -1.609949 20 6 0 4.166803 0.288721 -1.556676 21 6 0 4.465997 -0.503425 -0.443646 22 6 0 3.534817 -0.619855 0.599770 23 1 0 3.776966 -1.223974 1.469158 24 1 0 5.425337 -1.016579 -0.364570 25 1 0 4.884958 0.411964 -2.361053 26 1 0 2.703930 1.617414 -2.453002 27 1 0 1.081375 1.439842 -0.570152 28 1 0 1.202395 0.758001 2.239957 29 1 0 1.454848 -0.990276 2.221499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9540431 0.2561220 0.2429631 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1209.2340540729 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.76D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.993771 -0.110659 -0.012315 0.004652 Ang= -12.80 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998894 -0.044501 -0.013563 -0.006878 Ang= -5.39 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. Inv3: Mode=1 IEnd= 15856203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 755 737. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-13 for 1873 1837. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -783.455997087 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003443339 -0.012015422 0.006438764 2 7 0.043826328 0.001689849 -0.005942961 3 6 0.019414480 0.004444015 -0.029581150 4 6 -0.027884933 -0.010000687 0.036692747 5 6 0.005281783 0.001544592 -0.003692213 6 6 -0.000525154 0.000691340 -0.000802302 7 6 -0.002599783 0.002057891 -0.001346152 8 6 -0.002180166 -0.000780073 0.006833102 9 6 0.017202022 0.004989006 0.014971743 10 6 -0.025265915 -0.008166391 -0.023406753 11 8 0.006930953 0.002684831 0.010066054 12 1 0.000931771 0.000072043 0.001727219 13 1 0.000274164 -0.001455904 -0.002269064 14 1 -0.000638063 -0.001426301 -0.002330833 15 1 -0.004306095 -0.000683077 0.000217730 16 8 -0.015513302 -0.007901155 0.001257740 17 6 -0.016989477 0.011048779 -0.013759242 18 6 0.006879893 0.006449601 -0.007429776 19 6 0.001680747 0.002747609 0.002775919 20 6 0.004066268 -0.002683750 0.003246860 21 6 0.003833306 -0.002655317 0.000442849 22 6 0.002778331 0.005243355 0.005083798 23 1 -0.000897988 -0.001463790 0.000686234 24 1 0.000571543 0.000700146 0.003043784 25 1 -0.001488013 -0.000035512 -0.000242513 26 1 -0.001982613 -0.001327534 -0.002328110 27 1 -0.010219814 0.004817755 -0.005657202 28 1 0.001116309 -0.000422495 0.000121456 29 1 -0.000853244 0.001836595 0.005182271 ------------------------------------------------------------------- Cartesian Forces: Max 0.043826328 RMS 0.010259934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035847282 RMS 0.006921549 Search for a local minimum. Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.23676148 RMS(Int)= 0.03775858 Iteration 2 RMS(Cart)= 0.14458064 RMS(Int)= 0.00671793 Iteration 3 RMS(Cart)= 0.01153693 RMS(Int)= 0.00003514 Iteration 4 RMS(Cart)= 0.00006772 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 10 9 12 11 ITU= 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63592. Iteration 1 RMS(Cart)= 0.16500853 RMS(Int)= 0.01249558 Iteration 2 RMS(Cart)= 0.04070207 RMS(Int)= 0.00089386 Iteration 3 RMS(Cart)= 0.00105061 RMS(Int)= 0.00071304 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00071304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74859 0.00594 0.00496 0.00000 0.03216 2.78076 R2 2.88852 -0.00526 -0.00699 0.00000 -0.08601 2.80251 R3 2.07159 -0.00236 -0.00235 0.00000 -0.00891 2.06268 R4 2.05392 0.00448 0.00832 0.00000 0.02883 2.08275 R5 2.64787 0.00398 -0.00293 0.00000 0.04639 2.69427 R6 2.62684 0.00945 0.02455 0.00000 -0.00502 2.62182 R7 2.80347 0.00510 0.02274 0.00000 -0.08200 2.72147 R8 2.29168 0.01021 0.00573 0.00000 0.04279 2.33446 R9 2.61603 0.00270 0.00321 0.00000 0.01474 2.63077 R10 2.63321 0.00461 0.00116 0.00000 0.05724 2.69045 R11 2.65339 -0.00088 -0.00307 0.00000 -0.00200 2.65139 R12 2.04909 0.00086 0.00054 0.00000 0.01508 2.06417 R13 2.63829 0.00348 0.00690 0.00000 0.01143 2.64971 R14 2.04993 0.00070 0.00090 0.00000 0.00927 2.05920 R15 2.65236 0.00006 -0.00344 0.00000 0.01060 2.66296 R16 2.05045 0.00050 0.00065 0.00000 0.00715 2.05760 R17 2.61307 0.00301 0.00773 0.00000 -0.00185 2.61123 R18 2.05066 0.00025 0.00013 0.00000 0.00365 2.05431 R19 2.80732 0.00494 0.01124 0.00000 -0.02979 2.77753 R20 2.28961 0.01287 0.00577 0.00000 0.04084 2.33045 R21 2.65127 -0.00022 -0.00323 0.00000 -0.00966 2.64161 R22 2.63564 0.00419 0.00567 0.00000 0.03388 2.66952 R23 2.63262 0.00155 0.00356 0.00000 0.01238 2.64500 R24 2.05279 0.00042 -0.00095 0.00000 0.02030 2.07309 R25 2.63319 0.00457 0.00460 0.00000 0.02308 2.65628 R26 2.05474 -0.00018 -0.00146 0.00000 0.00561 2.06035 R27 2.63573 0.00124 0.00191 0.00000 0.00924 2.64497 R28 2.05129 0.00073 0.00161 0.00000 0.00131 2.05260 R29 2.63801 0.00140 -0.00000 0.00000 0.01407 2.65208 R30 2.05170 0.00068 0.00075 0.00000 0.01043 2.06213 R31 2.05400 0.00025 0.00090 0.00000 -0.00082 2.05317 A1 1.98359 -0.00059 0.01442 0.00000 -0.06895 1.91464 A2 1.87663 -0.00110 -0.01512 0.00000 -0.05492 1.82171 A3 1.82998 0.00449 0.02960 0.00000 0.14323 1.97321 A4 1.96591 -0.00154 -0.02852 0.00000 -0.04944 1.91647 A5 1.90940 -0.00065 0.00551 0.00000 0.04966 1.95906 A6 1.89156 -0.00017 -0.00457 0.00000 -0.01877 1.87279 A7 2.16652 0.00121 0.01248 0.00000 -0.09814 2.06838 A8 2.15119 0.00151 -0.00702 0.00000 0.12303 2.27422 A9 1.96547 -0.00272 -0.00676 0.00000 -0.02694 1.93853 A10 1.83655 0.00265 0.00620 0.00000 0.03133 1.86788 A11 2.17188 0.00182 0.00825 0.00000 0.02459 2.19647 A12 2.27297 -0.00433 -0.01334 0.00000 -0.05431 2.21866 A13 2.27347 0.00039 -0.00265 0.00000 0.02869 2.30215 A14 1.89258 -0.00096 -0.00255 0.00000 -0.01884 1.87374 A15 2.11713 0.00057 0.00521 0.00000 -0.00984 2.10729 A16 2.05162 -0.00040 -0.00383 0.00000 0.00874 2.06036 A17 2.10720 0.00130 0.00775 0.00000 0.00585 2.11305 A18 2.12434 -0.00090 -0.00390 0.00000 -0.01457 2.10978 A19 2.11231 0.00036 0.00106 0.00000 -0.00183 2.11048 A20 2.08610 -0.00029 0.00018 0.00000 0.00172 2.08782 A21 2.08477 -0.00007 -0.00123 0.00000 0.00004 2.08481 A22 2.11002 0.00092 0.00250 0.00000 0.00541 2.11544 A23 2.08487 -0.00030 -0.00049 0.00000 -0.01014 2.07473 A24 2.08811 -0.00060 -0.00191 0.00000 0.00482 2.09293 A25 2.05011 -0.00016 -0.00180 0.00000 0.00549 2.05561 A26 2.12265 -0.00054 -0.00376 0.00000 -0.00075 2.12190 A27 2.11016 0.00071 0.00573 0.00000 -0.00456 2.10560 A28 2.12507 -0.00129 -0.00306 0.00000 -0.00800 2.11706 A29 1.88525 0.00077 0.00126 0.00000 0.00761 1.89286 A30 2.27287 0.00052 0.00180 0.00000 0.00003 2.27289 A31 1.84454 0.00030 0.00197 0.00000 0.00540 1.84994 A32 2.17615 0.00168 0.00282 0.00000 -0.01854 2.15760 A33 2.26111 -0.00189 -0.00393 0.00000 0.01379 2.27490 A34 2.11604 -0.00257 0.00429 0.00000 -0.03919 2.07685 A35 2.08917 0.00211 -0.00254 0.00000 0.03595 2.12512 A36 2.07797 0.00047 -0.00245 0.00000 0.00260 2.08057 A37 2.09601 0.00080 0.00650 0.00000 0.00090 2.09691 A38 2.08283 0.00042 0.00844 0.00000 -0.00515 2.07769 A39 2.10349 -0.00119 -0.01457 0.00000 0.00223 2.10573 A40 2.10423 -0.00122 -0.00557 0.00000 0.00275 2.10698 A41 2.08938 0.00025 0.00099 0.00000 -0.01962 2.06976 A42 2.08955 0.00097 0.00459 0.00000 0.01666 2.10621 A43 2.08700 0.00056 0.00060 0.00000 -0.00252 2.08449 A44 2.09504 0.00004 0.00257 0.00000 -0.00258 2.09246 A45 2.10111 -0.00060 -0.00317 0.00000 0.00482 2.10593 A46 2.09303 0.00002 0.00223 0.00000 -0.00008 2.09294 A47 2.10271 -0.00049 -0.00487 0.00000 0.00103 2.10374 A48 2.08738 0.00047 0.00266 0.00000 -0.00115 2.08623 A49 2.10776 -0.00061 -0.00110 0.00000 -0.00352 2.10424 A50 2.07438 0.00183 0.00826 0.00000 0.02472 2.09910 A51 2.10105 -0.00122 -0.00718 0.00000 -0.02125 2.07980 D1 -1.72845 0.00189 -0.07234 0.00000 -0.02716 -1.75561 D2 1.41509 0.00194 -0.02653 0.00000 0.04661 1.46170 D3 0.45977 -0.00136 -0.11059 0.00000 -0.16286 0.29691 D4 -2.67987 -0.00131 -0.06478 0.00000 -0.08909 -2.76896 D5 2.47038 0.00009 -0.10886 0.00000 -0.14397 2.32641 D6 -0.66926 0.00013 -0.06305 0.00000 -0.07020 -0.73946 D7 1.10629 -0.00248 -0.24924 0.00000 -0.70644 0.39985 D8 -2.04090 -0.00243 -0.27837 0.00000 -0.66190 -2.70281 D9 -1.03350 0.00067 -0.21803 0.00000 -0.55909 -1.59258 D10 2.10250 0.00072 -0.24715 0.00000 -0.51455 1.58794 D11 3.14482 0.00235 -0.19785 0.00000 -0.53578 2.60904 D12 -0.00237 0.00240 -0.22698 0.00000 -0.49124 -0.49362 D13 -3.13896 0.00049 0.02874 0.00000 0.03443 -3.10453 D14 0.06109 -0.00164 -0.01381 0.00000 -0.04273 0.01836 D15 0.00087 0.00045 -0.01287 0.00000 -0.02567 -0.02480 D16 -3.08227 -0.00168 -0.05542 0.00000 -0.10282 3.09809 D17 -3.15936 0.00037 -0.01854 0.00000 -0.00282 3.12100 D18 0.03432 -0.00129 -0.04658 0.00000 -0.09252 -0.05820 D19 -0.01601 0.00041 0.02177 0.00000 0.06672 0.05071 D20 -3.10552 -0.00126 -0.00626 0.00000 -0.02298 -3.12850 D21 3.15306 -0.00092 0.00280 0.00000 -0.02636 3.12670 D22 0.01588 -0.00120 -0.00199 0.00000 -0.02879 -0.01291 D23 -0.05169 0.00170 0.04862 0.00000 0.05581 0.00412 D24 3.09432 0.00141 0.04383 0.00000 0.05338 -3.13549 D25 3.15774 -0.00088 -0.01155 0.00000 -0.03069 3.12705 D26 0.00893 -0.00049 -0.00581 0.00000 -0.02554 -0.01662 D27 0.01125 -0.00056 -0.00622 0.00000 -0.02799 -0.01675 D28 3.14562 -0.00018 -0.00048 0.00000 -0.02285 3.12277 D29 -3.16309 0.00107 0.01496 0.00000 0.03853 -3.12455 D30 -0.02557 0.00146 0.01498 0.00000 0.06915 0.04358 D31 -0.01755 0.00081 0.01067 0.00000 0.03631 0.01876 D32 -3.16322 0.00120 0.01068 0.00000 0.06693 -3.09630 D33 -0.00107 0.00012 -0.00009 0.00000 0.00845 0.00738 D34 -3.13872 0.00005 -0.00529 0.00000 0.01844 -3.12028 D35 -3.13537 -0.00028 -0.00587 0.00000 0.00323 -3.13214 D36 0.01017 -0.00035 -0.01108 0.00000 0.01321 0.02338 D37 -0.00333 0.00011 0.00228 0.00000 0.00392 0.00059 D38 -3.12427 -0.00050 -0.01654 0.00000 -0.00233 -3.12661 D39 3.13432 0.00017 0.00748 0.00000 -0.00605 3.12827 D40 0.01337 -0.00044 -0.01134 0.00000 -0.01230 0.00108 D41 -0.00234 0.00010 0.00179 0.00000 0.00317 0.00083 D42 -3.11964 -0.00075 -0.01629 0.00000 -0.03423 3.12931 D43 3.11857 0.00071 0.02063 0.00000 0.00932 3.12788 D44 0.00126 -0.00013 0.00256 0.00000 -0.02809 -0.02682 D45 0.01260 -0.00056 -0.00815 0.00000 -0.02289 -0.01030 D46 3.15927 -0.00104 -0.00817 0.00000 -0.06095 3.09832 D47 3.13008 0.00026 0.00981 0.00000 0.01420 -3.13891 D48 -0.00643 -0.00023 0.00979 0.00000 -0.02386 -0.03029 D49 0.02569 -0.00115 -0.02230 0.00000 -0.08374 -0.05805 D50 3.11173 0.00078 0.00765 0.00000 0.01291 3.12464 D51 3.16274 -0.00072 -0.02229 0.00000 -0.04950 3.11325 D52 -0.03440 0.00121 0.00765 0.00000 0.04715 0.01275 D53 -3.12992 -0.00024 -0.03779 0.00000 0.00166 -3.12826 D54 0.05566 -0.00107 -0.08154 0.00000 0.03839 0.09405 D55 0.01724 -0.00029 -0.00885 0.00000 -0.04183 -0.02459 D56 -3.08037 -0.00112 -0.05259 0.00000 -0.00510 -3.08547 D57 3.13159 0.00035 0.04014 0.00000 -0.01473 3.11686 D58 -0.00942 0.00035 0.04467 0.00000 -0.02565 -0.03507 D59 -0.01549 0.00039 0.01185 0.00000 0.02976 0.01428 D60 3.12669 0.00038 0.01638 0.00000 0.01884 -3.13765 D61 0.00213 -0.00021 -0.00722 0.00000 0.01602 0.01815 D62 -3.14592 0.00003 -0.00152 0.00000 0.04554 -3.10038 D63 3.09921 0.00067 0.03672 0.00000 -0.02149 3.07772 D64 -0.04884 0.00091 0.04242 0.00000 0.00802 -0.04081 D65 -0.02340 0.00060 0.02033 0.00000 0.02250 -0.00090 D66 -3.15705 0.00034 0.01087 0.00000 0.04114 -3.11591 D67 3.12465 0.00036 0.01463 0.00000 -0.00750 3.11715 D68 -0.00900 0.00010 0.00517 0.00000 0.01114 0.00214 D69 0.02511 -0.00050 -0.01733 0.00000 -0.03458 -0.00947 D70 -3.12941 -0.00027 -0.01562 0.00000 0.00369 -3.12572 D71 3.15873 -0.00023 -0.00786 0.00000 -0.05340 3.10533 D72 0.00421 -0.00001 -0.00614 0.00000 -0.01513 -0.01092 D73 -0.00568 0.00000 0.00123 0.00000 0.00846 0.00278 D74 -3.14787 0.00001 -0.00329 0.00000 0.01928 -3.12859 D75 3.14872 -0.00022 -0.00042 0.00000 -0.02943 3.11929 D76 0.00654 -0.00021 -0.00495 0.00000 -0.01862 -0.01208 Item Value Threshold Converged? Maximum Force 0.035847 0.000450 NO RMS Force 0.006922 0.000300 NO Maximum Displacement 1.037273 0.001800 NO RMS Displacement 0.197316 0.001200 NO Predicted change in Energy=-2.811910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018758 -0.069095 0.043363 2 7 0 -0.106383 -0.024845 1.508877 3 6 0 1.037365 0.338027 2.278886 4 6 0 0.656533 0.253116 3.665163 5 6 0 1.368177 0.477993 4.840348 6 6 0 0.692620 0.324326 6.060416 7 6 0 -0.657266 -0.053506 6.093980 8 6 0 -1.378528 -0.291597 4.907019 9 6 0 -0.710828 -0.141342 3.706612 10 6 0 -1.172996 -0.363162 2.329105 11 8 0 -2.272515 -0.726089 1.904631 12 1 0 -2.422043 -0.595691 4.926312 13 1 0 -1.152601 -0.149262 7.058882 14 1 0 1.219460 0.513409 6.995349 15 1 0 2.422129 0.763822 4.815202 16 8 0 2.145914 0.643986 1.827681 17 6 0 -0.555333 1.165291 -0.544919 18 6 0 -0.650357 2.312873 0.247606 19 6 0 -1.202902 3.486450 -0.278223 20 6 0 -1.688256 3.523520 -1.596891 21 6 0 -1.615099 2.372117 -2.389334 22 6 0 -1.050006 1.198161 -1.867717 23 1 0 -0.988319 0.315035 -2.497598 24 1 0 -1.972944 2.384867 -3.420143 25 1 0 -2.092436 4.448001 -1.999108 26 1 0 -1.229018 4.377600 0.349391 27 1 0 -0.217808 2.301221 1.255694 28 1 0 1.095053 -0.098335 -0.135971 29 1 0 -0.412232 -0.981795 -0.399293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471513 0.000000 3 C 2.490155 1.425745 0.000000 4 C 3.691615 2.304100 1.440142 0.000000 5 C 5.013114 3.677754 2.586526 1.392145 0.000000 6 C 6.067438 4.634311 3.797237 2.396583 1.403053 7 C 6.088286 4.618167 4.192853 2.778351 2.440595 8 C 5.065280 3.638252 3.624920 2.445484 2.853262 9 C 3.735895 2.282316 2.307461 1.423725 2.447692 10 C 2.594489 1.387406 2.319457 2.347770 3.670346 11 O 3.024218 2.310951 3.496815 3.554946 4.829378 12 H 5.484341 4.167374 4.455131 3.433453 3.940298 13 H 7.113088 5.649125 5.280319 3.866808 3.416089 14 H 7.078920 5.670004 4.723234 3.387444 2.160416 15 H 5.407439 4.236408 2.920919 2.168118 1.092312 16 O 2.866544 2.371036 1.235345 2.397368 3.115861 17 C 1.483025 2.415793 3.345882 4.474984 5.759633 18 C 2.482579 2.711390 3.297653 4.198840 5.341773 19 C 3.773297 4.089655 4.633591 5.427914 6.470010 20 C 4.302466 4.973833 5.709468 6.624409 7.749520 21 C 3.814055 4.818474 5.741547 6.804955 8.047108 22 C 2.529905 3.713160 4.721362 5.866699 7.166895 23 H 2.760116 4.116452 5.188326 6.378793 7.708767 24 H 4.688782 5.795343 6.762429 7.852393 9.112353 25 H 5.388227 6.021356 6.707368 7.565571 8.632206 26 H 4.628574 4.688949 5.017728 5.617919 6.490073 27 H 2.672847 2.342456 2.544899 3.280968 4.323107 28 H 1.091526 2.038228 2.454643 3.842452 5.017021 29 H 1.102142 2.156480 3.319021 4.380304 5.723170 6 7 8 9 10 6 C 0.000000 7 C 1.402168 0.000000 8 C 2.449355 1.409179 0.000000 9 C 2.779731 2.389583 1.381801 0.000000 10 C 4.227983 3.812630 2.587084 1.469806 0.000000 11 O 5.212096 4.540049 3.162646 2.455185 1.233222 12 H 3.440021 2.184457 1.087092 2.149966 2.891309 13 H 2.150828 1.088835 2.168368 3.381263 4.734655 14 H 1.089684 2.157767 3.429096 3.869173 5.316582 15 H 2.175987 3.433070 3.945546 3.444374 4.513944 16 O 4.486680 5.152244 4.772770 3.508290 3.504417 17 C 6.774590 6.750618 5.702964 4.450504 3.313260 18 C 6.288614 6.307130 5.387357 4.241644 3.430299 19 C 7.332829 7.309855 6.418038 5.411277 4.649577 20 C 8.633526 8.544446 7.546647 6.520255 5.548445 21 C 8.995404 8.875117 7.770977 6.655504 5.471825 22 C 8.164290 8.069048 6.944375 5.743036 4.479528 23 H 8.721540 8.605849 7.439665 6.227159 4.877615 24 H 10.061414 9.909350 8.766893 7.665853 6.422261 25 H 9.471915 9.371305 8.406429 7.451588 6.536520 26 H 7.262061 7.277493 6.526540 5.653343 5.137824 27 H 5.274689 5.398784 4.626245 3.495165 3.027133 28 H 6.223810 6.471856 5.620293 4.245998 3.360176 29 H 6.682401 6.563867 5.437558 4.201664 2.899245 11 12 13 14 15 11 O 0.000000 12 H 3.028187 0.000000 13 H 5.305963 2.521634 0.000000 14 H 6.296479 4.332615 2.463705 0.000000 15 H 5.721096 5.032556 4.318162 2.502431 0.000000 16 O 4.626613 5.657256 6.234975 5.251681 3.002654 17 C 3.539256 6.043181 7.739676 7.773705 6.144701 18 C 3.822619 5.786960 7.260016 7.229544 5.718623 19 C 4.863580 6.725873 8.188654 8.222631 6.818837 20 C 5.537255 7.749743 9.417997 9.557309 8.100996 21 C 5.335654 7.935850 9.789792 9.978065 8.413748 22 C 4.407707 7.159554 9.028303 9.174601 7.543592 23 H 4.702416 7.615735 9.569163 9.748317 8.081436 24 H 6.174221 8.874048 10.812250 11.053337 9.474458 25 H 6.484044 8.573734 10.201241 10.360981 8.966008 26 H 5.436479 6.863318 8.094170 8.068195 6.806888 27 H 3.715851 5.169544 6.368336 6.181072 4.690731 28 H 3.987311 6.184176 7.537934 7.158591 5.197937 29 H 2.972222 5.705302 7.540930 7.718729 6.186415 16 17 18 19 20 16 O 0.000000 17 C 3.632867 0.000000 18 C 3.619523 1.397881 0.000000 19 C 4.871242 2.424511 1.399674 0.000000 20 C 5.892391 2.819824 2.438252 1.405641 0.000000 21 C 5.908881 2.445690 2.808503 2.422484 1.399660 22 C 4.917010 1.412649 2.424230 2.790364 2.426521 23 H 5.351605 2.173331 3.411997 3.876795 3.405225 24 H 6.894586 3.429854 3.899590 3.417325 2.168370 25 H 6.861375 3.905579 3.418493 2.162706 1.086189 26 H 5.245511 3.401849 2.146697 1.090289 2.174481 27 H 2.942920 2.155567 1.097030 2.174415 3.434163 28 H 2.347611 2.118434 3.001252 4.260460 4.795721 29 H 3.761209 2.156772 3.366009 4.539277 4.833254 21 22 23 24 25 21 C 0.000000 22 C 1.403419 0.000000 23 H 2.153174 1.086493 0.000000 24 H 1.091230 2.161044 2.470784 0.000000 25 H 2.165508 3.415463 4.306852 2.508016 0.000000 26 H 3.416378 3.880264 4.966661 4.328256 2.503178 27 H 3.904315 3.415405 4.315765 4.995093 4.326273 28 H 4.304150 3.046495 3.176256 5.134656 5.856667 29 H 4.081162 2.704670 2.533088 4.784953 5.904675 26 27 28 29 26 H 0.000000 27 H 2.480984 0.000000 28 H 5.066644 3.068910 0.000000 29 H 5.472731 3.681708 1.766847 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266427 0.332865 1.509809 2 7 0 -0.056448 0.080316 0.916874 3 6 0 -0.867823 1.197762 0.562281 4 6 0 -2.111005 0.673243 0.058907 5 6 0 -3.262313 1.299565 -0.410430 6 6 0 -4.318357 0.490610 -0.856437 7 6 0 -4.219314 -0.907619 -0.821516 8 6 0 -3.059530 -1.545562 -0.338075 9 6 0 -2.021371 -0.746995 0.102257 10 6 0 -0.727787 -1.113598 0.696035 11 8 0 -0.245440 -2.222810 0.936508 12 1 0 -2.980655 -2.629040 -0.297791 13 1 0 -5.053466 -1.503133 -1.189097 14 1 0 -5.223687 0.953986 -1.247679 15 1 0 -3.343577 2.388678 -0.429752 16 8 0 -0.557280 2.386662 0.689390 17 6 0 2.316655 0.174844 0.474718 18 6 0 1.967810 0.315849 -0.871571 19 6 0 2.936486 0.155857 -1.869147 20 6 0 4.263050 -0.168769 -1.536471 21 6 0 4.614667 -0.331758 -0.191537 22 6 0 3.647440 -0.159435 0.810642 23 1 0 3.936586 -0.276928 1.851342 24 1 0 5.642408 -0.569260 0.087969 25 1 0 5.009182 -0.266217 -2.319796 26 1 0 2.645392 0.309809 -2.908519 27 1 0 0.947583 0.627435 -1.127553 28 1 0 1.222781 1.373421 1.836562 29 1 0 1.464134 -0.282935 2.402232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9861140 0.2479122 0.2376674 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1204.3421962978 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999017 0.042329 -0.012471 0.004123 Ang= 5.08 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.988727 0.149694 -0.000227 -0.003130 Ang= 17.22 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. Inv3: Mode=1 IEnd= 16356675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2202 751. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2329 407. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -783.456720815 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000671541 -0.010706918 0.009458871 2 7 0.034630701 -0.007446265 -0.003077946 3 6 0.025611811 0.000024429 -0.024938345 4 6 -0.027134372 -0.006518598 0.028259295 5 6 0.004014850 0.001755660 -0.004639792 6 6 -0.002838674 -0.000299059 0.000159957 7 6 -0.000167100 0.001942770 -0.000518505 8 6 -0.000418702 -0.001803529 0.004581146 9 6 0.017596648 0.002946644 0.012458627 10 6 -0.026581143 -0.002045791 -0.024136685 11 8 0.014854739 0.002851911 0.011147159 12 1 0.000969706 0.000441375 0.001076033 13 1 0.000164526 -0.000633827 -0.002444586 14 1 -0.001086602 -0.001285017 -0.002562685 15 1 -0.004631796 -0.000550807 -0.000462536 16 8 -0.022696731 -0.005170537 0.001617881 17 6 -0.018388331 0.012874170 -0.016006962 18 6 0.004642901 0.009287372 -0.004056781 19 6 0.000786481 0.000922397 -0.001502851 20 6 0.003456663 -0.002014699 0.006417290 21 6 0.004387764 -0.002486180 0.001827374 22 6 0.000804274 0.005937588 0.005868898 23 1 -0.000086905 -0.001635156 0.001048809 24 1 0.000243824 0.000105531 0.003305881 25 1 -0.001326213 -0.000501738 -0.000025717 26 1 -0.001495101 -0.000948520 -0.002669791 27 1 -0.007987298 0.003906561 -0.007884535 28 1 0.002687084 -0.002444442 -0.000523228 29 1 -0.000684544 0.003494675 0.008223726 ------------------------------------------------------------------- Cartesian Forces: Max 0.034630701 RMS 0.009833287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033410092 RMS 0.006826542 Search for a local minimum. Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 14 11 ITU= 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89774. Iteration 1 RMS(Cart)= 0.22562426 RMS(Int)= 0.01475167 Iteration 2 RMS(Cart)= 0.04398274 RMS(Int)= 0.00052644 Iteration 3 RMS(Cart)= 0.00123347 RMS(Int)= 0.00006969 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00006969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78076 -0.00499 -0.02188 0.00000 -0.02188 2.75888 R2 2.80251 0.03240 0.06735 0.00000 0.06735 2.86986 R3 2.06268 0.00280 0.00468 0.00000 0.00468 2.06736 R4 2.08275 -0.00593 -0.01413 0.00000 -0.01413 2.06862 R5 2.69427 -0.01042 -0.04579 0.00000 -0.04581 2.64846 R6 2.62182 0.00826 0.03916 0.00000 0.03915 2.66097 R7 2.72147 0.02692 0.10572 0.00000 0.10573 2.82720 R8 2.33446 -0.02224 -0.03032 0.00000 -0.03032 2.30414 R9 2.63077 -0.00558 -0.00870 0.00000 -0.00870 2.62207 R10 2.69045 -0.01477 -0.04975 0.00000 -0.04973 2.64072 R11 2.65139 -0.00039 -0.00254 0.00000 -0.00254 2.64884 R12 2.06417 -0.00460 -0.01278 0.00000 -0.01278 2.05139 R13 2.64971 -0.00340 -0.00051 0.00000 -0.00052 2.64920 R14 2.05920 -0.00295 -0.00705 0.00000 -0.00705 2.05215 R15 2.66296 -0.00542 -0.01437 0.00000 -0.01438 2.64859 R16 2.05760 -0.00219 -0.00551 0.00000 -0.00551 2.05209 R17 2.61123 0.00245 0.01257 0.00000 0.01258 2.62380 R18 2.05431 -0.00104 -0.00309 0.00000 -0.00309 2.05122 R19 2.77753 0.01104 0.04261 0.00000 0.04261 2.82014 R20 2.33045 -0.01792 -0.02853 0.00000 -0.02853 2.30193 R21 2.64161 0.00747 0.00412 0.00000 0.00409 2.64570 R22 2.66952 -0.00968 -0.02241 0.00000 -0.02242 2.64710 R23 2.64500 -0.00288 -0.00609 0.00000 -0.00610 2.63890 R24 2.07309 -0.01044 -0.01957 0.00000 -0.01957 2.05352 R25 2.65628 -0.01022 -0.01423 0.00000 -0.01421 2.64206 R26 2.06035 -0.00228 -0.00709 0.00000 -0.00709 2.05326 R27 2.64497 -0.00411 -0.00560 0.00000 -0.00558 2.63940 R28 2.05260 0.00008 0.00110 0.00000 0.00110 2.05370 R29 2.65208 -0.00642 -0.01263 0.00000 -0.01261 2.63947 R30 2.06213 -0.00320 -0.00830 0.00000 -0.00830 2.05383 R31 2.05317 0.00072 0.00201 0.00000 0.00201 2.05519 A1 1.91464 0.03341 0.08226 0.00000 0.08237 1.99701 A2 1.82171 -0.00617 0.02795 0.00000 0.02822 1.84993 A3 1.97321 -0.01807 -0.08680 0.00000 -0.08694 1.88627 A4 1.91647 -0.00434 0.00413 0.00000 0.00448 1.92095 A5 1.95906 -0.00937 -0.03680 0.00000 -0.03697 1.92209 A6 1.87279 0.00403 0.01041 0.00000 0.01036 1.88315 A7 2.06838 0.01600 0.10573 0.00000 0.10573 2.17411 A8 2.27422 -0.01612 -0.12035 0.00000 -0.12035 2.15387 A9 1.93853 0.00008 0.01465 0.00000 0.01464 1.95316 A10 1.86788 -0.00290 -0.01937 0.00000 -0.01936 1.84852 A11 2.19647 -0.00664 -0.01044 0.00000 -0.01044 2.18604 A12 2.21866 0.00956 0.02993 0.00000 0.02993 2.24859 A13 2.30215 -0.00400 -0.02950 0.00000 -0.02952 2.27263 A14 1.87374 0.00276 0.01331 0.00000 0.01335 1.88709 A15 2.10729 0.00125 0.01618 0.00000 0.01617 2.12346 A16 2.06036 -0.00095 -0.01325 0.00000 -0.01325 2.04711 A17 2.11305 -0.00009 0.00568 0.00000 0.00568 2.11873 A18 2.10978 0.00105 0.00757 0.00000 0.00757 2.11734 A19 2.11048 0.00052 0.00314 0.00000 0.00314 2.11362 A20 2.08782 -0.00039 -0.00129 0.00000 -0.00129 2.08653 A21 2.08481 -0.00012 -0.00178 0.00000 -0.00177 2.08303 A22 2.11544 -0.00163 -0.00134 0.00000 -0.00133 2.11411 A23 2.07473 0.00200 0.00841 0.00000 0.00842 2.08315 A24 2.09293 -0.00036 -0.00703 0.00000 -0.00702 2.08591 A25 2.05561 -0.00125 -0.00748 0.00000 -0.00747 2.04813 A26 2.12190 -0.00050 -0.00464 0.00000 -0.00464 2.11726 A27 2.10560 0.00175 0.01217 0.00000 0.01217 2.11778 A28 2.11706 0.00207 0.00287 0.00000 0.00288 2.11994 A29 1.89286 -0.00208 -0.00506 0.00000 -0.00501 1.88785 A30 2.27289 0.00002 0.00251 0.00000 0.00251 2.27540 A31 1.84994 0.00222 -0.00207 0.00000 -0.00203 1.84791 A32 2.15760 0.00502 0.02063 0.00000 0.02066 2.17826 A33 2.27490 -0.00717 -0.01792 0.00000 -0.01789 2.25700 A34 2.07685 0.02403 0.04123 0.00000 0.04139 2.11824 A35 2.12512 -0.01662 -0.03587 0.00000 -0.03573 2.08939 A36 2.08057 -0.00736 -0.00579 0.00000 -0.00577 2.07480 A37 2.09691 0.00330 0.00837 0.00000 0.00844 2.10535 A38 2.07769 0.00346 0.01653 0.00000 0.01672 2.09441 A39 2.10573 -0.00663 -0.02257 0.00000 -0.02238 2.08335 A40 2.10698 -0.00129 -0.01033 0.00000 -0.01037 2.09661 A41 2.06976 0.00286 0.01901 0.00000 0.01904 2.08881 A42 2.10621 -0.00155 -0.00848 0.00000 -0.00845 2.09776 A43 2.08449 -0.00057 0.00310 0.00000 0.00312 2.08760 A44 2.09246 0.00078 0.00595 0.00000 0.00597 2.09842 A45 2.10593 -0.00019 -0.00879 0.00000 -0.00878 2.09715 A46 2.09294 0.00235 0.00322 0.00000 0.00324 2.09618 A47 2.10374 -0.00157 -0.00780 0.00000 -0.00779 2.09595 A48 2.08623 -0.00077 0.00479 0.00000 0.00481 2.09104 A49 2.10424 0.00358 0.00160 0.00000 0.00157 2.10581 A50 2.09910 -0.00339 -0.01053 0.00000 -0.01051 2.08859 A51 2.07980 -0.00019 0.00895 0.00000 0.00897 2.08877 D1 -1.75561 -0.00354 -0.07774 0.00000 -0.07756 -1.83317 D2 1.46170 -0.00299 -0.07930 0.00000 -0.07915 1.38255 D3 0.29691 0.00401 -0.00992 0.00000 -0.01003 0.28688 D4 -2.76896 0.00456 -0.01147 0.00000 -0.01162 -2.78058 D5 2.32641 -0.00385 -0.02444 0.00000 -0.02446 2.30195 D6 -0.73946 -0.00330 -0.02599 0.00000 -0.02605 -0.76551 D7 0.39985 0.00614 0.28234 0.00000 0.28227 0.68213 D8 -2.70281 0.00450 0.20124 0.00000 0.20118 -2.50162 D9 -1.59258 -0.00262 0.19412 0.00000 0.19417 -1.39842 D10 1.58794 -0.00425 0.11302 0.00000 0.11308 1.70102 D11 2.60904 0.00124 0.20167 0.00000 0.20168 2.81072 D12 -0.49362 -0.00039 0.12057 0.00000 0.12059 -0.37303 D13 -3.10453 0.00077 0.00967 0.00000 0.00965 -3.09488 D14 0.01836 0.00186 0.01887 0.00000 0.01887 0.03724 D15 -0.02480 -0.00053 0.00487 0.00000 0.00482 -0.01998 D16 3.09809 0.00057 0.01407 0.00000 0.01405 3.11214 D17 3.12100 -0.00026 -0.02364 0.00000 -0.02364 3.09736 D18 -0.05820 0.00106 0.01731 0.00000 0.01724 -0.04097 D19 0.05071 -0.00036 -0.02916 0.00000 -0.02916 0.02155 D20 -3.12850 0.00096 0.01179 0.00000 0.01172 -3.11678 D21 3.12670 0.00071 0.02762 0.00000 0.02760 -3.12888 D22 -0.01291 0.00115 0.02304 0.00000 0.02302 0.01012 D23 0.00412 -0.00018 0.01854 0.00000 0.01853 0.02264 D24 -3.13549 0.00027 0.01396 0.00000 0.01395 -3.12154 D25 3.12705 0.00095 0.01125 0.00000 0.01125 3.13830 D26 -0.01662 0.00072 0.01473 0.00000 0.01473 -0.00188 D27 -0.01675 0.00046 0.01635 0.00000 0.01636 -0.00039 D28 3.12277 0.00023 0.01984 0.00000 0.01983 -3.14058 D29 -3.12455 -0.00108 -0.01347 0.00000 -0.01350 -3.13805 D30 0.04358 -0.00152 -0.04093 0.00000 -0.04095 0.00263 D31 0.01876 -0.00068 -0.01754 0.00000 -0.01754 0.00121 D32 -3.09630 -0.00112 -0.04500 0.00000 -0.04500 -3.14129 D33 0.00738 -0.00016 -0.00771 0.00000 -0.00772 -0.00034 D34 -3.12028 -0.00059 -0.02403 0.00000 -0.02403 3.13888 D35 -3.13214 0.00008 -0.01119 0.00000 -0.01119 3.13985 D36 0.02338 -0.00035 -0.02750 0.00000 -0.02751 -0.00412 D37 0.00059 0.00003 -0.00030 0.00000 -0.00031 0.00028 D38 -3.12661 -0.00033 -0.02125 0.00000 -0.02125 3.13533 D39 3.12827 0.00046 0.01599 0.00000 0.01597 -3.13894 D40 0.00108 0.00010 -0.00497 0.00000 -0.00496 -0.00389 D41 0.00083 -0.00026 -0.00033 0.00000 -0.00033 0.00050 D42 3.12931 0.00025 0.00774 0.00000 0.00774 3.13706 D43 3.12788 0.00012 0.02076 0.00000 0.02076 -3.13454 D44 -0.02682 0.00063 0.02883 0.00000 0.02884 0.00201 D45 -0.01030 0.00057 0.00905 0.00000 0.00907 -0.00123 D46 3.09832 0.00110 0.04318 0.00000 0.04318 3.14150 D47 -3.13891 0.00008 0.00110 0.00000 0.00112 -3.13778 D48 -0.03029 0.00061 0.03524 0.00000 0.03524 0.00495 D49 -0.05805 0.00111 0.04370 0.00000 0.04370 -0.01435 D50 3.12464 -0.00072 -0.00079 0.00000 -0.00086 3.12378 D51 3.11325 0.00058 0.01297 0.00000 0.01297 3.12622 D52 0.01275 -0.00125 -0.03153 0.00000 -0.03159 -0.01884 D53 -3.12826 -0.00055 -0.05484 0.00000 -0.05470 3.10023 D54 0.09405 -0.00215 -0.14958 0.00000 -0.14934 -0.05529 D55 -0.02459 0.00081 0.02507 0.00000 0.02504 0.00045 D56 -3.08547 -0.00079 -0.06967 0.00000 -0.06960 3.12811 D57 3.11686 0.00180 0.06989 0.00000 0.07012 -3.09621 D58 -0.03507 0.00202 0.08608 0.00000 0.08627 0.05120 D59 0.01428 -0.00052 -0.00999 0.00000 -0.01001 0.00427 D60 -3.13765 -0.00030 0.00620 0.00000 0.00615 -3.13150 D61 0.01815 -0.00041 -0.02458 0.00000 -0.02456 -0.00640 D62 -3.10038 -0.00129 -0.04303 0.00000 -0.04305 3.13976 D63 3.07772 0.00169 0.07114 0.00000 0.07131 -3.13415 D64 -0.04081 0.00081 0.05269 0.00000 0.05282 0.01201 D65 -0.00090 -0.00022 0.00850 0.00000 0.00850 0.00761 D66 -3.11591 -0.00091 -0.02159 0.00000 -0.02159 -3.13750 D67 3.11715 0.00073 0.02738 0.00000 0.02745 -3.13858 D68 0.00214 0.00004 -0.00271 0.00000 -0.00265 -0.00050 D69 -0.00947 0.00052 0.00657 0.00000 0.00655 -0.00292 D70 -3.12572 -0.00044 -0.02536 0.00000 -0.02536 3.13210 D71 3.10533 0.00122 0.03684 0.00000 0.03686 -3.14100 D72 -0.01092 0.00026 0.00491 0.00000 0.00494 -0.00598 D73 0.00278 -0.00022 -0.00586 0.00000 -0.00583 -0.00305 D74 -3.12859 -0.00041 -0.02196 0.00000 -0.02187 3.13272 D75 3.11929 0.00072 0.02582 0.00000 0.02581 -3.13809 D76 -0.01208 0.00052 0.00972 0.00000 0.00977 -0.00231 Item Value Threshold Converged? Maximum Force 0.033410 0.000450 NO RMS Force 0.006827 0.000300 NO Maximum Displacement 1.003815 0.001800 NO RMS Displacement 0.257733 0.001200 NO Predicted change in Energy=-8.529568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097672 0.100161 0.112471 2 7 0 0.060898 0.101029 1.571944 3 6 0 1.157422 0.392067 2.394835 4 6 0 0.676520 0.207628 3.799470 5 6 0 1.343907 0.376150 5.004239 6 6 0 0.620974 0.129130 6.179454 7 6 0 -0.721716 -0.271291 6.133053 8 6 0 -1.386155 -0.438379 4.910349 9 6 0 -0.661591 -0.192297 3.751789 10 6 0 -1.070839 -0.277901 2.319201 11 8 0 -2.142494 -0.604326 1.840833 12 1 0 -2.424469 -0.752328 4.870888 13 1 0 -1.253108 -0.460728 7.060933 14 1 0 1.108171 0.247293 7.142767 15 1 0 2.383238 0.687893 5.036172 16 8 0 2.265520 0.715730 2.002339 17 6 0 -0.569627 1.301944 -0.533109 18 6 0 -0.445627 2.585077 0.013076 19 6 0 -1.024639 3.686818 -0.620147 20 6 0 -1.730398 3.518463 -1.815261 21 6 0 -1.860142 2.241543 -2.366112 22 6 0 -1.284436 1.141091 -1.726999 23 1 0 -1.396782 0.148761 -2.157626 24 1 0 -2.414630 2.100512 -3.290163 25 1 0 -2.178444 4.375251 -2.311484 26 1 0 -0.920273 4.675517 -0.181805 27 1 0 0.094234 2.729029 0.945110 28 1 0 1.156038 0.065949 -0.162358 29 1 0 -0.371085 -0.824691 -0.238537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459937 0.000000 3 C 2.533272 1.401506 0.000000 4 C 3.733709 2.313488 1.496089 0.000000 5 C 5.055558 3.674569 2.616107 1.387542 0.000000 6 C 6.089580 4.641512 3.831482 2.381926 1.401707 7 C 6.087428 4.642717 4.236210 2.762252 2.441352 8 C 5.050881 3.678297 3.672497 2.430228 2.850528 9 C 3.729162 2.315114 2.343419 1.397410 2.431828 10 C 2.525472 1.408123 2.328030 2.340982 3.669906 11 O 2.915798 2.329112 3.491298 3.527375 4.808686 12 H 5.452565 4.217618 4.502268 3.418418 3.935975 13 H 7.100727 5.671964 5.320750 3.848026 3.416846 14 H 7.104071 5.670295 4.750394 3.371280 2.155337 15 H 5.460044 4.211716 2.926909 2.161706 1.085547 16 O 2.941104 2.328831 1.219300 2.452095 3.158495 17 C 1.518664 2.504197 3.519010 4.639143 5.931351 18 C 2.545558 2.976093 3.612733 4.609583 5.743997 19 C 3.828892 4.340684 4.970603 5.876370 6.942928 20 C 4.329293 5.134273 5.986549 6.948388 8.113635 21 C 3.816008 4.876523 5.932358 6.970356 8.250315 22 C 2.525353 3.711425 4.849044 5.937892 7.266559 23 H 2.718289 4.004598 5.225712 6.307856 7.671727 24 H 4.678779 5.810873 6.928026 7.962481 9.268070 25 H 5.415963 6.193920 7.010221 7.928661 9.050943 26 H 4.696455 4.996426 5.413302 6.193733 7.106766 27 H 2.757580 2.701928 2.948468 3.852777 4.855332 28 H 1.094002 2.051430 2.577904 3.993255 5.179309 29 H 1.094664 2.078799 3.278945 4.297518 5.645345 6 7 8 9 10 6 C 0.000000 7 C 1.401894 0.000000 8 C 2.441570 1.401571 0.000000 9 C 2.764390 2.383332 1.388456 0.000000 10 C 4.234319 3.829803 2.615191 1.492353 0.000000 11 O 5.195994 4.533506 3.165678 2.452467 1.218127 12 H 3.429874 2.173436 1.085457 2.161887 2.927200 13 H 2.153397 1.085921 2.154811 3.372296 4.748754 14 H 1.085953 2.153355 3.416943 3.850199 5.318900 15 H 2.173680 3.429858 3.936070 3.419848 4.499482 16 O 4.527353 5.192358 4.808661 3.528890 3.495568 17 C 6.917480 6.850979 5.772926 4.538894 3.298909 18 C 6.722614 6.759377 5.831737 4.662448 3.729041 19 C 7.848552 7.833524 6.909003 5.856036 4.935676 20 C 8.996222 8.863147 7.810822 6.775259 5.651653 21 C 9.145760 8.935667 7.768753 6.692444 5.377988 22 C 8.195527 8.005741 6.823449 5.673004 4.293122 23 H 8.577800 8.328716 7.092328 5.964731 4.508910 24 H 10.137795 9.863488 8.645931 7.610466 6.239198 25 H 9.897592 9.747954 8.715138 7.741228 6.657467 26 H 7.969360 8.024198 7.231805 6.263839 5.551041 27 H 5.868159 6.048342 5.286506 4.121027 3.505303 28 H 6.364657 6.578137 5.696441 4.323310 3.351917 29 H 6.563884 6.405182 5.262189 4.050558 2.707519 11 12 13 14 15 11 O 0.000000 12 H 3.046744 0.000000 13 H 5.297270 2.500682 0.000000 14 H 6.277148 4.317432 2.466501 0.000000 15 H 5.688785 5.021514 4.317638 2.501534 0.000000 16 O 4.604261 5.690322 6.273290 5.289886 3.036243 17 C 3.426861 6.071545 7.825831 7.927570 6.333511 18 C 4.048746 6.217107 7.720183 7.662377 6.069042 19 C 5.071483 7.198403 8.732315 8.754544 7.252663 20 C 5.525779 7.964044 9.739024 9.950091 8.477987 21 C 5.086951 7.852127 9.825473 10.159069 8.672595 22 C 4.063516 6.958220 8.932779 9.230178 7.706990 23 H 4.136533 7.160176 9.239802 9.632332 8.144320 24 H 5.806662 8.645319 10.726335 11.166493 9.713026 25 H 6.483766 8.828311 10.587027 10.827038 9.401787 26 H 5.784603 7.566625 8.885327 8.796198 7.351300 27 H 4.112971 5.820262 7.028027 6.752632 5.112979 28 H 3.916931 6.230824 7.632646 7.307532 5.377503 29 H 2.740480 5.507073 7.361569 7.604012 6.139769 16 17 18 19 20 16 O 0.000000 17 C 3.848402 0.000000 18 C 3.847329 1.400045 0.000000 19 C 5.150722 2.429452 1.396445 0.000000 20 C 6.196511 2.811453 2.421707 1.398119 0.000000 21 C 6.199399 2.430674 2.789158 2.415632 1.396709 22 C 5.166341 1.400785 2.411754 2.788071 2.420448 23 H 5.571285 2.157098 3.398865 3.875587 3.403440 24 H 7.199444 3.412198 3.875972 3.402561 2.157335 25 H 7.193746 3.898222 3.407486 2.160053 1.086769 26 H 5.531696 3.409892 2.152488 1.086537 2.159458 27 H 3.144135 2.159263 1.086674 2.149248 3.401785 28 H 2.517752 2.154775 2.990337 4.251542 4.794107 29 H 3.787626 2.156099 3.419851 4.574545 4.816303 21 22 23 24 25 21 C 0.000000 22 C 1.396745 0.000000 23 H 2.153579 1.087557 0.000000 24 H 1.086838 2.154369 2.475477 0.000000 25 H 2.158011 3.405975 4.300917 2.487576 0.000000 26 H 3.402761 3.874585 4.962102 4.304143 2.491724 27 H 3.875748 3.400360 4.302079 4.962557 4.298898 28 H 4.322856 3.091916 3.241118 5.164521 5.857269 29 H 4.018165 2.629453 2.383813 4.695243 5.882436 26 27 28 29 26 H 0.000000 27 H 2.467383 0.000000 28 H 5.055646 3.073419 0.000000 29 H 5.527849 3.774449 1.769505 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215691 0.281639 1.429463 2 7 0 -0.117343 0.156801 0.847353 3 6 0 -0.986801 1.230899 0.613741 4 6 0 -2.246635 0.629329 0.075954 5 6 0 -3.425329 1.236099 -0.333661 6 6 0 -4.448791 0.401025 -0.802659 7 6 0 -4.282167 -0.989992 -0.853801 8 6 0 -3.087081 -1.592384 -0.437511 9 6 0 -2.079558 -0.757168 0.026302 10 6 0 -0.713415 -1.079615 0.533057 11 8 0 -0.177420 -2.164811 0.670511 12 1 0 -2.956423 -2.669398 -0.471934 13 1 0 -5.095986 -1.610642 -1.216729 14 1 0 -5.387907 0.836994 -1.130204 15 1 0 -3.550031 2.313733 -0.294070 16 8 0 -0.730977 2.403267 0.830071 17 6 0 2.352230 0.134714 0.432951 18 6 0 2.267868 0.679205 -0.854115 19 6 0 3.341424 0.577552 -1.741359 20 6 0 4.518789 -0.065464 -1.347558 21 6 0 4.610693 -0.612766 -0.065837 22 6 0 3.532816 -0.514092 0.816965 23 1 0 3.608821 -0.949975 1.810448 24 1 0 5.519000 -1.122050 0.245331 25 1 0 5.356701 -0.142203 -2.035369 26 1 0 3.258639 1.004220 -2.737183 27 1 0 1.356086 1.175437 -1.175468 28 1 0 1.250004 1.271227 1.894626 29 1 0 1.311271 -0.466491 2.222845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0087594 0.2368655 0.2234013 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1193.0220419736 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000163 -0.001275 0.000237 Ang= 0.15 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999037 -0.042253 0.011215 -0.003807 Ang= -5.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17208075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 2362 342. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2379 391. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -783.468479380 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000265931 -0.000336121 0.000535915 2 7 -0.002991356 -0.001507930 0.000103091 3 6 0.001926133 -0.001012628 0.002285832 4 6 0.000574782 0.000815264 -0.002759272 5 6 -0.000302177 0.000065231 -0.000331412 6 6 -0.000842957 -0.000406645 0.000334900 7 6 0.000896242 -0.000170748 0.000399701 8 6 0.000468387 -0.000293829 -0.000889433 9 6 -0.000511098 0.000109878 -0.000309999 10 6 0.000267114 0.001066469 -0.000449692 11 8 0.001755996 0.000158242 0.000510394 12 1 0.000006447 0.000158683 -0.000152263 13 1 -0.000005663 0.000292468 -0.000060804 14 1 -0.000073861 0.000076154 -0.000117898 15 1 -0.000107691 -0.000097635 -0.000232366 16 8 -0.001782082 0.000193379 0.000022674 17 6 -0.001058746 0.000535582 -0.000290245 18 6 -0.000606585 0.001094387 0.000484515 19 6 -0.000028452 -0.000841322 -0.001057250 20 6 0.000154684 0.000212084 0.000452259 21 6 0.000378451 0.000312366 0.000054793 22 6 -0.000131174 -0.000055413 0.000585058 23 1 0.000163001 -0.000082809 0.000086577 24 1 0.000106988 -0.000155040 0.000115467 25 1 -0.000040061 -0.000092111 0.000219382 26 1 -0.000115457 0.000068823 0.000023513 27 1 0.000552374 -0.000204884 -0.000345643 28 1 0.000678968 -0.000531468 0.000431723 29 1 0.000401864 0.000629570 0.000350482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991356 RMS 0.000761113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002723267 RMS 0.000483323 Search for a local minimum. Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 15 ITU= 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00380 0.00090 0.00823 0.01405 0.02000 Eigenvalues --- 0.02108 0.02292 0.02552 0.02613 0.02626 Eigenvalues --- 0.02633 0.02657 0.02700 0.02732 0.02761 Eigenvalues --- 0.02779 0.02787 0.02795 0.02806 0.02838 Eigenvalues --- 0.02907 0.02948 0.02974 0.03149 0.04727 Eigenvalues --- 0.06374 0.10095 0.13172 0.14210 0.15915 Eigenvalues --- 0.15966 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16027 0.16037 0.18616 0.20526 0.22009 Eigenvalues --- 0.22023 0.22450 0.22795 0.23565 0.24579 Eigenvalues --- 0.24668 0.24894 0.25523 0.26073 0.27085 Eigenvalues --- 0.30114 0.31178 0.31233 0.31340 0.31655 Eigenvalues --- 0.31800 0.32113 0.32475 0.32993 0.33097 Eigenvalues --- 0.34286 0.34420 0.38228 0.41348 0.42237 Eigenvalues --- 0.44176 0.47805 0.48500 0.50038 0.50372 Eigenvalues --- 0.51017 0.51887 0.52637 0.53851 0.54935 Eigenvalues --- 0.55770 0.57186 0.57479 0.58980 0.93800 Eigenvalues --- 1.05880 RFO step: Lambda=-4.66105581D-03 EMin=-3.80415261D-03 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.18630579 RMS(Int)= 0.02159441 Iteration 2 RMS(Cart)= 0.08174309 RMS(Int)= 0.00216077 Iteration 3 RMS(Cart)= 0.00331739 RMS(Int)= 0.00111508 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00111508 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75888 -0.00163 0.00000 -0.01753 -0.01753 2.74135 R2 2.86986 0.00076 -0.00000 0.05323 0.05322 2.92308 R3 2.06736 0.00056 -0.00000 0.00349 0.00349 2.07085 R4 2.06862 -0.00082 0.00000 -0.02475 -0.02475 2.04387 R5 2.64846 0.00007 0.00000 0.03257 0.03298 2.68144 R6 2.66097 -0.00248 -0.00000 -0.09843 -0.09816 2.56281 R7 2.82720 -0.00272 -0.00000 -0.10554 -0.10552 2.72168 R8 2.30414 -0.00158 0.00000 -0.02538 -0.02538 2.27876 R9 2.62207 -0.00051 0.00000 -0.01329 -0.01335 2.60873 R10 2.64072 -0.00024 0.00000 0.00021 -0.00022 2.64050 R11 2.64884 0.00031 0.00000 0.01448 0.01447 2.66331 R12 2.05139 -0.00014 0.00000 -0.00317 -0.00317 2.04822 R13 2.64920 -0.00084 0.00000 -0.03145 -0.03141 2.61779 R14 2.05215 -0.00013 0.00000 -0.00429 -0.00429 2.04786 R15 2.64859 0.00026 0.00000 0.01686 0.01692 2.66550 R16 2.05209 -0.00010 0.00000 -0.00340 -0.00340 2.04870 R17 2.62380 -0.00089 -0.00000 -0.03412 -0.03411 2.58969 R18 2.05122 -0.00005 0.00000 -0.00077 -0.00077 2.05044 R19 2.82014 -0.00141 -0.00000 -0.04167 -0.04197 2.77817 R20 2.30193 -0.00179 0.00000 -0.01697 -0.01697 2.28496 R21 2.64570 0.00034 -0.00000 0.00722 0.00768 2.65338 R22 2.64710 -0.00082 0.00000 -0.01536 -0.01521 2.63189 R23 2.63890 -0.00029 0.00000 -0.00579 -0.00549 2.63340 R24 2.05352 -0.00005 0.00000 -0.00401 -0.00401 2.04951 R25 2.64206 -0.00081 0.00000 -0.02811 -0.02826 2.61380 R26 2.05326 0.00006 0.00000 0.00496 0.00496 2.05822 R27 2.63940 -0.00022 0.00000 -0.00193 -0.00239 2.63701 R28 2.05370 -0.00016 -0.00000 -0.00586 -0.00586 2.04783 R29 2.63947 -0.00020 0.00000 -0.00958 -0.00988 2.62958 R30 2.05383 -0.00013 0.00000 -0.00334 -0.00334 2.05049 R31 2.05519 0.00002 -0.00000 -0.00207 -0.00207 2.05311 A1 1.99701 -0.00028 -0.00000 0.00278 -0.00015 1.99686 A2 1.84993 -0.00023 -0.00000 0.04583 0.04376 1.89368 A3 1.88627 -0.00021 0.00000 -0.09729 -0.09874 1.78753 A4 1.92095 0.00076 -0.00000 0.07011 0.06822 1.98917 A5 1.92209 0.00006 0.00000 -0.02603 -0.02854 1.89355 A6 1.88315 -0.00012 -0.00000 0.00522 0.00657 1.88972 A7 2.17411 -0.00088 -0.00000 -0.05542 -0.05832 2.11579 A8 2.15387 0.00039 0.00001 0.04531 0.04181 2.19568 A9 1.95316 0.00050 -0.00000 0.01831 0.01646 1.96962 A10 1.84852 -0.00044 0.00000 -0.01964 -0.01959 1.82893 A11 2.18604 -0.00039 0.00000 -0.04578 -0.04669 2.13935 A12 2.24859 0.00083 -0.00000 0.06602 0.06494 2.31353 A13 2.27263 0.00008 0.00000 0.01200 0.01193 2.28456 A14 1.88709 0.00021 -0.00000 0.01154 0.01139 1.89848 A15 2.12346 -0.00029 -0.00000 -0.02348 -0.02357 2.09990 A16 2.04711 0.00017 0.00000 0.01703 0.01702 2.06412 A17 2.11873 -0.00032 -0.00000 -0.03054 -0.03054 2.08820 A18 2.11734 0.00015 -0.00000 0.01351 0.01351 2.13085 A19 2.11362 -0.00006 -0.00000 -0.00422 -0.00414 2.10948 A20 2.08653 0.00002 0.00000 -0.00319 -0.00325 2.08328 A21 2.08303 0.00004 0.00000 0.00743 0.00737 2.09040 A22 2.11411 -0.00016 0.00000 -0.01025 -0.01036 2.10375 A23 2.08315 0.00005 -0.00000 0.00577 0.00542 2.08857 A24 2.08591 0.00011 0.00000 0.00471 0.00438 2.09030 A25 2.04813 0.00009 0.00000 0.00797 0.00773 2.05587 A26 2.11726 0.00012 0.00000 0.01317 0.01272 2.12999 A27 2.11778 -0.00021 -0.00000 -0.02092 -0.02130 2.09648 A28 2.11994 0.00025 -0.00000 0.01296 0.01314 2.13307 A29 1.88785 -0.00011 0.00000 -0.00472 -0.00520 1.88265 A30 2.27540 -0.00014 -0.00000 -0.00823 -0.00808 2.26732 A31 1.84791 -0.00016 0.00000 -0.00386 -0.00433 1.84359 A32 2.17826 -0.00015 -0.00000 0.00703 0.00591 2.18417 A33 2.25700 0.00031 0.00000 -0.00340 -0.00423 2.25277 A34 2.11824 0.00077 -0.00000 0.04802 0.04627 2.16451 A35 2.08939 -0.00081 0.00000 -0.05078 -0.05232 2.03707 A36 2.07480 0.00004 0.00000 0.00616 0.00561 2.08041 A37 2.10535 -0.00031 -0.00000 -0.02677 -0.02773 2.07762 A38 2.09441 -0.00014 -0.00000 -0.02523 -0.02724 2.06717 A39 2.08335 0.00046 0.00000 0.05333 0.05099 2.13434 A40 2.09661 0.00031 0.00000 0.02522 0.02527 2.12188 A41 2.08881 -0.00008 -0.00000 -0.00477 -0.00499 2.08381 A42 2.09776 -0.00023 0.00000 -0.02033 -0.02052 2.07724 A43 2.08760 -0.00011 -0.00000 -0.00362 -0.00427 2.08333 A44 2.09842 -0.00004 -0.00000 -0.00672 -0.00645 2.09198 A45 2.09715 0.00015 0.00000 0.01039 0.01065 2.10780 A46 2.09618 0.00006 -0.00000 -0.00916 -0.00985 2.08633 A47 2.09595 0.00015 0.00000 0.01830 0.01863 2.11458 A48 2.09104 -0.00021 -0.00000 -0.00917 -0.00884 2.08220 A49 2.10581 0.00002 -0.00000 0.00856 0.00846 2.11427 A50 2.08859 -0.00020 0.00000 -0.03679 -0.03678 2.05181 A51 2.08877 0.00018 -0.00000 0.02830 0.02830 2.11708 D1 -1.83317 -0.00022 0.00000 0.19994 0.19989 -1.63328 D2 1.38255 -0.00033 0.00000 0.04990 0.05127 1.43382 D3 0.28688 0.00041 0.00000 0.32229 0.32237 0.60924 D4 -2.78058 0.00030 0.00000 0.17226 0.17374 -2.60684 D5 2.30195 0.00006 0.00000 0.30513 0.30298 2.60494 D6 -0.76551 -0.00005 0.00000 0.15509 0.15436 -0.61114 D7 0.68213 0.00045 -0.00001 0.25877 0.25918 0.94131 D8 -2.50162 0.00041 -0.00001 0.35398 0.35435 -2.14727 D9 -1.39842 0.00038 -0.00001 0.14711 0.14633 -1.25209 D10 1.70102 0.00033 -0.00000 0.24233 0.24150 1.94252 D11 2.81072 0.00002 -0.00001 0.11336 0.11378 2.92450 D12 -0.37303 -0.00002 -0.00001 0.20858 0.20895 -0.16408 D13 -3.09488 -0.00017 -0.00000 -0.07784 -0.07285 3.11545 D14 0.03724 0.00024 -0.00000 -0.01437 -0.01336 0.02387 D15 -0.01998 -0.00007 -0.00000 0.05859 0.05938 0.03940 D16 3.11214 0.00034 -0.00000 0.12206 0.11887 -3.05218 D17 3.09736 0.00003 0.00000 0.05578 0.05985 -3.12597 D18 -0.04097 0.00024 -0.00000 0.12521 0.12892 0.08795 D19 0.02155 -0.00002 0.00000 -0.07430 -0.07505 -0.05349 D20 -3.11678 0.00020 -0.00000 -0.00487 -0.00598 -3.12276 D21 -3.12888 0.00007 -0.00000 -0.04483 -0.04455 3.10975 D22 0.01012 0.00013 -0.00000 -0.01816 -0.01736 -0.00725 D23 0.02264 -0.00035 -0.00000 -0.11052 -0.11171 -0.08906 D24 -3.12154 -0.00029 -0.00000 -0.08385 -0.08452 3.07712 D25 3.13830 0.00012 -0.00000 0.03506 0.03509 -3.10979 D26 -0.00188 0.00006 -0.00000 0.02901 0.02903 0.02715 D27 -0.00039 0.00005 -0.00000 0.00522 0.00522 0.00483 D28 -3.14058 -0.00000 -0.00000 -0.00083 -0.00084 -3.14142 D29 -3.13805 -0.00015 0.00000 -0.04410 -0.04383 3.10130 D30 0.00263 -0.00015 0.00000 -0.02637 -0.02642 -0.02379 D31 0.00121 -0.00010 0.00000 -0.02011 -0.01997 -0.01876 D32 -3.14129 -0.00009 0.00000 -0.00238 -0.00256 3.13934 D33 -0.00034 0.00001 0.00000 0.00652 0.00629 0.00595 D34 3.13888 0.00006 0.00000 0.01620 0.01612 -3.12819 D35 3.13985 0.00006 0.00000 0.01253 0.01247 -3.13087 D36 -0.00412 0.00012 0.00000 0.02222 0.02230 0.01818 D37 0.00028 -0.00002 0.00000 -0.00397 -0.00390 -0.00362 D38 3.13533 0.00016 0.00000 0.03881 0.03914 -3.10871 D39 -3.13894 -0.00008 -0.00000 -0.01362 -0.01376 3.13049 D40 -0.00389 0.00010 0.00000 0.02916 0.02929 0.02540 D41 0.00050 -0.00002 0.00000 -0.01021 -0.01002 -0.00952 D42 3.13706 0.00014 -0.00000 0.03855 0.03931 -3.10682 D43 -3.13454 -0.00020 -0.00000 -0.05306 -0.05311 3.09554 D44 0.00201 -0.00004 -0.00000 -0.00429 -0.00378 -0.00176 D45 -0.00123 0.00008 -0.00000 0.02198 0.02195 0.02072 D46 3.14150 0.00007 -0.00000 -0.00014 0.00033 -3.14135 D47 -3.13778 -0.00008 -0.00000 -0.02691 -0.02650 3.11890 D48 0.00495 -0.00009 -0.00000 -0.04903 -0.04811 -0.04317 D49 -0.01435 0.00010 -0.00000 0.06045 0.06110 0.04675 D50 3.12378 -0.00012 0.00000 -0.01321 -0.01163 3.11215 D51 3.12622 0.00011 -0.00000 0.08031 0.08033 -3.07664 D52 -0.01884 -0.00012 0.00000 0.00665 0.00760 -0.01124 D53 3.10023 -0.00004 0.00000 0.14262 0.14577 -3.03718 D54 -0.05529 0.00025 0.00001 0.25425 0.25421 0.19892 D55 0.00045 0.00002 -0.00000 0.04954 0.04971 0.05016 D56 3.12811 0.00032 0.00000 0.16117 0.15815 -2.99692 D57 -3.09621 0.00001 -0.00000 -0.14675 -0.14516 3.04182 D58 0.05120 -0.00004 -0.00000 -0.16178 -0.16003 -0.10883 D59 0.00427 -0.00002 0.00000 -0.05285 -0.05372 -0.04945 D60 -3.13150 -0.00006 -0.00000 -0.06788 -0.06859 3.08310 D61 -0.00640 0.00005 0.00000 0.00876 0.00936 0.00296 D62 3.13976 -0.00000 0.00000 -0.02012 -0.01977 3.11999 D63 -3.13415 -0.00024 -0.00000 -0.10155 -0.10280 3.04623 D64 0.01201 -0.00029 -0.00000 -0.13043 -0.13194 -0.11992 D65 0.00761 -0.00014 -0.00000 -0.06435 -0.06508 -0.05747 D66 -3.13750 -0.00010 0.00000 -0.04798 -0.04842 3.09726 D67 -3.13858 -0.00008 -0.00000 -0.03528 -0.03601 3.10859 D68 -0.00050 -0.00004 0.00000 -0.01891 -0.01936 -0.01986 D69 -0.00292 0.00014 -0.00000 0.06120 0.06098 0.05807 D70 3.13210 0.00006 0.00000 0.05433 0.05458 -3.09650 D71 -3.14100 0.00011 -0.00000 0.04489 0.04421 -3.09679 D72 -0.00598 0.00003 -0.00000 0.03801 0.03781 0.03183 D73 -0.00305 -0.00007 0.00000 -0.00230 -0.00190 -0.00495 D74 3.13272 -0.00002 0.00000 0.01252 0.01331 -3.13715 D75 -3.13809 0.00001 -0.00000 0.00445 0.00428 -3.13381 D76 -0.00231 0.00006 -0.00000 0.01927 0.01949 0.01717 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 1.307945 0.001800 NO RMS Displacement 0.251872 0.001200 NO Predicted change in Energy=-4.016606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197606 0.067945 0.114738 2 7 0 0.073939 0.011525 1.559016 3 6 0 1.112911 0.478587 2.405084 4 6 0 0.610472 0.291701 3.741854 5 6 0 1.194250 0.534734 4.968989 6 6 0 0.464050 0.213397 6.130823 7 6 0 -0.803504 -0.338581 6.043577 8 6 0 -1.392100 -0.586724 4.785977 9 6 0 -0.673896 -0.253541 3.667415 10 6 0 -1.023153 -0.392752 2.246163 11 8 0 -2.027717 -0.846400 1.749081 12 1 0 -2.395349 -0.988534 4.689198 13 1 0 -1.360262 -0.549870 6.949502 14 1 0 0.900244 0.408407 7.103485 15 1 0 2.190994 0.958105 5.014063 16 8 0 2.130561 0.963336 1.976684 17 6 0 -0.404621 1.338864 -0.529287 18 6 0 -0.067294 2.647629 -0.148677 19 6 0 -0.764003 3.716100 -0.709849 20 6 0 -1.779307 3.516558 -1.627715 21 6 0 -2.070389 2.220478 -2.055169 22 6 0 -1.383490 1.144763 -1.500805 23 1 0 -1.584237 0.124375 -1.815295 24 1 0 -2.832441 2.034447 -2.804869 25 1 0 -2.330482 4.365138 -2.015595 26 1 0 -0.520901 4.732661 -0.403614 27 1 0 0.786369 2.791755 0.504575 28 1 0 1.245060 -0.112702 -0.151887 29 1 0 -0.385171 -0.786307 -0.202143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450660 0.000000 3 C 2.500419 1.418958 0.000000 4 C 3.657388 2.265203 1.440251 0.000000 5 C 4.977443 3.627225 2.565808 1.380479 0.000000 6 C 6.023739 4.592860 3.791105 2.394733 1.409365 7 C 6.026492 4.582987 4.192736 2.773898 2.430728 8 C 4.977573 3.594503 3.616437 2.423245 2.824954 9 C 3.672109 2.252746 2.306983 1.397294 2.409448 10 C 2.499093 1.356179 2.312414 2.318253 3.631926 11 O 2.908464 2.277964 3.471236 3.496635 4.759875 12 H 5.363324 4.110419 4.435934 3.401679 3.909456 13 H 7.037232 5.606196 5.275039 3.857595 3.409447 14 H 7.032225 5.619736 4.703734 3.376115 2.158349 15 H 5.363708 4.161164 2.863385 2.135571 1.083870 16 O 2.829290 2.304362 1.205869 2.424374 3.164533 17 C 1.546829 2.520289 3.413725 4.513270 5.782218 18 C 2.606593 3.144075 3.552369 4.598477 5.678585 19 C 3.861822 4.424226 4.868995 5.782157 6.797429 20 C 4.340191 5.086751 5.818734 6.703955 7.826226 21 C 3.806008 4.747626 5.749909 6.671782 7.927067 22 C 2.503873 3.573630 4.683138 5.673540 6.991073 23 H 2.627389 3.761417 5.021123 5.977177 7.342676 24 H 4.644611 5.619853 6.717895 7.599367 8.882355 25 H 5.421754 6.124788 6.819431 7.641355 8.710920 26 H 4.748106 5.147318 5.353062 6.179565 7.030590 27 H 2.813851 3.057627 3.011531 4.094043 5.019114 28 H 1.095848 2.077052 2.627772 3.965786 5.161891 29 H 1.081568 1.987209 3.262184 4.208149 5.565997 6 7 8 9 10 6 C 0.000000 7 C 1.385274 0.000000 8 C 2.427776 1.410524 0.000000 9 C 2.753422 2.381213 1.370405 0.000000 10 C 4.203543 3.804147 2.573792 1.470142 0.000000 11 O 5.150897 4.494360 3.113548 2.421636 1.209147 12 H 3.420392 2.188779 1.085047 2.132523 2.864664 13 H 2.140310 1.084123 2.164073 3.366155 4.718021 14 H 1.083681 2.141063 3.408220 3.837013 5.285346 15 H 2.187254 3.421741 3.908591 3.389564 4.451610 16 O 4.538341 5.181056 4.764867 3.493471 3.443473 17 C 6.810164 6.795253 5.738905 4.496729 3.329294 18 C 6.755734 6.914005 6.047062 4.831906 3.986582 19 C 7.782791 7.877230 7.008060 5.909874 5.068316 20 C 8.725734 8.640776 7.623798 6.593480 5.555304 21 C 8.801263 8.587402 7.425749 6.388970 5.140733 22 C 7.907123 7.710667 6.520870 5.400858 4.066148 23 H 8.206351 7.911115 6.642241 5.570606 4.132514 24 H 9.696889 9.383114 8.158802 7.196156 5.888780 25 H 9.560883 9.455521 8.465393 7.508201 6.519908 26 H 8.005794 8.207535 7.482426 6.438858 5.791669 27 H 6.197297 6.557991 5.872841 4.627069 4.055686 28 H 6.339461 6.529273 5.617990 4.276598 3.312682 29 H 6.467383 6.275705 5.092650 3.916718 2.560490 11 12 13 14 15 11 O 0.000000 12 H 2.966420 0.000000 13 H 5.251457 2.524441 0.000000 14 H 6.230340 4.317541 2.460060 0.000000 15 H 5.631507 4.992944 4.316403 2.516721 0.000000 16 O 4.540730 5.625957 6.261354 5.301482 3.037985 17 C 3.549758 6.050815 7.772570 7.799206 6.132775 18 C 4.433168 6.484332 7.891762 7.651412 5.882878 19 C 5.334764 7.344697 8.787472 8.646313 7.007262 20 C 5.522667 7.783235 9.501583 9.647510 8.149981 21 C 4.886704 7.475951 9.447921 9.797408 8.350271 22 C 3.865425 6.625024 8.618584 8.932606 7.433390 23 H 3.720733 6.648676 8.793545 9.262718 7.847777 24 H 5.448423 8.092620 10.197732 10.712255 9.355699 25 H 6.436192 8.580225 10.269936 10.452317 9.025947 26 H 6.166888 7.885579 9.092742 8.779257 7.138128 27 H 4.764877 6.474951 7.570441 7.017046 5.066630 28 H 3.855264 6.120111 7.576842 7.282229 5.359894 29 H 2.551243 5.292157 7.221685 7.513443 6.073583 16 17 18 19 20 16 O 0.000000 17 C 3.584419 0.000000 18 C 3.490640 1.404107 0.000000 19 C 4.813904 2.411018 1.393538 0.000000 20 C 5.898958 2.799760 2.423547 1.383162 0.000000 21 C 5.956864 2.424943 2.798135 2.398628 1.395446 22 C 4.947160 1.392734 2.412307 2.760643 2.407943 23 H 5.374261 2.126099 3.383126 3.846464 3.402961 24 H 6.974375 3.399473 3.882960 3.390502 2.165972 25 H 6.885597 3.882832 3.399594 2.140112 1.083666 26 H 5.186895 3.398113 2.148979 1.089162 2.135630 27 H 2.705009 2.144346 1.084551 2.175521 3.413897 28 H 2.544167 2.229556 3.056421 4.359745 4.949383 29 H 3.759980 2.150292 3.449032 4.546752 4.742417 21 22 23 24 25 21 C 0.000000 22 C 1.391516 0.000000 23 H 2.165071 1.086460 0.000000 24 H 1.085071 2.142797 2.487095 0.000000 25 H 2.160736 3.395971 4.310577 2.511382 0.000000 26 H 3.382250 3.849792 4.935568 4.288310 2.451150 27 H 3.878107 3.382664 4.256346 4.962027 4.305990 28 H 4.478663 3.210930 3.290600 5.317384 6.025691 29 H 3.913365 2.532231 2.206662 4.551918 5.797433 26 27 28 29 26 H 0.000000 27 H 2.510155 0.000000 28 H 5.163286 3.012841 0.000000 29 H 5.524312 3.830730 1.764631 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172880 0.012220 1.528894 2 7 0 -0.149730 -0.058862 0.937231 3 6 0 -0.938721 1.106714 0.757323 4 6 0 -2.143571 0.640459 0.120719 5 6 0 -3.282960 1.318317 -0.264019 6 6 0 -4.336038 0.580179 -0.840635 7 6 0 -4.233259 -0.790822 -1.010278 8 6 0 -3.066941 -1.476800 -0.611892 9 6 0 -2.047176 -0.740732 -0.067565 10 6 0 -0.733457 -1.173306 0.430772 11 8 0 -0.265551 -2.287214 0.478808 12 1 0 -2.947568 -2.544735 -0.762204 13 1 0 -5.042464 -1.335045 -1.483914 14 1 0 -5.233665 1.096171 -1.160607 15 1 0 -3.346049 2.389764 -0.113034 16 8 0 -0.549376 2.207288 1.059430 17 6 0 2.325293 0.139228 0.504935 18 6 0 2.388067 1.129835 -0.488179 19 6 0 3.408237 1.073900 -1.435846 20 6 0 4.355093 0.065728 -1.422024 21 6 0 4.331749 -0.880978 -0.397098 22 6 0 3.316926 -0.837484 0.553985 23 1 0 3.273384 -1.557688 1.366268 24 1 0 5.085104 -1.659393 -0.334605 25 1 0 5.111952 0.025681 -2.196552 26 1 0 3.450577 1.827731 -2.220843 27 1 0 1.692064 1.959864 -0.434493 28 1 0 1.169497 0.795912 2.294857 29 1 0 1.257947 -0.945572 2.024057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9665911 0.2497913 0.2318903 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1204.2374603858 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.60D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996094 -0.087703 0.002038 0.010037 Ang= -10.13 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. Inv3: Mode=1 IEnd= 16468947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2308 385. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2318. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1834 208. Error on total polarization charges = 0.00880 SCF Done: E(RB3LYP) = -783.458741628 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0089 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.007846773 0.005581973 -0.005064931 2 7 0.036324073 0.020889999 -0.013892432 3 6 -0.019109110 -0.000542466 -0.023612942 4 6 -0.004530584 -0.004585217 0.031120960 5 6 0.003644953 0.000522786 0.004559351 6 6 0.010665860 0.005116099 -0.003374503 7 6 -0.009897237 -0.002286390 -0.004889795 8 6 -0.006551011 0.001135529 0.010422289 9 6 0.002825373 0.001985440 0.004241270 10 6 -0.003551562 -0.011131233 0.007018812 11 8 -0.023275348 -0.006528754 -0.008329531 12 1 -0.000143050 -0.001384357 0.001893467 13 1 -0.000303799 -0.001825601 0.000714349 14 1 0.000758561 0.000117028 0.001194217 15 1 0.001260170 0.000517382 0.003036671 16 8 0.022153457 0.006650972 -0.000811592 17 6 0.005549856 -0.010281271 0.008743919 18 6 0.003931038 -0.011267668 -0.006220921 19 6 0.009034753 0.010633764 0.011852094 20 6 -0.006510159 -0.004052614 -0.007199961 21 6 -0.002117162 -0.000287483 -0.002167384 22 6 -0.000699972 -0.003251509 -0.001261510 23 1 -0.004505096 0.000656578 -0.001457019 24 1 -0.001324101 0.001327191 -0.000684110 25 1 -0.000777132 0.001063776 -0.001909626 26 1 0.001067385 -0.001150104 -0.000310011 27 1 -0.002917603 0.003820035 0.004833055 28 1 -0.001307478 0.003851042 0.002228865 29 1 -0.001848301 -0.005294923 -0.010673051 ------------------------------------------------------------------- Cartesian Forces: Max 0.036324073 RMS 0.008972165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032506690 RMS 0.005889571 Search for a local minimum. Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 16 15 DE= 9.74D-03 DEPred=-4.02D-03 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.01D+00 DXMaxT set to 2.65D-01 ITU= -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00549 0.01197 0.01955 0.02033 Eigenvalues --- 0.02298 0.02467 0.02602 0.02615 0.02626 Eigenvalues --- 0.02636 0.02663 0.02707 0.02738 0.02768 Eigenvalues --- 0.02780 0.02788 0.02802 0.02819 0.02859 Eigenvalues --- 0.02932 0.02950 0.02988 0.03188 0.04918 Eigenvalues --- 0.06583 0.10392 0.13768 0.15735 0.15944 Eigenvalues --- 0.15969 0.15983 0.15995 0.16003 0.16015 Eigenvalues --- 0.16031 0.16053 0.20005 0.21749 0.22007 Eigenvalues --- 0.22019 0.22628 0.23394 0.23674 0.24581 Eigenvalues --- 0.24777 0.24908 0.25528 0.26601 0.27341 Eigenvalues --- 0.30907 0.31188 0.31284 0.31655 0.31800 Eigenvalues --- 0.32048 0.32264 0.32499 0.32992 0.33099 Eigenvalues --- 0.34320 0.34930 0.41080 0.41895 0.42934 Eigenvalues --- 0.44130 0.48051 0.48439 0.49933 0.50953 Eigenvalues --- 0.51618 0.52497 0.53676 0.54843 0.55476 Eigenvalues --- 0.56482 0.57235 0.57935 0.58961 0.97847 Eigenvalues --- 1.07178 RFO step: Lambda=-3.72928758D-04 EMin= 8.89270468D-04 Quartic linear search produced a step of -0.90236. Iteration 1 RMS(Cart)= 0.12835625 RMS(Int)= 0.01292680 Iteration 2 RMS(Cart)= 0.02595803 RMS(Int)= 0.00031558 Iteration 3 RMS(Cart)= 0.00051773 RMS(Int)= 0.00017899 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74135 0.00804 0.01582 0.00228 0.01810 2.75945 R2 2.92308 -0.01255 -0.04803 -0.00219 -0.05021 2.87287 R3 2.07085 -0.00243 -0.00315 0.00041 -0.00274 2.06811 R4 2.04387 0.00831 0.02233 -0.00101 0.02133 2.06519 R5 2.68144 0.00356 -0.02976 -0.00064 -0.03045 2.65100 R6 2.56281 0.03251 0.08857 -0.00157 0.08700 2.64980 R7 2.72168 0.03099 0.09522 -0.00178 0.09340 2.81508 R8 2.27876 0.02166 0.02290 0.00035 0.02325 2.30201 R9 2.60873 0.00671 0.01204 -0.00041 0.01163 2.62036 R10 2.64050 0.00650 0.00020 0.00029 0.00052 2.64102 R11 2.66331 -0.00368 -0.01306 0.00031 -0.01275 2.65057 R12 2.04822 0.00149 0.00286 -0.00032 0.00254 2.05076 R13 2.61779 0.01105 0.02834 -0.00053 0.02781 2.64560 R14 2.04786 0.00140 0.00387 -0.00028 0.00360 2.05146 R15 2.66550 -0.00265 -0.01527 0.00025 -0.01502 2.65049 R16 2.04870 0.00111 0.00307 -0.00024 0.00283 2.05152 R17 2.58969 0.01121 0.03078 -0.00059 0.03019 2.61988 R18 2.05044 0.00048 0.00070 -0.00009 0.00061 2.05105 R19 2.77817 0.01805 0.03787 -0.00124 0.03669 2.81485 R20 2.28496 0.02521 0.01531 -0.00022 0.01510 2.30005 R21 2.65338 -0.00136 -0.00693 0.00316 -0.00383 2.64955 R22 2.63189 0.00931 0.01373 -0.00227 0.01145 2.64334 R23 2.63340 0.00187 0.00496 -0.00238 0.00252 2.63592 R24 2.04951 0.00112 0.00362 0.00053 0.00415 2.05366 R25 2.61380 0.01274 0.02550 0.00163 0.02714 2.64094 R26 2.05822 -0.00092 -0.00448 -0.00002 -0.00450 2.05372 R27 2.63701 0.00163 0.00215 -0.00194 0.00028 2.63729 R28 2.04783 0.00191 0.00529 -0.00016 0.00513 2.05296 R29 2.62958 0.00438 0.00892 0.00173 0.01070 2.64029 R30 2.05049 0.00118 0.00301 -0.00034 0.00267 2.05316 R31 2.05311 0.00064 0.00187 -0.00037 0.00150 2.05461 A1 1.99686 -0.00282 0.00014 -0.00707 -0.00696 1.98989 A2 1.89368 -0.00172 -0.03948 -0.00723 -0.04698 1.84671 A3 1.78753 0.00925 0.08910 0.00521 0.09464 1.88217 A4 1.98917 -0.00104 -0.06156 0.00458 -0.05739 1.93178 A5 1.89355 -0.00202 0.02575 0.00334 0.02954 1.92309 A6 1.88972 -0.00048 -0.00593 0.00182 -0.00386 1.88586 A7 2.11579 0.01048 0.05263 -0.00078 0.05199 2.16778 A8 2.19568 -0.00472 -0.03773 0.00081 -0.03680 2.15889 A9 1.96962 -0.00573 -0.01485 0.00027 -0.01466 1.95496 A10 1.82893 0.00496 0.01768 -0.00009 0.01766 1.84659 A11 2.13935 0.00591 0.04213 -0.00036 0.04209 2.18143 A12 2.31353 -0.01076 -0.05860 -0.00012 -0.05839 2.25514 A13 2.28456 -0.00096 -0.01076 0.00054 -0.01018 2.27438 A14 1.89848 -0.00204 -0.01028 0.00020 -0.01017 1.88831 A15 2.09990 0.00300 0.02127 -0.00070 0.02059 2.12049 A16 2.06412 -0.00193 -0.01535 0.00042 -0.01495 2.04918 A17 2.08820 0.00401 0.02756 -0.00064 0.02692 2.11512 A18 2.13085 -0.00208 -0.01219 0.00022 -0.01197 2.11889 A19 2.10948 0.00111 0.00373 0.00005 0.00376 2.11325 A20 2.08328 -0.00070 0.00293 -0.00005 0.00290 2.08617 A21 2.09040 -0.00042 -0.00665 -0.00000 -0.00664 2.08377 A22 2.10375 0.00221 0.00935 -0.00031 0.00906 2.11281 A23 2.08857 -0.00063 -0.00489 -0.00002 -0.00483 2.08373 A24 2.09030 -0.00155 -0.00395 0.00022 -0.00366 2.08664 A25 2.05587 -0.00118 -0.00698 0.00012 -0.00686 2.04901 A26 2.12999 -0.00139 -0.01148 0.00021 -0.01121 2.11878 A27 2.09648 0.00262 0.01922 -0.00036 0.01892 2.11540 A28 2.13307 -0.00321 -0.01185 0.00042 -0.01144 2.12163 A29 1.88265 0.00190 0.00469 -0.00048 0.00421 1.88686 A30 2.26732 0.00130 0.00729 0.00006 0.00737 2.27470 A31 1.84359 0.00099 0.00390 0.00038 0.00427 1.84785 A32 2.18417 0.00230 -0.00533 -0.00032 -0.00561 2.17856 A33 2.25277 -0.00309 0.00382 0.00010 0.00397 2.25674 A34 2.16451 -0.01066 -0.04175 -0.00975 -0.05143 2.11309 A35 2.03707 0.01045 0.04722 0.00938 0.05664 2.09371 A36 2.08041 0.00025 -0.00506 0.00056 -0.00461 2.07581 A37 2.07762 0.00370 0.02502 -0.00072 0.02456 2.10218 A38 2.06717 0.00225 0.02458 -0.00161 0.02346 2.09063 A39 2.13434 -0.00580 -0.04601 0.00154 -0.04397 2.09036 A40 2.12188 -0.00383 -0.02280 0.00011 -0.02278 2.09910 A41 2.08381 0.00095 0.00451 0.00047 0.00501 2.08882 A42 2.07724 0.00290 0.01852 -0.00053 0.01802 2.09526 A43 2.08333 0.00107 0.00386 0.00048 0.00439 2.08772 A44 2.09198 0.00034 0.00582 -0.00089 0.00492 2.09690 A45 2.10780 -0.00140 -0.00961 0.00038 -0.00924 2.09857 A46 2.08633 0.00032 0.00889 -0.00019 0.00879 2.09512 A47 2.11458 -0.00179 -0.01681 0.00067 -0.01619 2.09839 A48 2.08220 0.00147 0.00797 -0.00048 0.00745 2.08965 A49 2.11427 -0.00139 -0.00763 -0.00023 -0.00784 2.10643 A50 2.05181 0.00509 0.03319 0.00022 0.03341 2.08521 A51 2.11708 -0.00370 -0.02554 0.00001 -0.02553 2.09154 D1 -1.63328 0.00231 -0.18037 -0.04243 -0.22302 -1.85631 D2 1.43382 0.00266 -0.04626 -0.03713 -0.08377 1.35005 D3 0.60924 -0.00277 -0.29089 -0.04793 -0.33852 0.27073 D4 -2.60684 -0.00243 -0.15678 -0.04263 -0.19926 -2.80610 D5 2.60494 0.00032 -0.27340 -0.04628 -0.31953 2.28541 D6 -0.61114 0.00067 -0.13929 -0.04099 -0.18028 -0.79142 D7 0.94131 -0.00408 -0.23388 0.19807 -0.03574 0.90557 D8 -2.14727 -0.00495 -0.31975 0.19391 -0.12578 -2.27305 D9 -1.25209 0.00171 -0.13204 0.21037 0.07825 -1.17384 D10 1.94252 0.00084 -0.21792 0.20621 -0.01179 1.93073 D11 2.92450 0.00445 -0.10267 0.20266 0.10001 3.02451 D12 -0.16408 0.00358 -0.18854 0.19850 0.00998 -0.15411 D13 3.11545 0.00002 0.06574 0.00030 0.06561 -3.10213 D14 0.02387 -0.00148 0.01206 0.01049 0.02292 0.04679 D15 0.03940 -0.00022 -0.05358 -0.00439 -0.05805 -0.01865 D16 -3.05218 -0.00171 -0.10726 0.00581 -0.10074 3.13027 D17 -3.12597 0.00024 -0.05401 0.00026 -0.05390 3.10331 D18 0.08795 -0.00226 -0.11633 -0.00192 -0.11842 -0.03047 D19 -0.05349 0.00117 0.06772 0.00513 0.07298 0.01949 D20 -3.12276 -0.00134 0.00540 0.00295 0.00846 -3.11430 D21 3.10975 -0.00050 0.04020 0.00359 0.04374 -3.12969 D22 -0.00725 -0.00109 0.01567 0.00168 0.01733 0.01009 D23 -0.08906 0.00199 0.10080 -0.00808 0.09321 0.00415 D24 3.07712 0.00140 0.07627 -0.00999 0.06681 -3.13926 D25 -3.10979 -0.00104 -0.03167 -0.00150 -0.03317 3.14023 D26 0.02715 -0.00074 -0.02620 -0.00271 -0.02889 -0.00175 D27 0.00483 -0.00046 -0.00471 0.00060 -0.00417 0.00066 D28 -3.14142 -0.00016 0.00076 -0.00061 0.00010 -3.14132 D29 3.10130 0.00136 0.03955 0.00111 0.04065 -3.14123 D30 -0.02379 0.00157 0.02384 0.00129 0.02517 0.00138 D31 -0.01876 0.00090 0.01802 -0.00058 0.01750 -0.00126 D32 3.13934 0.00111 0.00231 -0.00041 0.00202 3.14135 D33 0.00595 -0.00002 -0.00567 -0.00009 -0.00572 0.00023 D34 -3.12819 -0.00021 -0.01454 0.00179 -0.01271 -3.14090 D35 -3.13087 -0.00034 -0.01125 0.00115 -0.01011 -3.14098 D36 0.01818 -0.00054 -0.02012 0.00304 -0.01710 0.00107 D37 -0.00362 0.00015 0.00352 -0.00047 0.00306 -0.00056 D38 -3.10871 -0.00093 -0.03532 0.00290 -0.03246 -3.14117 D39 3.13049 0.00035 0.01241 -0.00236 0.01008 3.14057 D40 0.02540 -0.00073 -0.02643 0.00101 -0.02544 -0.00004 D41 -0.00952 0.00021 0.00904 0.00050 0.00951 -0.00001 D42 -3.10682 -0.00122 -0.03547 0.00119 -0.03441 -3.14123 D43 3.09554 0.00131 0.04792 -0.00288 0.04506 3.14060 D44 -0.00176 -0.00012 0.00341 -0.00219 0.00114 -0.00062 D45 0.02072 -0.00078 -0.01980 0.00003 -0.01982 0.00090 D46 -3.14135 -0.00106 -0.00030 -0.00020 -0.00061 3.14122 D47 3.11890 0.00051 0.02391 -0.00063 0.02322 -3.14106 D48 -0.04317 0.00024 0.04342 -0.00086 0.04242 -0.00075 D49 0.04675 -0.00164 -0.05513 -0.00387 -0.05910 -0.01235 D50 3.11215 0.00132 0.01049 -0.00160 0.00881 3.12096 D51 -3.07664 -0.00134 -0.07248 -0.00368 -0.07616 3.13038 D52 -0.01124 0.00161 -0.00686 -0.00141 -0.00825 -0.01949 D53 -3.03718 -0.00218 -0.13154 -0.00584 -0.13719 3.10881 D54 0.19892 -0.00363 -0.22939 0.00326 -0.22549 -0.02657 D55 0.05016 -0.00101 -0.04486 -0.00134 -0.04629 0.00387 D56 -2.99692 -0.00246 -0.14271 0.00776 -0.13459 -3.13150 D57 3.04182 0.00178 0.13098 0.00534 0.13683 -3.10454 D58 -0.10883 0.00174 0.14440 0.00444 0.14919 0.04036 D59 -0.04945 0.00132 0.04847 0.00173 0.05026 0.00081 D60 3.08310 0.00128 0.06189 0.00084 0.06262 -3.13747 D61 0.00296 -0.00038 -0.00845 0.00112 -0.00731 -0.00435 D62 3.11999 0.00024 0.01784 0.00376 0.02151 3.14150 D63 3.04623 0.00160 0.09276 -0.00853 0.08480 3.13103 D64 -0.11992 0.00223 0.11905 -0.00589 0.11361 -0.00631 D65 -0.05747 0.00136 0.05872 -0.00123 0.05757 0.00010 D66 3.09726 0.00078 0.04369 0.00148 0.04519 -3.14073 D67 3.10859 0.00077 0.03249 -0.00387 0.02883 3.13742 D68 -0.01986 0.00018 0.01747 -0.00117 0.01645 -0.00341 D69 0.05807 -0.00106 -0.05503 0.00157 -0.05351 0.00456 D70 -3.09650 -0.00095 -0.04925 0.00074 -0.04851 3.13818 D71 -3.09679 -0.00046 -0.03989 -0.00117 -0.04101 -3.13780 D72 0.03183 -0.00035 -0.03412 -0.00200 -0.03600 -0.00418 D73 -0.00495 -0.00030 0.00171 -0.00185 -0.00009 -0.00504 D74 -3.13715 -0.00030 -0.01201 -0.00092 -0.01280 3.13323 D75 -3.13381 -0.00038 -0.00386 -0.00105 -0.00489 -3.13870 D76 0.01717 -0.00038 -0.01759 -0.00012 -0.01760 -0.00043 Item Value Threshold Converged? Maximum Force 0.032507 0.000450 NO RMS Force 0.005890 0.000300 NO Maximum Displacement 0.650963 0.001800 NO RMS Displacement 0.146852 0.001200 NO Predicted change in Energy=-6.303108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192838 0.142592 0.110979 2 7 0 0.110152 0.117872 1.568663 3 6 0 1.178440 0.425031 2.424462 4 6 0 0.663571 0.217032 3.806773 5 6 0 1.289907 0.386136 5.032280 6 6 0 0.539463 0.109657 6.184553 7 6 0 -0.789866 -0.320343 6.095367 8 6 0 -1.414174 -0.487838 4.850616 9 6 0 -0.663807 -0.211230 3.718147 10 6 0 -1.029777 -0.289465 2.276369 11 8 0 -2.078499 -0.635849 1.764880 12 1 0 -2.444512 -0.820582 4.775026 13 1 0 -1.345388 -0.526183 7.005088 14 1 0 0.995676 0.231120 7.162108 15 1 0 2.320829 0.719181 5.095289 16 8 0 2.281715 0.791605 2.060661 17 6 0 -0.516108 1.325438 -0.528905 18 6 0 -0.257472 2.637814 -0.108663 19 6 0 -0.886176 3.716181 -0.731175 20 6 0 -1.777749 3.499099 -1.785237 21 6 0 -2.036431 2.195947 -2.212505 22 6 0 -1.410124 1.116537 -1.584233 23 1 0 -1.620051 0.102209 -1.914676 24 1 0 -2.730219 2.015557 -3.028942 25 1 0 -2.265660 4.340531 -2.269136 26 1 0 -0.676628 4.728304 -0.395337 27 1 0 0.441895 2.816575 0.703711 28 1 0 1.260981 0.157335 -0.126841 29 1 0 -0.224685 -0.795167 -0.264003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460237 0.000000 3 C 2.530492 1.402846 0.000000 4 C 3.726396 2.307648 1.489677 0.000000 5 C 5.047977 3.668845 2.610488 1.386636 0.000000 6 C 6.083547 4.635819 3.827014 2.383437 1.402620 7 C 6.082180 4.636066 4.231471 2.763858 2.440230 8 C 5.044213 3.669014 3.666224 2.429706 2.847611 9 C 3.724338 2.308160 2.339300 1.397567 2.429154 10 C 2.523960 1.402216 2.325652 2.337970 3.665026 11 O 2.915533 2.323099 3.488290 3.523589 4.802761 12 H 5.443956 4.205682 4.494717 3.416772 3.932968 13 H 7.095220 5.664638 5.315698 3.849351 3.416004 14 H 7.097239 5.664239 4.745133 3.371760 2.155637 15 H 5.450151 4.205443 2.919742 2.158456 1.085214 16 O 2.930168 2.326298 1.218172 2.448966 3.158893 17 C 1.520257 2.500042 3.522017 4.627992 5.922057 18 C 2.545026 3.049374 3.657182 4.694587 5.821833 19 C 3.826753 4.385174 5.005233 5.936222 7.002996 20 C 4.329548 5.123038 5.992538 6.928390 8.098122 21 C 3.818964 4.819072 5.913798 6.887513 8.174769 22 C 2.528201 3.639963 4.821668 5.845705 7.183446 23 H 2.718727 3.889409 5.173383 6.161420 7.537152 24 H 4.680958 5.727731 6.895434 7.840887 9.154219 25 H 5.415889 6.180942 7.015899 7.905714 9.032717 26 H 4.694794 5.072712 5.469068 6.309156 7.223622 27 H 2.750190 2.853278 3.036934 4.054104 5.036136 28 H 1.094397 2.049561 2.566637 3.979169 5.164273 29 H 1.092853 2.074710 3.268867 4.287746 5.633833 6 7 8 9 10 6 C 0.000000 7 C 1.399989 0.000000 8 C 2.439895 1.402576 0.000000 9 C 2.762967 2.383059 1.386379 0.000000 10 C 4.230334 3.826651 2.610337 1.489557 0.000000 11 O 5.190667 4.529154 3.159905 2.448858 1.217136 12 H 3.428735 2.175177 1.085370 2.158521 2.920077 13 H 2.151798 1.085619 2.155912 3.371606 4.745149 14 H 1.085586 2.151792 3.415739 3.848431 5.314501 15 H 2.175151 3.428876 3.932812 3.416173 4.493355 16 O 4.528464 5.191328 4.804208 3.525484 3.490161 17 C 6.903831 6.831143 5.747498 4.518917 3.277396 18 C 6.828709 6.893774 5.975124 4.788177 3.854062 19 C 7.928856 7.931234 7.007777 5.938894 5.011101 20 C 8.965230 8.812943 7.749993 6.730129 5.604401 21 C 9.027648 8.769628 7.581397 6.546085 5.228825 22 C 8.072716 7.837448 6.631841 5.516810 4.126227 23 H 8.382188 8.064027 6.794093 5.722005 4.250492 24 H 9.960511 9.616362 8.371762 7.399450 6.029175 25 H 9.860724 9.688479 8.644596 7.689735 6.604989 26 H 8.130544 8.223801 7.434523 6.428057 5.695677 27 H 6.113637 6.358257 5.617913 4.413276 3.779755 28 H 6.352682 6.568867 5.687511 4.315621 3.350018 29 H 6.556410 6.402068 5.260101 4.048621 2.712452 11 12 13 14 15 11 O 0.000000 12 H 3.037938 0.000000 13 H 5.292378 2.503582 0.000000 14 H 6.271544 4.317306 2.465511 0.000000 15 H 5.681709 5.018159 4.317339 2.503193 0.000000 16 O 4.597454 5.683674 6.272145 5.290822 3.035744 17 C 3.398405 6.037866 7.802388 7.914209 6.328295 18 C 4.188457 6.371347 7.861291 7.760585 6.116364 19 C 5.156751 7.302662 8.835061 8.831247 7.294832 20 C 5.458165 7.882973 9.677791 9.921015 8.477495 21 C 4.882666 7.621782 9.635952 10.046770 8.635416 22 C 3.838507 6.727745 8.745236 9.114292 7.661196 23 H 3.780745 6.803189 8.946089 9.447044 8.065407 24 H 5.516831 8.308263 10.443178 10.996546 9.653850 25 H 6.408796 8.734374 10.513945 10.792216 9.401320 26 H 5.950287 7.787696 9.100724 8.951885 7.429993 27 H 4.404281 6.175424 7.353623 6.978692 5.216839 28 H 3.919167 6.222162 7.623960 7.294149 5.358133 29 H 2.752885 5.506368 7.359892 7.595372 6.123308 16 17 18 19 20 16 O 0.000000 17 C 3.849500 0.000000 18 C 3.816010 1.402080 0.000000 19 C 5.136442 2.427656 1.394871 0.000000 20 C 6.212947 2.809788 2.421560 1.397524 0.000000 21 C 6.235264 2.429749 2.790357 2.414237 1.395593 22 C 5.198126 1.398793 2.412508 2.785745 2.419122 23 H 5.612696 2.152984 3.398175 3.872988 3.403011 24 H 7.247180 3.410094 3.876817 3.401816 2.157521 25 H 7.212534 3.896168 3.405834 2.158266 1.086381 26 H 5.502847 3.409268 2.151284 1.086780 2.157599 27 H 3.053974 2.158843 1.086748 2.152199 3.404044 28 H 2.495870 2.164294 2.908403 4.200106 4.811605 29 H 3.768813 2.156865 3.436650 4.583457 4.813198 21 22 23 24 25 21 C 0.000000 22 C 1.397180 0.000000 23 H 2.155415 1.087255 0.000000 24 H 1.086486 2.153619 2.476886 0.000000 25 H 2.157544 3.405168 4.301840 2.489703 0.000000 26 H 3.400588 3.872512 4.959757 4.302570 2.487270 27 H 3.877060 3.399234 4.298296 4.963531 4.300130 28 H 4.402143 3.190433 3.391126 5.273031 5.875862 29 H 4.003230 2.608234 2.340310 4.671484 5.878906 26 27 28 29 26 H 0.000000 27 H 2.472592 0.000000 28 H 4.971939 2.903838 0.000000 29 H 5.543486 3.798089 1.770106 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203962 0.308404 1.446508 2 7 0 -0.124088 0.164221 0.856774 3 6 0 -1.007048 1.230851 0.631700 4 6 0 -2.246734 0.620664 0.074932 5 6 0 -3.431295 1.212548 -0.336463 6 6 0 -4.438683 0.368514 -0.826483 7 6 0 -4.250608 -1.017081 -0.895216 8 6 0 -3.048244 -1.605691 -0.476790 9 6 0 -2.058940 -0.762472 0.005192 10 6 0 -0.694752 -1.070915 0.517671 11 8 0 -0.144773 -2.149158 0.645486 12 1 0 -2.896360 -2.679163 -0.527943 13 1 0 -5.048727 -1.644635 -1.279599 14 1 0 -5.379889 0.795535 -1.158567 15 1 0 -3.571661 2.287181 -0.280340 16 8 0 -0.758650 2.402299 0.855202 17 6 0 2.342734 0.158111 0.450620 18 6 0 2.368490 0.902978 -0.736956 19 6 0 3.439127 0.783670 -1.623052 20 6 0 4.501132 -0.077155 -1.332882 21 6 0 4.485062 -0.818092 -0.150328 22 6 0 3.409245 -0.701627 0.733508 23 1 0 3.396448 -1.286287 1.650096 24 1 0 5.303973 -1.492691 0.083664 25 1 0 5.334336 -0.167891 -2.024085 26 1 0 3.446281 1.366884 -2.540059 27 1 0 1.551649 1.582198 -0.965982 28 1 0 1.220215 1.301890 1.905229 29 1 0 1.299043 -0.433921 2.242901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9906539 0.2403536 0.2240600 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1194.2137224369 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999850 -0.017035 0.003095 0.000407 Ang= -1.98 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997388 0.071617 0.000986 -0.009387 Ang= 8.28 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. Inv3: Mode=1 IEnd= 16638075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 1853 228. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-14 for 1554 1524. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.468887351 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000224877 0.000816607 0.000157090 2 7 0.000483540 -0.000458127 -0.000632465 3 6 -0.000770244 0.000752608 -0.000404191 4 6 0.000022222 -0.000065841 0.000749359 5 6 0.000162627 -0.000064186 0.000200170 6 6 0.000374614 0.000150797 -0.000174835 7 6 -0.000297911 -0.000043900 -0.000209619 8 6 -0.000154141 -0.000110622 0.000327488 9 6 0.000060769 0.000080406 0.000254537 10 6 0.000266180 0.000240169 -0.000162128 11 8 -0.001109163 -0.000482098 -0.000384689 12 1 -0.000044930 -0.000009371 0.000078248 13 1 -0.000076281 -0.000047766 0.000066821 14 1 0.000092153 0.000006447 0.000092187 15 1 0.000136426 0.000042217 0.000158010 16 8 0.000797410 0.000144731 0.000050263 17 6 0.000678500 -0.000267752 0.000062295 18 6 0.000195764 -0.000767806 -0.000282814 19 6 0.000295946 0.000615544 0.000509061 20 6 -0.000102362 -0.000102122 -0.000275961 21 6 -0.000138778 -0.000142885 0.000006773 22 6 -0.000306091 -0.000234030 0.000275446 23 1 -0.000106789 -0.000053931 -0.000171849 24 1 -0.000058985 0.000036766 -0.000106582 25 1 -0.000075577 0.000067385 -0.000046993 26 1 -0.000024178 -0.000029146 0.000025056 27 1 0.000163861 0.000000741 0.000208312 28 1 -0.000124566 0.000045590 0.000160922 29 1 -0.000115139 -0.000120426 -0.000529911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109163 RMS 0.000329187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254530 RMS 0.000266210 Search for a local minimum. Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 15 17 DE= -4.08D-04 DEPred=-6.30D-04 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 4.4538D-01 1.6639D+00 Trust test= 6.47D-01 RLast= 5.55D-01 DXMaxT set to 4.45D-01 ITU= 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00382 0.01156 0.01904 0.02025 Eigenvalues --- 0.02340 0.02575 0.02585 0.02614 0.02627 Eigenvalues --- 0.02635 0.02664 0.02708 0.02738 0.02768 Eigenvalues --- 0.02780 0.02785 0.02797 0.02823 0.02851 Eigenvalues --- 0.02942 0.02964 0.03007 0.03304 0.05291 Eigenvalues --- 0.06410 0.10411 0.13534 0.15853 0.15922 Eigenvalues --- 0.15975 0.16000 0.16003 0.16005 0.16026 Eigenvalues --- 0.16038 0.16119 0.19362 0.21947 0.22009 Eigenvalues --- 0.22129 0.22635 0.23376 0.23875 0.24598 Eigenvalues --- 0.24798 0.25198 0.25818 0.26808 0.28088 Eigenvalues --- 0.30859 0.31184 0.31285 0.31656 0.31800 Eigenvalues --- 0.32062 0.32411 0.32612 0.33006 0.33128 Eigenvalues --- 0.34328 0.35084 0.41180 0.42036 0.43456 Eigenvalues --- 0.44443 0.48060 0.48503 0.50059 0.50870 Eigenvalues --- 0.52040 0.52696 0.53757 0.54884 0.55803 Eigenvalues --- 0.57086 0.57373 0.58946 0.63580 1.00502 Eigenvalues --- 1.10360 RFO step: Lambda=-1.89188674D-04 EMin= 5.76180714D-04 Quartic linear search produced a step of 0.36175. Iteration 1 RMS(Cart)= 0.12317295 RMS(Int)= 0.00488284 Iteration 2 RMS(Cart)= 0.00841120 RMS(Int)= 0.00002923 Iteration 3 RMS(Cart)= 0.00003335 RMS(Int)= 0.00002332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75945 0.00001 0.00021 -0.00047 -0.00026 2.75918 R2 2.87287 -0.00102 0.00109 -0.00333 -0.00224 2.87063 R3 2.06811 -0.00016 0.00027 0.00012 0.00039 2.06850 R4 2.06519 0.00033 -0.00124 -0.00080 -0.00204 2.06315 R5 2.65100 0.00044 0.00092 0.00241 0.00334 2.65433 R6 2.64980 0.00071 -0.00404 -0.00343 -0.00746 2.64234 R7 2.81508 0.00064 -0.00438 -0.00550 -0.00988 2.80520 R8 2.30201 0.00075 -0.00077 0.00078 0.00001 2.30202 R9 2.62036 0.00034 -0.00062 0.00038 -0.00024 2.62012 R10 2.64102 0.00034 0.00011 0.00212 0.00222 2.64324 R11 2.65057 -0.00017 0.00062 0.00021 0.00083 2.65140 R12 2.05076 0.00015 -0.00023 0.00067 0.00044 2.05120 R13 2.64560 0.00043 -0.00130 -0.00024 -0.00154 2.64406 R14 2.05146 0.00012 -0.00025 0.00039 0.00014 2.05160 R15 2.65049 -0.00004 0.00069 0.00089 0.00158 2.65206 R16 2.05152 0.00010 -0.00021 0.00040 0.00019 2.05171 R17 2.61988 0.00038 -0.00142 -0.00073 -0.00215 2.61772 R18 2.05105 0.00004 -0.00006 0.00019 0.00013 2.05118 R19 2.81485 0.00088 -0.00191 -0.00065 -0.00256 2.81229 R20 2.30005 0.00125 -0.00068 0.00146 0.00078 2.30084 R21 2.64955 -0.00038 0.00139 0.00083 0.00223 2.65178 R22 2.64334 0.00026 -0.00136 -0.00084 -0.00220 2.64114 R23 2.63592 0.00017 -0.00108 -0.00047 -0.00154 2.63439 R24 2.05366 0.00026 0.00005 0.00140 0.00145 2.05510 R25 2.64094 0.00055 -0.00041 0.00111 0.00070 2.64164 R26 2.05372 -0.00002 0.00017 0.00024 0.00040 2.05412 R27 2.63729 0.00030 -0.00076 0.00016 -0.00061 2.63668 R28 2.05296 0.00011 -0.00027 0.00016 -0.00010 2.05286 R29 2.64029 0.00017 0.00030 0.00106 0.00135 2.64163 R30 2.05316 0.00011 -0.00024 0.00038 0.00014 2.05330 R31 2.05461 0.00012 -0.00021 0.00040 0.00019 2.05480 A1 1.98989 -0.00075 -0.00257 -0.01008 -0.01266 1.97723 A2 1.84671 0.00022 -0.00117 0.00052 -0.00061 1.84610 A3 1.88217 0.00048 -0.00149 0.00042 -0.00108 1.88108 A4 1.93178 0.00003 0.00392 0.00499 0.00888 1.94067 A5 1.92309 0.00013 0.00036 0.00228 0.00257 1.92566 A6 1.88586 -0.00007 0.00098 0.00225 0.00319 1.88906 A7 2.16778 0.00010 -0.00229 -0.00294 -0.00530 2.16248 A8 2.15889 0.00002 0.00181 0.00320 0.00495 2.16383 A9 1.95496 -0.00011 0.00065 0.00058 0.00119 1.95615 A10 1.84659 0.00023 -0.00070 0.00053 -0.00018 1.84641 A11 2.18143 0.00022 -0.00166 -0.00051 -0.00220 2.17923 A12 2.25514 -0.00045 0.00237 -0.00001 0.00233 2.25747 A13 2.27438 -0.00004 0.00063 0.00097 0.00161 2.27599 A14 1.88831 -0.00013 0.00044 -0.00064 -0.00021 1.88811 A15 2.12049 0.00017 -0.00108 -0.00033 -0.00140 2.11909 A16 2.04918 -0.00011 0.00075 0.00032 0.00107 2.05025 A17 2.11512 0.00021 -0.00131 0.00021 -0.00109 2.11402 A18 2.11889 -0.00010 0.00056 -0.00053 0.00002 2.11891 A19 2.11325 0.00004 -0.00014 -0.00011 -0.00024 2.11300 A20 2.08617 -0.00006 -0.00013 -0.00043 -0.00056 2.08562 A21 2.08377 0.00002 0.00026 0.00054 0.00080 2.08457 A22 2.11281 0.00012 -0.00047 0.00013 -0.00034 2.11247 A23 2.08373 -0.00002 0.00021 0.00004 0.00025 2.08398 A24 2.08664 -0.00010 0.00026 -0.00017 0.00009 2.08673 A25 2.04901 -0.00003 0.00032 0.00036 0.00068 2.04969 A26 2.11878 -0.00007 0.00055 -0.00001 0.00054 2.11931 A27 2.11540 0.00010 -0.00086 -0.00036 -0.00122 2.11418 A28 2.12163 -0.00019 0.00061 -0.00037 0.00024 2.12187 A29 1.88686 0.00012 -0.00036 0.00057 0.00021 1.88707 A30 2.27470 0.00007 -0.00026 -0.00020 -0.00045 2.27425 A31 1.84785 -0.00010 -0.00002 -0.00080 -0.00084 1.84701 A32 2.17856 0.00023 0.00011 0.00057 0.00064 2.17920 A33 2.25674 -0.00014 -0.00010 0.00013 -0.00000 2.25673 A34 2.11309 -0.00105 -0.00186 -0.00873 -0.01061 2.10247 A35 2.09371 0.00074 0.00156 0.00729 0.00884 2.10255 A36 2.07581 0.00032 0.00036 0.00165 0.00202 2.07783 A37 2.10218 0.00014 -0.00115 -0.00020 -0.00136 2.10081 A38 2.09063 -0.00012 -0.00137 -0.00263 -0.00405 2.08658 A39 2.09036 -0.00003 0.00254 0.00281 0.00530 2.09566 A40 2.09910 -0.00031 0.00090 -0.00105 -0.00014 2.09895 A41 2.08882 0.00014 0.00001 0.00093 0.00094 2.08976 A42 2.09526 0.00017 -0.00091 0.00012 -0.00079 2.09446 A43 2.08772 0.00010 0.00004 0.00094 0.00098 2.08870 A44 2.09690 -0.00003 -0.00055 -0.00104 -0.00159 2.09530 A45 2.09857 -0.00007 0.00051 0.00010 0.00061 2.09918 A46 2.09512 0.00000 -0.00038 0.00006 -0.00033 2.09479 A47 2.09839 -0.00006 0.00088 0.00034 0.00123 2.09962 A48 2.08965 0.00005 -0.00050 -0.00040 -0.00090 2.08875 A49 2.10643 -0.00025 0.00022 -0.00140 -0.00117 2.10525 A50 2.08521 0.00030 -0.00122 0.00046 -0.00076 2.08445 A51 2.09154 -0.00004 0.00100 0.00094 0.00194 2.09348 D1 -1.85631 0.00043 -0.00837 0.04811 0.03974 -1.81656 D2 1.35005 0.00024 -0.01176 0.03082 0.01908 1.36913 D3 0.27073 0.00016 -0.00584 0.04858 0.04274 0.31347 D4 -2.80610 -0.00003 -0.00923 0.03129 0.02208 -2.78403 D5 2.28541 0.00041 -0.00599 0.05162 0.04561 2.33101 D6 -0.79142 0.00022 -0.00937 0.03433 0.02494 -0.76648 D7 0.90557 0.00002 0.08083 0.08986 0.17068 1.07624 D8 -2.27305 0.00013 0.08269 0.09679 0.17945 -2.09360 D9 -1.17384 0.00022 0.08124 0.09246 0.17374 -1.00010 D10 1.93073 0.00034 0.08310 0.09939 0.18252 2.11324 D11 3.02451 0.00021 0.07734 0.08503 0.16235 -3.09632 D12 -0.15411 0.00033 0.07919 0.09195 0.17113 0.01702 D13 -3.10213 -0.00002 -0.00262 -0.00463 -0.00717 -3.10930 D14 0.04679 -0.00016 0.00346 -0.00581 -0.00232 0.04447 D15 -0.01865 0.00015 0.00048 0.01099 0.01149 -0.00717 D16 3.13027 0.00002 0.00656 0.00981 0.01633 -3.13658 D17 3.10331 0.00005 0.00215 0.00400 0.00623 3.10954 D18 -0.03047 0.00015 0.00380 0.01600 0.01986 -0.01061 D19 0.01949 -0.00013 -0.00075 -0.01129 -0.01204 0.00744 D20 -3.11430 -0.00003 0.00090 0.00071 0.00160 -3.11270 D21 -3.12969 -0.00012 -0.00029 -0.00586 -0.00614 -3.13583 D22 0.01009 -0.00011 -0.00001 -0.00619 -0.00619 0.00390 D23 0.00415 0.00003 -0.00669 -0.00461 -0.01131 -0.00716 D24 -3.13926 0.00003 -0.00641 -0.00495 -0.01136 3.13257 D25 3.14023 -0.00002 0.00070 0.00002 0.00071 3.14094 D26 -0.00175 -0.00001 0.00005 -0.00082 -0.00077 -0.00252 D27 0.00066 -0.00002 0.00038 0.00039 0.00077 0.00142 D28 -3.14132 -0.00001 -0.00027 -0.00045 -0.00072 3.14115 D29 -3.14123 0.00002 -0.00115 -0.00074 -0.00188 3.14007 D30 0.00138 0.00004 -0.00045 -0.00045 -0.00091 0.00048 D31 -0.00126 0.00002 -0.00090 -0.00104 -0.00193 -0.00319 D32 3.14135 0.00004 -0.00019 -0.00075 -0.00095 3.14041 D33 0.00023 0.00001 0.00021 -0.00006 0.00015 0.00038 D34 -3.14090 -0.00000 0.00123 0.00018 0.00141 -3.13949 D35 -3.14098 -0.00001 0.00085 0.00078 0.00164 -3.13934 D36 0.00107 -0.00001 0.00188 0.00102 0.00290 0.00397 D37 -0.00056 0.00001 -0.00030 0.00035 0.00004 -0.00052 D38 -3.14117 -0.00001 0.00242 0.00130 0.00372 -3.13745 D39 3.14057 0.00002 -0.00133 0.00011 -0.00122 3.13935 D40 -0.00004 -0.00000 0.00139 0.00106 0.00246 0.00242 D41 -0.00001 -0.00001 -0.00018 -0.00094 -0.00112 -0.00113 D42 -3.14123 -0.00002 0.00177 0.00088 0.00266 -3.13857 D43 3.14060 0.00001 -0.00291 -0.00189 -0.00480 3.13580 D44 -0.00062 0.00001 -0.00095 -0.00008 -0.00102 -0.00164 D45 0.00090 -0.00000 0.00077 0.00127 0.00204 0.00294 D46 3.14122 -0.00003 -0.00010 0.00092 0.00082 -3.14114 D47 -3.14106 0.00000 -0.00119 -0.00054 -0.00172 3.14040 D48 -0.00075 -0.00003 -0.00206 -0.00089 -0.00294 -0.00369 D49 -0.01235 0.00005 0.00072 0.00692 0.00766 -0.00469 D50 3.12096 -0.00005 -0.00102 -0.00581 -0.00680 3.11416 D51 3.13038 0.00008 0.00151 0.00724 0.00875 3.13913 D52 -0.01949 -0.00002 -0.00024 -0.00549 -0.00571 -0.02520 D53 3.10881 0.00012 0.00310 0.00685 0.00992 3.11873 D54 -0.02657 0.00007 0.01039 0.01121 0.02153 -0.00504 D55 0.00387 -0.00000 0.00124 -0.00013 0.00112 0.00499 D56 -3.13150 -0.00005 0.00853 0.00424 0.01272 -3.11878 D57 -3.10454 -0.00007 -0.00301 -0.00617 -0.00925 -3.11379 D58 0.04036 -0.00007 -0.00392 -0.00639 -0.01036 0.03000 D59 0.00081 0.00001 -0.00125 0.00039 -0.00086 -0.00005 D60 -3.13747 0.00001 -0.00216 0.00017 -0.00198 -3.13945 D61 -0.00435 -0.00002 0.00074 0.00009 0.00082 -0.00353 D62 3.14150 -0.00003 0.00063 -0.00014 0.00049 -3.14119 D63 3.13103 0.00003 -0.00651 -0.00430 -0.01088 3.12015 D64 -0.00631 0.00002 -0.00663 -0.00453 -0.01121 -0.01752 D65 0.00010 0.00003 -0.00272 -0.00029 -0.00301 -0.00291 D66 -3.14073 -0.00000 -0.00117 -0.00050 -0.00167 3.14079 D67 3.13742 0.00004 -0.00260 -0.00006 -0.00268 3.13474 D68 -0.00341 0.00001 -0.00105 -0.00027 -0.00133 -0.00474 D69 0.00456 -0.00002 0.00270 0.00055 0.00326 0.00782 D70 3.13818 -0.00001 0.00220 0.00060 0.00280 3.14098 D71 -3.13780 0.00001 0.00116 0.00076 0.00191 -3.13588 D72 -0.00418 0.00003 0.00065 0.00081 0.00145 -0.00273 D73 -0.00504 -0.00000 -0.00072 -0.00060 -0.00133 -0.00636 D74 3.13323 0.00000 0.00018 -0.00038 -0.00021 3.13302 D75 -3.13870 -0.00002 -0.00022 -0.00066 -0.00088 -3.13957 D76 -0.00043 -0.00001 0.00068 -0.00043 0.00024 -0.00019 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.508335 0.001800 NO RMS Displacement 0.124968 0.001200 NO Predicted change in Energy=-1.934859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246669 0.150641 0.101336 2 7 0 0.131688 0.113103 1.556416 3 6 0 1.164516 0.482664 2.433697 4 6 0 0.636120 0.248854 3.801072 5 6 0 1.227135 0.448697 5.039286 6 6 0 0.469141 0.132523 6.176852 7 6 0 -0.833183 -0.365716 6.061112 8 6 0 -1.422741 -0.564399 4.803134 9 6 0 -0.666656 -0.247275 3.686597 10 6 0 -1.000240 -0.342358 2.239384 11 8 0 -2.017760 -0.747562 1.707508 12 1 0 -2.433507 -0.947932 4.706004 13 1 0 -1.396912 -0.597801 6.959517 14 1 0 0.899030 0.278130 7.163082 15 1 0 2.238628 0.833576 5.122637 16 8 0 2.249776 0.915213 2.088631 17 6 0 -0.478480 1.327672 -0.528219 18 6 0 -0.102627 2.643504 -0.217646 19 6 0 -0.751373 3.721925 -0.817256 20 6 0 -1.780422 3.501890 -1.737451 21 6 0 -2.154062 2.196034 -2.056682 22 6 0 -1.506930 1.115362 -1.450488 23 1 0 -1.804514 0.098307 -1.694181 24 1 0 -2.952942 2.013307 -2.770135 25 1 0 -2.284159 4.344772 -2.202104 26 1 0 -0.451631 4.736958 -0.569426 27 1 0 0.710894 2.817845 0.482693 28 1 0 1.319754 0.187226 -0.111504 29 1 0 -0.147072 -0.790065 -0.288546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460098 0.000000 3 C 2.528357 1.404611 0.000000 4 C 3.721473 2.304639 1.484447 0.000000 5 C 5.043164 3.666472 2.606562 1.386510 0.000000 6 C 6.079615 4.632784 3.823265 2.384480 1.403060 7 C 6.078785 4.631688 4.227137 2.764838 2.439736 8 C 5.040348 3.662845 3.661212 2.429901 2.846749 9 C 3.721101 2.303236 2.335757 1.398740 2.429113 10 C 2.523703 1.398267 2.324777 2.337964 3.664208 11 O 2.917909 2.320280 3.488221 3.524051 4.802200 12 H 5.439961 4.198325 4.489517 3.416696 3.932169 13 H 7.091979 5.659992 5.311437 3.850431 3.415856 14 H 7.092960 5.661339 4.741244 3.372401 2.155749 15 H 5.444976 4.204309 2.916719 2.157884 1.085448 16 O 2.923415 2.326571 1.218178 2.445480 3.157498 17 C 1.519073 2.488611 3.490906 4.598798 5.888874 18 C 2.537346 3.099214 3.647534 4.736052 5.849853 19 C 3.820206 4.408822 4.973142 5.942753 6.994827 20 C 4.326789 5.097999 5.931851 6.862736 8.018201 21 C 3.821542 4.755810 5.840557 6.774209 8.052232 22 C 2.532578 3.568061 4.756451 5.737803 7.073664 23 H 2.726531 3.783579 5.099240 6.014745 7.392783 24 H 4.685337 5.643116 6.810007 7.692556 8.994893 25 H 5.413101 6.153845 6.949812 7.832157 8.941270 26 H 4.687414 5.122451 5.452494 6.358264 7.257072 27 H 2.734029 2.967152 3.076566 4.197254 5.161579 28 H 1.094601 2.049135 2.566989 3.972330 5.158254 29 H 1.091773 2.072994 3.278828 4.291587 5.639927 6 7 8 9 10 6 C 0.000000 7 C 1.399174 0.000000 8 C 2.439677 1.403411 0.000000 9 C 2.763268 2.383292 1.385239 0.000000 10 C 4.229451 3.825449 2.607800 1.488202 0.000000 11 O 5.189823 4.528012 3.157608 2.447971 1.217550 12 H 3.428724 2.176311 1.085440 2.156821 2.916367 13 H 2.151300 1.085719 2.156797 3.371669 4.743655 14 H 1.085659 2.151613 3.416114 3.848814 5.313665 15 H 2.175759 3.428566 3.932180 3.416302 4.492910 16 O 4.527341 5.189029 4.800537 3.522847 3.488097 17 C 6.876361 6.812684 5.735406 4.503393 3.274273 18 C 6.893588 7.000851 6.102588 4.890588 3.969645 19 C 7.955565 8.001715 7.100147 6.003867 5.091501 20 C 8.890970 8.756324 7.709856 6.687078 5.585887 21 C 8.884276 8.614282 7.430471 6.416182 5.121613 22 C 7.940223 7.685809 6.475837 5.380751 3.999604 23 H 8.192914 7.829646 6.542172 5.510618 4.039055 24 H 9.761997 9.388506 8.144967 7.212956 5.870050 25 H 9.773976 9.621578 8.597404 7.640681 6.583650 26 H 8.219545 8.375374 7.609983 6.557633 5.830080 27 H 6.300225 6.605905 5.887120 4.643016 4.000103 28 H 6.345862 6.560646 5.678018 4.308154 3.345072 29 H 6.559898 6.400701 5.253899 4.045535 2.705322 11 12 13 14 15 11 O 0.000000 12 H 3.033805 0.000000 13 H 5.290697 2.505083 0.000000 14 H 6.270805 4.318132 2.465775 0.000000 15 H 5.681543 5.017589 4.317421 2.503290 0.000000 16 O 4.595861 5.679357 6.270014 5.289654 3.035124 17 C 3.416790 6.033043 7.785702 7.883856 6.289593 18 C 4.344339 6.524857 7.980783 7.814951 6.105402 19 C 5.287200 7.425870 8.919358 8.846997 7.250172 20 C 5.475574 7.857834 9.622463 9.838271 8.386504 21 C 4.780425 7.463012 9.469458 9.899686 8.526115 22 C 3.701942 6.558821 8.583427 8.982382 7.570639 23 H 3.511759 6.515567 8.691213 9.262429 7.959687 24 H 5.342869 8.058003 10.193392 10.794319 9.520505 25 H 6.425566 8.703849 10.447561 10.694717 9.297092 26 H 6.141428 8.004747 9.275677 9.027575 7.407662 27 H 4.653799 6.473383 7.619628 7.149345 5.272605 28 H 3.914286 6.211598 7.615503 7.287309 5.353348 29 H 2.735966 5.495293 7.357546 7.600140 6.132592 16 17 18 19 20 16 O 0.000000 17 C 3.802816 0.000000 18 C 3.720176 1.403259 0.000000 19 C 5.032764 2.427027 1.394057 0.000000 20 C 6.129625 2.807938 2.421080 1.397896 0.000000 21 C 6.182064 2.428545 2.791177 2.414965 1.395269 22 C 5.165101 1.397628 2.413957 2.786758 2.419228 23 H 5.604844 2.151551 3.399207 3.874108 3.403943 24 H 7.202895 3.408701 3.877711 3.402942 2.158036 25 H 7.122419 3.894260 3.404624 2.157585 1.086326 26 H 5.382249 3.409640 2.151302 1.086994 2.157628 27 H 2.926979 2.158047 1.087513 2.155332 3.406407 28 H 2.497099 2.169773 2.840376 4.157133 4.820974 29 H 3.782040 2.156869 3.434589 4.582878 4.815396 21 22 23 24 25 21 C 0.000000 22 C 1.397893 0.000000 23 H 2.157325 1.087356 0.000000 24 H 1.086560 2.153770 2.478667 0.000000 25 H 2.157579 3.405599 4.303546 2.491116 0.000000 26 H 3.400955 3.873743 4.961093 4.303248 2.485478 27 H 3.878537 3.399174 4.296737 4.965065 4.302323 28 H 4.459420 3.262584 3.503401 5.353393 5.885914 29 H 4.008878 2.613422 2.347792 4.678684 5.881785 26 27 28 29 26 H 0.000000 27 H 2.478188 0.000000 28 H 4.903831 2.764767 0.000000 29 H 5.542530 3.787867 1.771446 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201441 0.240555 1.486423 2 7 0 -0.122193 0.119077 0.882169 3 6 0 -0.983839 1.205502 0.658160 4 6 0 -2.220970 0.626722 0.076691 5 6 0 -3.391869 1.242067 -0.338949 6 6 0 -4.405697 0.421728 -0.856417 7 6 0 -4.237092 -0.964282 -0.947165 8 6 0 -3.047963 -1.577774 -0.523890 9 6 0 -2.052684 -0.758729 -0.016472 10 6 0 -0.700685 -1.096913 0.505519 11 8 0 -0.170710 -2.186466 0.625631 12 1 0 -2.909292 -2.652037 -0.593953 13 1 0 -5.037927 -1.573056 -1.355631 14 1 0 -5.335605 0.869306 -1.193463 15 1 0 -3.517584 2.317610 -0.264122 16 8 0 -0.714113 2.369038 0.897722 17 6 0 2.333538 0.133396 0.479221 18 6 0 2.451175 1.067917 -0.560957 19 6 0 3.506390 0.983692 -1.468054 20 6 0 4.460177 -0.031067 -1.346943 21 6 0 4.353627 -0.959054 -0.310477 22 6 0 3.291880 -0.877302 0.595125 23 1 0 3.205594 -1.605916 1.397634 24 1 0 5.088971 -1.752275 -0.207128 25 1 0 5.280651 -0.093951 -2.056149 26 1 0 3.587766 1.713297 -2.269683 27 1 0 1.722115 1.870357 -0.646078 28 1 0 1.210562 1.212360 1.990073 29 1 0 1.294091 -0.538568 2.245601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9697351 0.2447776 0.2256897 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.9000886294 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 -0.027940 0.001547 0.004346 Ang= -3.25 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. Inv3: Mode=1 IEnd= 16412763. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 6.24D-15 for 1966 497. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 756. Iteration 1 A^-1*A deviation from orthogonality is 8.36D-15 for 2302 359. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -783.469107360 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000737437 0.001040448 -0.000020717 2 7 0.003198299 0.000331077 -0.000123561 3 6 -0.001397748 0.001233280 -0.002837926 4 6 -0.001469691 -0.000708465 0.003246563 5 6 0.000466685 -0.000119916 0.000265354 6 6 0.000850504 0.000439841 -0.000289132 7 6 -0.000870827 -0.000101685 -0.000492873 8 6 -0.000523957 0.000079475 0.001049242 9 6 0.000638937 0.000609385 0.001066632 10 6 0.000026430 -0.002000284 -0.000400237 11 8 -0.001770517 -0.000062918 -0.000362779 12 1 -0.000001530 -0.000074932 0.000198084 13 1 0.000000930 -0.000203431 -0.000009106 14 1 0.000039526 -0.000047988 0.000055861 15 1 -0.000029890 0.000037409 0.000233731 16 8 0.001444724 0.000014409 0.000055586 17 6 0.002343454 0.000445252 -0.000508062 18 6 0.000506908 -0.001297414 -0.000734492 19 6 0.000323507 0.001141074 0.000767703 20 6 -0.000174866 -0.000108576 -0.000251495 21 6 -0.000401397 -0.000529911 0.000328622 22 6 -0.000615563 -0.000253365 -0.000011587 23 1 -0.000143729 0.000157397 -0.000212687 24 1 -0.000019490 0.000177329 -0.000116126 25 1 -0.000092315 0.000034448 -0.000215956 26 1 0.000004768 -0.000135107 -0.000065554 27 1 -0.000493857 0.000165448 0.000200017 28 1 -0.000810390 0.000461151 -0.000237917 29 1 -0.000291467 -0.000723432 -0.000577190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246563 RMS 0.000870424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003352198 RMS 0.000531799 Search for a local minimum. Step number 18 out of a maximum of 168 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 12 17 18 DE= -2.20D-04 DEPred=-1.93D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 7.4905D-01 1.3115D+00 Trust test= 1.14D+00 RLast= 4.37D-01 DXMaxT set to 7.49D-01 ITU= 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00291 0.01143 0.01900 0.02023 Eigenvalues --- 0.02493 0.02557 0.02607 0.02622 0.02629 Eigenvalues --- 0.02644 0.02683 0.02723 0.02736 0.02767 Eigenvalues --- 0.02780 0.02788 0.02801 0.02836 0.02864 Eigenvalues --- 0.02955 0.02960 0.03048 0.03392 0.05187 Eigenvalues --- 0.06440 0.10266 0.13855 0.15829 0.15885 Eigenvalues --- 0.15979 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16039 0.16057 0.20609 0.21979 0.22011 Eigenvalues --- 0.22387 0.22616 0.23374 0.23722 0.24586 Eigenvalues --- 0.24839 0.25225 0.25875 0.27130 0.27920 Eigenvalues --- 0.30812 0.31181 0.31288 0.31654 0.31794 Eigenvalues --- 0.31864 0.32215 0.32507 0.33006 0.33127 Eigenvalues --- 0.34326 0.35442 0.41273 0.42001 0.44310 Eigenvalues --- 0.46752 0.48155 0.48511 0.50063 0.51039 Eigenvalues --- 0.52161 0.52848 0.53829 0.54874 0.55852 Eigenvalues --- 0.57212 0.57382 0.58938 0.63800 0.99645 Eigenvalues --- 1.07885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-2.59739809D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.43498 -1.43498 Iteration 1 RMS(Cart)= 0.14262042 RMS(Int)= 0.01339269 Iteration 2 RMS(Cart)= 0.04385530 RMS(Int)= 0.00063436 Iteration 3 RMS(Cart)= 0.00111781 RMS(Int)= 0.00005048 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00005048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 0.00162 -0.00038 0.00420 0.00382 2.76301 R2 2.87063 -0.00041 -0.00321 0.00085 -0.00236 2.86827 R3 2.06850 -0.00073 0.00055 -0.00199 -0.00143 2.06707 R4 2.06315 0.00094 -0.00293 0.00205 -0.00088 2.06228 R5 2.65433 -0.00010 0.00479 -0.00355 0.00125 2.65558 R6 2.64234 0.00265 -0.01071 0.00635 -0.00433 2.63802 R7 2.80520 0.00335 -0.01418 0.01064 -0.00356 2.80164 R8 2.30202 0.00128 0.00002 0.00030 0.00032 2.30234 R9 2.62012 0.00041 -0.00034 0.00033 -0.00001 2.62011 R10 2.64324 -0.00011 0.00318 -0.00251 0.00064 2.64388 R11 2.65140 -0.00035 0.00119 -0.00078 0.00042 2.65182 R12 2.05120 0.00000 0.00063 -0.00043 0.00021 2.05141 R13 2.64406 0.00082 -0.00221 0.00152 -0.00069 2.64336 R14 2.05160 0.00006 0.00020 -0.00005 0.00015 2.05175 R15 2.65206 -0.00043 0.00226 -0.00144 0.00082 2.65289 R16 2.05171 0.00004 0.00027 -0.00013 0.00014 2.05186 R17 2.61772 0.00101 -0.00309 0.00218 -0.00091 2.61681 R18 2.05118 0.00001 0.00019 -0.00012 0.00007 2.05125 R19 2.81229 0.00205 -0.00367 0.00426 0.00059 2.81288 R20 2.30084 0.00166 0.00112 -0.00045 0.00068 2.30151 R21 2.65178 -0.00051 0.00320 -0.00090 0.00231 2.65409 R22 2.64114 0.00081 -0.00316 0.00091 -0.00224 2.63890 R23 2.63439 0.00046 -0.00221 0.00099 -0.00122 2.63317 R24 2.05510 -0.00021 0.00208 -0.00101 0.00106 2.05617 R25 2.64164 0.00066 0.00101 0.00042 0.00142 2.64306 R26 2.05412 -0.00014 0.00058 -0.00046 0.00012 2.05424 R27 2.63668 0.00027 -0.00088 0.00020 -0.00069 2.63598 R28 2.05286 0.00016 -0.00015 0.00024 0.00009 2.05295 R29 2.64163 -0.00004 0.00193 -0.00061 0.00132 2.64296 R30 2.05330 0.00006 0.00020 -0.00004 0.00016 2.05346 R31 2.05480 -0.00006 0.00027 -0.00053 -0.00026 2.05455 A1 1.97723 0.00116 -0.01817 0.00900 -0.00919 1.96805 A2 1.84610 0.00015 -0.00087 0.00411 0.00329 1.84939 A3 1.88108 -0.00029 -0.00156 -0.00326 -0.00484 1.87624 A4 1.94067 -0.00110 0.01275 -0.00976 0.00296 1.94363 A5 1.92566 -0.00011 0.00369 0.00033 0.00391 1.92957 A6 1.88906 0.00019 0.00458 -0.00048 0.00405 1.89310 A7 2.16248 0.00097 -0.00761 0.00652 -0.00130 2.16118 A8 2.16383 -0.00038 0.00710 -0.00559 0.00130 2.16514 A9 1.95615 -0.00059 0.00171 -0.00100 0.00061 1.95677 A10 1.84641 0.00044 -0.00025 0.00030 0.00006 1.84647 A11 2.17923 0.00030 -0.00316 0.00230 -0.00088 2.17835 A12 2.25747 -0.00074 0.00334 -0.00258 0.00075 2.25822 A13 2.27599 -0.00021 0.00231 -0.00187 0.00046 2.27645 A14 1.88811 -0.00009 -0.00029 0.00021 -0.00011 1.88800 A15 2.11909 0.00031 -0.00201 0.00166 -0.00035 2.11874 A16 2.05025 -0.00018 0.00153 -0.00117 0.00036 2.05061 A17 2.11402 0.00033 -0.00157 0.00149 -0.00008 2.11395 A18 2.11891 -0.00015 0.00004 -0.00032 -0.00028 2.11863 A19 2.11300 0.00007 -0.00035 0.00015 -0.00021 2.11279 A20 2.08562 -0.00003 -0.00080 0.00051 -0.00029 2.08533 A21 2.08457 -0.00004 0.00115 -0.00066 0.00049 2.08506 A22 2.11247 0.00013 -0.00049 0.00043 -0.00006 2.11241 A23 2.08398 -0.00000 0.00036 -0.00014 0.00021 2.08419 A24 2.08673 -0.00013 0.00012 -0.00027 -0.00015 2.08657 A25 2.04969 -0.00013 0.00097 -0.00069 0.00028 2.04997 A26 2.11931 -0.00014 0.00077 -0.00076 0.00001 2.11932 A27 2.11418 0.00027 -0.00175 0.00147 -0.00028 2.11389 A28 2.12187 -0.00020 0.00035 -0.00036 -0.00002 2.12186 A29 1.88707 -0.00003 0.00030 -0.00069 -0.00040 1.88666 A30 2.27425 0.00022 -0.00065 0.00106 0.00042 2.27466 A31 1.84701 0.00027 -0.00120 0.00106 -0.00015 1.84686 A32 2.17920 0.00032 0.00092 -0.00004 0.00078 2.17999 A33 2.25673 -0.00058 -0.00001 -0.00036 -0.00045 2.25628 A34 2.10247 -0.00017 -0.01523 0.00383 -0.01150 2.09097 A35 2.10255 0.00020 0.01268 -0.00304 0.00954 2.11208 A36 2.07783 -0.00002 0.00290 -0.00058 0.00228 2.08011 A37 2.10081 0.00036 -0.00196 0.00113 -0.00082 2.09999 A38 2.08658 0.00002 -0.00581 0.00106 -0.00480 2.08178 A39 2.09566 -0.00038 0.00760 -0.00196 0.00559 2.10124 A40 2.09895 -0.00040 -0.00020 -0.00104 -0.00123 2.09772 A41 2.08976 0.00019 0.00134 0.00059 0.00193 2.09169 A42 2.09446 0.00021 -0.00114 0.00044 -0.00070 2.09376 A43 2.08870 0.00009 0.00140 0.00009 0.00148 2.09018 A44 2.09530 0.00010 -0.00229 0.00128 -0.00101 2.09429 A45 2.09918 -0.00019 0.00088 -0.00136 -0.00048 2.09870 A46 2.09479 0.00005 -0.00047 0.00043 -0.00005 2.09475 A47 2.09962 -0.00022 0.00176 -0.00147 0.00029 2.09990 A48 2.08875 0.00017 -0.00129 0.00107 -0.00022 2.08852 A49 2.10525 -0.00007 -0.00168 0.00001 -0.00165 2.10360 A50 2.08445 0.00033 -0.00110 0.00117 0.00006 2.08451 A51 2.09348 -0.00026 0.00278 -0.00118 0.00159 2.09507 D1 -1.81656 0.00062 0.05703 -0.00526 0.05179 -1.76477 D2 1.36913 0.00051 0.02738 -0.00306 0.02435 1.39348 D3 0.31347 0.00005 0.06133 -0.00917 0.05218 0.36564 D4 -2.78403 -0.00005 0.03168 -0.00696 0.02474 -2.75929 D5 2.33101 0.00021 0.06545 -0.00923 0.05617 2.38718 D6 -0.76648 0.00010 0.03579 -0.00703 0.02873 -0.73775 D7 1.07624 -0.00000 0.24492 0.00205 0.24697 1.32321 D8 -2.09360 0.00025 0.25751 0.01075 0.26823 -1.82537 D9 -1.00010 -0.00021 0.24931 -0.00246 0.24692 -0.75318 D10 2.11324 0.00004 0.26191 0.00623 0.26818 2.38142 D11 -3.09632 0.00035 0.23297 0.00430 0.23725 -2.85908 D12 0.01702 0.00060 0.24556 0.01299 0.25851 0.27553 D13 -3.10930 -0.00011 -0.01028 -0.01008 -0.02024 -3.12953 D14 0.04447 -0.00036 -0.00333 -0.01185 -0.01510 0.02937 D15 -0.00717 -0.00002 0.01648 -0.01218 0.00432 -0.00284 D16 -3.13658 -0.00026 0.02343 -0.01396 0.00946 -3.12713 D17 3.10954 0.00028 0.00894 0.01407 0.02314 3.13268 D18 -0.01061 -0.00018 0.02851 -0.01633 0.01227 0.00167 D19 0.00744 0.00014 -0.01728 0.01586 -0.00142 0.00602 D20 -3.11270 -0.00031 0.00229 -0.01455 -0.01228 -3.12499 D21 -3.13583 -0.00009 -0.00881 0.00541 -0.00339 -3.13922 D22 0.00390 -0.00012 -0.00888 0.00319 -0.00566 -0.00177 D23 -0.00716 0.00018 -0.01622 0.00734 -0.00886 -0.01602 D24 3.13257 0.00015 -0.01630 0.00513 -0.01113 3.12144 D25 3.14094 -0.00011 0.00102 -0.00414 -0.00311 3.13783 D26 -0.00252 -0.00005 -0.00111 -0.00188 -0.00298 -0.00550 D27 0.00142 -0.00007 0.00110 -0.00167 -0.00058 0.00084 D28 3.14115 -0.00002 -0.00103 0.00059 -0.00045 3.14070 D29 3.14007 0.00016 -0.00270 0.00666 0.00397 -3.13915 D30 0.00048 0.00021 -0.00130 0.00619 0.00488 0.00536 D31 -0.00319 0.00013 -0.00276 0.00469 0.00194 -0.00125 D32 3.14041 0.00018 -0.00136 0.00421 0.00286 -3.13992 D33 0.00038 -0.00000 0.00021 -0.00086 -0.00065 -0.00027 D34 -3.13949 -0.00003 0.00203 -0.00150 0.00053 -3.13896 D35 -3.13934 -0.00006 0.00235 -0.00313 -0.00078 -3.14013 D36 0.00397 -0.00009 0.00416 -0.00377 0.00040 0.00437 D37 -0.00052 0.00003 0.00006 0.00053 0.00060 0.00008 D38 -3.13745 -0.00010 0.00534 -0.00362 0.00172 -3.13573 D39 3.13935 0.00005 -0.00175 0.00117 -0.00058 3.13877 D40 0.00242 -0.00007 0.00352 -0.00299 0.00054 0.00296 D41 -0.00113 0.00003 -0.00160 0.00230 0.00070 -0.00043 D42 -3.13857 -0.00011 0.00381 -0.00360 0.00021 -3.13836 D43 3.13580 0.00016 -0.00689 0.00646 -0.00043 3.13538 D44 -0.00164 0.00001 -0.00147 0.00056 -0.00091 -0.00255 D45 0.00294 -0.00011 0.00293 -0.00486 -0.00194 0.00100 D46 -3.14114 -0.00017 0.00118 -0.00427 -0.00308 3.13896 D47 3.14040 0.00004 -0.00247 0.00102 -0.00146 3.13894 D48 -0.00369 -0.00003 -0.00422 0.00161 -0.00260 -0.00629 D49 -0.00469 -0.00022 0.01099 -0.01329 -0.00228 -0.00697 D50 3.11416 0.00028 -0.00976 0.01896 0.00925 3.12341 D51 3.13913 -0.00016 0.01256 -0.01382 -0.00126 3.13788 D52 -0.02520 0.00034 -0.00819 0.01843 0.01027 -0.01493 D53 3.11873 0.00025 0.01423 0.00511 0.01918 3.13791 D54 -0.00504 -0.00004 0.03089 -0.00941 0.02131 0.01627 D55 0.00499 -0.00000 0.00160 -0.00342 -0.00181 0.00318 D56 -3.11878 -0.00029 0.01826 -0.01794 0.00031 -3.11847 D57 -3.11379 -0.00025 -0.01327 -0.00623 -0.01972 -3.13351 D58 0.03000 -0.00021 -0.01487 -0.00383 -0.01886 0.01113 D59 -0.00005 -0.00000 -0.00124 0.00241 0.00119 0.00114 D60 -3.13945 0.00004 -0.00284 0.00482 0.00204 -3.13740 D61 -0.00353 -0.00005 0.00118 -0.00028 0.00087 -0.00266 D62 -3.14119 -0.00003 0.00071 0.00026 0.00098 -3.14022 D63 3.12015 0.00025 -0.01561 0.01434 -0.00138 3.11876 D64 -0.01752 0.00027 -0.01608 0.01488 -0.00128 -0.01880 D65 -0.00291 0.00011 -0.00432 0.00503 0.00071 -0.00220 D66 3.14079 0.00007 -0.00239 0.00332 0.00094 -3.14146 D67 3.13474 0.00009 -0.00384 0.00449 0.00061 3.13536 D68 -0.00474 0.00005 -0.00191 0.00278 0.00084 -0.00390 D69 0.00782 -0.00011 0.00468 -0.00603 -0.00133 0.00649 D70 3.14098 -0.00001 0.00402 -0.00253 0.00147 -3.14073 D71 -3.13588 -0.00008 0.00275 -0.00432 -0.00156 -3.13744 D72 -0.00273 0.00002 0.00208 -0.00081 0.00124 -0.00148 D73 -0.00636 0.00006 -0.00190 0.00231 0.00038 -0.00598 D74 3.13302 0.00002 -0.00031 -0.00010 -0.00048 3.13254 D75 -3.13957 -0.00004 -0.00126 -0.00115 -0.00241 3.14120 D76 -0.00019 -0.00008 0.00034 -0.00357 -0.00327 -0.00346 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.825207 0.001800 NO RMS Displacement 0.182078 0.001200 NO Predicted change in Energy=-1.657554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328881 0.170502 0.086276 2 7 0 0.177188 0.104354 1.539000 3 6 0 1.151720 0.549468 2.448372 4 6 0 0.597644 0.281169 3.797079 5 6 0 1.132724 0.522146 5.053268 6 6 0 0.360251 0.158695 6.166995 7 6 0 -0.901683 -0.424184 6.010682 8 6 0 -1.435042 -0.663987 4.734433 9 6 0 -0.664966 -0.301284 3.642197 10 6 0 -0.941705 -0.424540 2.184837 11 8 0 -1.915556 -0.891295 1.621764 12 1 0 -2.414790 -1.113182 4.605699 13 1 0 -1.479057 -0.689998 6.890985 14 1 0 0.747003 0.335125 7.166057 15 1 0 2.113244 0.973577 5.168269 16 8 0 2.211409 1.063184 2.136085 17 6 0 -0.422860 1.336125 -0.530166 18 6 0 0.089876 2.638317 -0.411964 19 6 0 -0.589112 3.715705 -0.977485 20 6 0 -1.785999 3.507316 -1.670485 21 6 0 -2.297337 2.215625 -1.796280 22 6 0 -1.617989 1.135329 -1.223997 23 1 0 -2.020650 0.129498 -1.314630 24 1 0 -3.226063 2.043266 -2.333454 25 1 0 -2.312668 4.349596 -2.110243 26 1 0 -0.184591 4.720206 -0.882419 27 1 0 1.032061 2.793898 0.109563 28 1 0 1.403959 0.246092 -0.100778 29 1 0 -0.027751 -0.775629 -0.324338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462120 0.000000 3 C 2.529857 1.405275 0.000000 4 C 3.722168 2.303685 1.482563 0.000000 5 C 5.043890 3.665744 2.605108 1.386503 0.000000 6 C 6.080811 4.631933 3.821947 2.384923 1.403282 7 C 6.080010 4.630254 4.225460 2.765057 2.439466 8 C 5.041147 3.660659 3.659219 2.429766 2.846399 9 C 3.722216 2.301565 2.334383 1.399079 2.429166 10 C 2.524366 1.395978 2.323913 2.338149 3.664337 11 O 2.919355 2.318996 3.488160 3.524605 4.802608 12 H 5.440658 4.195877 4.487589 3.416553 3.931853 13 H 7.093177 5.658435 5.309809 3.850728 3.415831 14 H 7.094027 5.660540 4.739861 3.372719 2.155837 15 H 5.445689 4.204219 2.915859 2.157924 1.085557 16 O 2.922757 2.326783 1.218346 2.444317 3.156935 17 C 1.517825 2.481686 3.459743 4.569399 5.852959 18 C 2.528928 3.199195 3.697611 4.850775 5.952686 19 C 3.813497 4.467859 4.979162 6.000074 7.038005 20 C 4.323570 5.072972 5.860379 6.781153 7.914483 21 C 3.824077 4.658845 5.717443 6.588528 7.845349 22 C 2.537324 3.452495 4.636898 5.554261 6.880877 23 H 2.735785 3.601990 4.939686 5.745262 7.116745 24 H 4.690412 5.507940 6.652991 7.437013 8.710712 25 H 5.409927 6.126862 6.871968 7.740702 8.822471 26 H 4.679939 5.224963 5.502268 6.497280 7.388600 27 H 2.716102 3.163502 3.243735 4.483336 5.441618 28 H 1.093844 2.052786 2.579502 3.980536 5.168555 29 H 1.091309 2.070845 3.291650 4.300467 5.652395 6 7 8 9 10 6 C 0.000000 7 C 1.398806 0.000000 8 C 2.439695 1.403847 0.000000 9 C 2.763558 2.383455 1.384756 0.000000 10 C 4.229992 3.826054 2.607903 1.488514 0.000000 11 O 5.190462 4.528657 3.157732 2.448313 1.217907 12 H 3.428727 2.176738 1.085475 2.156246 2.916295 13 H 2.151162 1.085795 2.157158 3.371716 4.744159 14 H 1.085739 2.151653 3.416481 3.849190 5.314262 15 H 2.175884 3.428291 3.931941 3.416521 4.493140 16 O 4.526933 5.188073 4.799076 3.521885 3.486807 17 C 6.844820 6.790482 5.721972 4.488690 3.277252 18 C 7.035931 7.184183 6.302062 5.064312 4.145917 19 C 8.037239 8.128398 7.247297 6.122370 5.221708 20 C 8.788956 8.674043 7.651530 6.632250 5.570981 21 C 8.643350 8.358534 7.189293 6.210998 4.965632 22 C 7.713236 7.435439 6.226869 5.162553 3.809291 23 H 7.851386 7.430938 6.128925 5.156897 3.703694 24 H 9.416523 9.006423 7.777661 6.911190 5.632345 25 H 9.655093 9.525192 8.529703 7.578666 6.566554 26 H 8.414183 8.630980 7.880494 6.776302 6.037358 27 H 6.639888 6.994185 6.279569 4.993952 4.308231 28 H 6.354679 6.566216 5.680443 4.311605 3.343041 29 H 6.569697 6.404666 5.252057 4.045300 2.693425 11 12 13 14 15 11 O 0.000000 12 H 3.033535 0.000000 13 H 5.291100 2.505437 0.000000 14 H 6.271564 4.318561 2.466149 0.000000 15 H 5.682136 5.017383 4.317390 2.503076 0.000000 16 O 4.595253 5.677788 6.269151 5.289156 3.035096 17 C 3.438073 6.028598 7.764934 7.848721 6.247833 18 C 4.540481 6.747150 8.177548 7.947510 6.164769 19 C 5.453439 7.604156 9.061735 8.918004 7.252054 20 C 5.495768 7.818878 9.539938 9.724370 8.269975 21 C 4.634840 7.216654 9.196782 9.650273 8.336717 22 C 3.506295 6.298892 8.318897 8.753657 7.403332 23 H 3.110542 6.062169 8.264201 8.923242 7.734955 24 H 5.096355 7.666366 9.778192 10.437611 9.269751 25 H 6.446124 8.657728 10.349615 10.560649 9.163130 26 H 6.384052 8.313942 9.558858 9.212750 7.478509 27 H 4.955386 6.881954 8.026888 7.478030 5.483888 28 H 3.908961 6.211392 7.620551 7.297014 5.366114 29 H 2.713761 5.487911 7.360334 7.611835 6.149172 16 17 18 19 20 16 O 0.000000 17 C 3.758026 0.000000 18 C 3.670763 1.404483 0.000000 19 C 4.957126 2.426960 1.393414 0.000000 20 C 6.036806 2.805806 2.420318 1.398648 0.000000 21 C 6.092652 2.426980 2.791735 2.416340 1.394903 22 C 5.095061 1.396444 2.415610 2.788853 2.419484 23 H 5.539813 2.150411 3.400485 3.876061 3.404607 24 H 7.106577 3.407323 3.878358 3.404294 2.157951 25 H 7.021331 3.892175 3.403652 2.157685 1.086372 26 H 5.312814 3.410698 2.151958 1.087058 2.157929 27 H 2.914279 2.156652 1.088076 2.158612 3.408666 28 H 2.514592 2.170210 2.747069 4.096237 4.824458 29 H 3.801151 2.158236 3.417096 4.573162 4.821532 21 22 23 24 25 21 C 0.000000 22 C 1.398593 0.000000 23 H 2.158812 1.087219 0.000000 24 H 1.086645 2.154332 2.480631 0.000000 25 H 2.156998 3.405808 4.304358 2.490637 0.000000 26 H 3.401729 3.875906 4.963116 4.303727 2.484676 27 H 3.879630 3.398823 4.294927 4.966227 4.305224 28 H 4.522541 3.344328 3.635241 5.445345 5.889823 29 H 4.033019 2.643862 2.402412 4.712953 5.888824 26 27 28 29 26 H 0.000000 27 H 2.484942 0.000000 28 H 4.811668 2.583382 0.000000 29 H 5.526324 3.748733 1.773044 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203825 0.240121 1.521697 2 7 0 -0.121318 0.121669 0.915267 3 6 0 -0.951241 1.218808 0.628367 4 6 0 -2.188359 0.647216 0.044573 5 6 0 -3.336307 1.272109 -0.418154 6 6 0 -4.357258 0.455850 -0.928626 7 6 0 -4.217336 -0.935400 -0.967415 8 6 0 -3.050930 -1.558859 -0.496689 9 6 0 -2.049472 -0.744378 0.004559 10 6 0 -0.717891 -1.092657 0.571364 11 8 0 -0.212273 -2.188513 0.734908 12 1 0 -2.934323 -2.637642 -0.526465 13 1 0 -5.021959 -1.541180 -1.373081 14 1 0 -5.269317 0.911501 -1.301936 15 1 0 -3.439677 2.352200 -0.384225 16 8 0 -0.654795 2.384552 0.822088 17 6 0 2.326665 0.118542 0.507676 18 6 0 2.615453 1.195327 -0.346554 19 6 0 3.646727 1.096994 -1.278438 20 6 0 4.404652 -0.075097 -1.367697 21 6 0 4.126459 -1.145872 -0.518107 22 6 0 3.087871 -1.048400 0.413502 23 1 0 2.865318 -1.885909 1.070080 24 1 0 4.710102 -2.060441 -0.579113 25 1 0 5.208029 -0.148255 -2.095321 26 1 0 3.864425 1.935640 -1.934927 27 1 0 2.037587 2.113179 -0.259792 28 1 0 1.220659 1.213723 2.020005 29 1 0 1.287773 -0.538632 2.281600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9399930 0.2503926 0.2279029 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1197.5184408351 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999936 -0.007293 0.002145 0.008423 Ang= -1.30 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. Inv3: Mode=1 IEnd= 16384707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1956 497. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 174. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-13 for 1910 1860. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -783.469323125 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001428561 0.000383248 0.000101423 2 7 0.004489838 0.000286829 -0.000075043 3 6 -0.001403241 0.001975922 -0.004261354 4 6 -0.001908446 -0.001157389 0.004134871 5 6 0.000485262 -0.000040015 0.000322099 6 6 0.001041012 0.000636647 -0.000318731 7 6 -0.001167128 -0.000146276 -0.000660054 8 6 -0.000608300 -0.000151291 0.001354659 9 6 0.000949646 0.000256082 0.001071790 10 6 -0.000694158 -0.000929041 -0.000002414 11 8 -0.001833305 -0.000845166 -0.000366022 12 1 0.000020496 -0.000104046 0.000239464 13 1 0.000050540 -0.000218514 -0.000050484 14 1 0.000006086 -0.000095856 0.000018780 15 1 -0.000113050 0.000023978 0.000220130 16 8 0.001524578 -0.000297836 0.000210564 17 6 0.004413369 0.001920730 -0.000124595 18 6 0.000246435 -0.002207857 -0.001026740 19 6 -0.000051789 0.001567590 0.000214480 20 6 0.000164029 0.000389223 0.000124449 21 6 -0.000223024 -0.001161904 0.000754271 22 6 -0.001593645 -0.000390690 -0.000761353 23 1 -0.000049103 0.000291204 -0.000089504 24 1 0.000040702 0.000210406 -0.000146709 25 1 -0.000114019 0.000022700 -0.000239134 26 1 0.000045839 -0.000189947 -0.000106608 27 1 -0.000987977 0.000419169 0.000340902 28 1 -0.001002240 0.000518575 -0.000319600 29 1 -0.000299846 -0.000966474 -0.000559534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489838 RMS 0.001204548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388100 RMS 0.000690801 Search for a local minimum. Step number 19 out of a maximum of 168 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 18 19 DE= -2.16D-04 DEPred=-1.66D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 1.2597D+00 1.9064D+00 Trust test= 1.30D+00 RLast= 6.35D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00264 0.01138 0.01893 0.02018 Eigenvalues --- 0.02480 0.02554 0.02613 0.02626 0.02635 Eigenvalues --- 0.02663 0.02693 0.02735 0.02767 0.02777 Eigenvalues --- 0.02783 0.02795 0.02817 0.02848 0.02930 Eigenvalues --- 0.02953 0.02992 0.03077 0.03336 0.05223 Eigenvalues --- 0.06452 0.10104 0.13692 0.15786 0.15913 Eigenvalues --- 0.15976 0.15997 0.16000 0.16007 0.16010 Eigenvalues --- 0.16039 0.16044 0.20575 0.21932 0.22011 Eigenvalues --- 0.22157 0.22618 0.23379 0.23885 0.24582 Eigenvalues --- 0.24837 0.25147 0.25905 0.27207 0.28622 Eigenvalues --- 0.30940 0.31179 0.31289 0.31648 0.31710 Eigenvalues --- 0.31811 0.32209 0.32511 0.33007 0.33163 Eigenvalues --- 0.34324 0.35445 0.41227 0.41954 0.44307 Eigenvalues --- 0.46126 0.48191 0.48520 0.50220 0.51124 Eigenvalues --- 0.52043 0.52683 0.53801 0.54908 0.56015 Eigenvalues --- 0.56793 0.57255 0.57826 0.59108 0.97921 Eigenvalues --- 1.06728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-3.38410035D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86174 2.05864 -1.92038 Iteration 1 RMS(Cart)= 0.15878858 RMS(Int)= 0.02100537 Iteration 2 RMS(Cart)= 0.07244087 RMS(Int)= 0.00177158 Iteration 3 RMS(Cart)= 0.00300857 RMS(Int)= 0.00014706 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00014704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76301 0.00177 -0.00103 0.00518 0.00415 2.76715 R2 2.86827 0.00017 -0.00397 0.00182 -0.00215 2.86612 R3 2.06707 -0.00090 0.00094 -0.00321 -0.00227 2.06480 R4 2.06228 0.00115 -0.00380 0.00344 -0.00036 2.06191 R5 2.65558 -0.00046 0.00623 -0.00483 0.00148 2.65707 R6 2.63802 0.00360 -0.01373 0.01085 -0.00281 2.63521 R7 2.80164 0.00439 -0.01849 0.01690 -0.00161 2.80002 R8 2.30234 0.00115 -0.00002 0.00069 0.00067 2.30301 R9 2.62011 0.00038 -0.00046 0.00084 0.00038 2.62049 R10 2.64388 -0.00019 0.00417 -0.00331 0.00075 2.64463 R11 2.65182 -0.00041 0.00154 -0.00135 0.00019 2.65201 R12 2.05141 -0.00007 0.00082 -0.00039 0.00043 2.05183 R13 2.64336 0.00098 -0.00286 0.00274 -0.00012 2.64324 R14 2.05175 0.00000 0.00024 0.00012 0.00036 2.05211 R15 2.65289 -0.00066 0.00291 -0.00224 0.00068 2.65357 R16 2.05186 -0.00001 0.00034 -0.00000 0.00034 2.05220 R17 2.61681 0.00126 -0.00401 0.00373 -0.00028 2.61653 R18 2.05125 -0.00000 0.00024 -0.00009 0.00016 2.05141 R19 2.81288 0.00213 -0.00500 0.00733 0.00230 2.81519 R20 2.30151 0.00196 0.00141 0.00016 0.00156 2.30307 R21 2.65409 -0.00092 0.00396 -0.00213 0.00188 2.65596 R22 2.63890 0.00165 -0.00392 0.00257 -0.00131 2.63759 R23 2.63317 0.00094 -0.00278 0.00253 -0.00025 2.63293 R24 2.05617 -0.00063 0.00263 -0.00177 0.00086 2.05703 R25 2.64306 0.00014 0.00116 0.00021 0.00134 2.64440 R26 2.05424 -0.00017 0.00076 -0.00064 0.00012 2.05436 R27 2.63598 0.00061 -0.00108 0.00126 0.00013 2.63612 R28 2.05295 0.00017 -0.00021 0.00054 0.00033 2.05328 R29 2.64296 -0.00047 0.00241 -0.00143 0.00097 2.64393 R30 2.05346 0.00000 0.00025 0.00010 0.00035 2.05381 R31 2.05455 -0.00024 0.00040 -0.00079 -0.00039 2.05416 A1 1.96805 0.00217 -0.02304 0.01400 -0.00909 1.95896 A2 1.84939 -0.00017 -0.00162 0.00684 0.00536 1.85474 A3 1.87624 -0.00058 -0.00141 -0.00597 -0.00745 1.86879 A4 1.94363 -0.00160 0.01665 -0.01523 0.00135 1.94498 A5 1.92957 -0.00014 0.00440 0.00122 0.00529 1.93486 A6 1.89310 0.00030 0.00557 -0.00083 0.00460 1.89770 A7 2.16118 0.00067 -0.01001 0.00958 -0.00109 2.16009 A8 2.16514 -0.00001 0.00932 -0.00813 0.00050 2.16564 A9 1.95677 -0.00066 0.00220 -0.00138 0.00045 1.95722 A10 1.84647 0.00041 -0.00035 0.00060 0.00034 1.84681 A11 2.17835 0.00041 -0.00411 0.00409 -0.00010 2.17825 A12 2.25822 -0.00081 0.00437 -0.00450 -0.00021 2.25801 A13 2.27645 -0.00024 0.00303 -0.00290 0.00017 2.27662 A14 1.88800 -0.00005 -0.00038 0.00012 -0.00031 1.88769 A15 2.11874 0.00030 -0.00265 0.00277 0.00013 2.11887 A16 2.05061 -0.00019 0.00200 -0.00193 0.00006 2.05067 A17 2.11395 0.00033 -0.00209 0.00276 0.00067 2.11462 A18 2.11863 -0.00014 0.00009 -0.00082 -0.00073 2.11790 A19 2.11279 0.00012 -0.00044 0.00025 -0.00020 2.11260 A20 2.08533 -0.00002 -0.00103 0.00072 -0.00031 2.08501 A21 2.08506 -0.00010 0.00147 -0.00096 0.00051 2.08557 A22 2.11241 0.00012 -0.00065 0.00085 0.00019 2.11260 A23 2.08419 0.00001 0.00045 -0.00021 0.00024 2.08442 A24 2.08657 -0.00013 0.00019 -0.00061 -0.00043 2.08614 A25 2.04997 -0.00018 0.00126 -0.00109 0.00016 2.05013 A26 2.11932 -0.00016 0.00103 -0.00140 -0.00037 2.11895 A27 2.11389 0.00034 -0.00231 0.00252 0.00021 2.11411 A28 2.12186 -0.00016 0.00047 -0.00084 -0.00035 2.12150 A29 1.88666 -0.00003 0.00045 -0.00062 -0.00023 1.88643 A30 2.27466 0.00019 -0.00092 0.00146 0.00058 2.27524 A31 1.84686 0.00034 -0.00159 0.00117 -0.00029 1.84657 A32 2.17999 0.00053 0.00112 0.00053 0.00163 2.18162 A33 2.25628 -0.00087 0.00006 -0.00133 -0.00129 2.25499 A34 2.09097 0.00120 -0.01879 0.00840 -0.01067 2.08030 A35 2.11208 -0.00084 0.01565 -0.00723 0.00811 2.12020 A36 2.08011 -0.00036 0.00356 -0.00108 0.00236 2.08247 A37 2.09999 0.00058 -0.00251 0.00251 0.00005 2.10004 A38 2.08178 0.00013 -0.00712 0.00148 -0.00574 2.07604 A39 2.10124 -0.00071 0.00940 -0.00354 0.00575 2.10699 A40 2.09772 -0.00037 -0.00010 -0.00223 -0.00231 2.09541 A41 2.09169 0.00013 0.00153 0.00120 0.00272 2.09441 A42 2.09376 0.00024 -0.00143 0.00104 -0.00040 2.09336 A43 2.09018 0.00000 0.00167 0.00009 0.00174 2.09192 A44 2.09429 0.00015 -0.00292 0.00202 -0.00089 2.09340 A45 2.09870 -0.00015 0.00125 -0.00211 -0.00085 2.09786 A46 2.09475 0.00018 -0.00063 0.00124 0.00061 2.09535 A47 2.09990 -0.00033 0.00232 -0.00273 -0.00042 2.09949 A48 2.08852 0.00015 -0.00170 0.00152 -0.00018 2.08834 A49 2.10360 -0.00003 -0.00203 -0.00049 -0.00244 2.10116 A50 2.08451 0.00021 -0.00148 0.00182 0.00030 2.08481 A51 2.09507 -0.00018 0.00351 -0.00134 0.00213 2.09720 D1 -1.76477 0.00090 0.06916 0.03056 0.09978 -1.66499 D2 1.39348 0.00083 0.03327 0.02462 0.05801 1.45149 D3 0.36564 0.00011 0.07487 0.02470 0.09958 0.46522 D4 -2.75929 0.00003 0.03897 0.01876 0.05780 -2.70148 D5 2.38718 0.00010 0.07982 0.02428 0.10395 2.49113 D6 -0.73775 0.00002 0.04393 0.01834 0.06217 -0.67558 D7 1.32321 -0.00022 0.29362 -0.01012 0.28352 1.60672 D8 -1.82537 -0.00001 0.30754 0.00546 0.31291 -1.51246 D9 -0.75318 -0.00036 0.29951 -0.01778 0.28191 -0.47127 D10 2.38142 -0.00016 0.31343 -0.00220 0.31130 2.69273 D11 -2.85908 0.00042 0.27897 -0.00738 0.27155 -2.58753 D12 0.27553 0.00062 0.29289 0.00820 0.30094 0.57647 D13 -3.12953 0.00008 -0.01096 -0.01593 -0.02653 3.12712 D14 0.02937 -0.00046 -0.00237 -0.02643 -0.02855 0.00081 D15 -0.00284 0.00015 0.02146 -0.01069 0.01082 0.00798 D16 -3.12713 -0.00039 0.03005 -0.02120 0.00880 -3.11833 D17 3.13268 -0.00003 0.00876 0.02023 0.02936 -3.12115 D18 0.00167 0.00001 0.03645 -0.01448 0.02228 0.02395 D19 0.00602 -0.00011 -0.02293 0.01481 -0.00812 -0.00210 D20 -3.12499 -0.00006 0.00476 -0.01990 -0.01520 -3.14018 D21 -3.13922 -0.00019 -0.01132 0.00337 -0.00791 3.13606 D22 -0.00177 -0.00014 -0.01110 0.00181 -0.00922 -0.01099 D23 -0.01602 0.00040 -0.02049 0.01465 -0.00576 -0.02177 D24 3.12144 0.00046 -0.02027 0.01309 -0.00707 3.11436 D25 3.13783 -0.00002 0.00180 -0.00445 -0.00265 3.13518 D26 -0.00550 0.00003 -0.00107 -0.00126 -0.00232 -0.00782 D27 0.00084 -0.00008 0.00155 -0.00270 -0.00118 -0.00034 D28 3.14070 -0.00003 -0.00132 0.00049 -0.00085 3.13985 D29 -3.13915 0.00003 -0.00417 0.00762 0.00347 -3.13568 D30 0.00536 0.00008 -0.00242 0.00694 0.00452 0.00988 D31 -0.00125 0.00008 -0.00397 0.00621 0.00229 0.00105 D32 -3.13992 0.00012 -0.00222 0.00554 0.00334 -3.13658 D33 -0.00027 0.00003 0.00037 -0.00081 -0.00044 -0.00071 D34 -3.13896 -0.00004 0.00264 -0.00268 -0.00003 -3.13900 D35 -3.14013 -0.00002 0.00325 -0.00402 -0.00077 -3.14090 D36 0.00437 -0.00009 0.00552 -0.00588 -0.00037 0.00400 D37 0.00008 0.00002 0.00000 0.00102 0.00103 0.00111 D38 -3.13573 -0.00014 0.00691 -0.00617 0.00075 -3.13499 D39 3.13877 0.00009 -0.00227 0.00289 0.00062 3.13939 D40 0.00296 -0.00007 0.00464 -0.00431 0.00034 0.00329 D41 -0.00043 -0.00002 -0.00224 0.00226 0.00002 -0.00041 D42 -3.13836 -0.00012 0.00508 -0.00563 -0.00056 -3.13891 D43 3.13538 0.00014 -0.00916 0.00946 0.00031 3.13568 D44 -0.00255 0.00004 -0.00184 0.00158 -0.00027 -0.00282 D45 0.00100 -0.00003 0.00419 -0.00580 -0.00165 -0.00065 D46 3.13896 -0.00008 0.00201 -0.00497 -0.00296 3.13600 D47 3.13894 0.00007 -0.00311 0.00205 -0.00108 3.13786 D48 -0.00629 0.00002 -0.00529 0.00288 -0.00239 -0.00868 D49 -0.00697 0.00001 0.01502 -0.01317 0.00191 -0.00507 D50 3.12341 -0.00002 -0.01434 0.02362 0.00941 3.13282 D51 3.13788 0.00006 0.01698 -0.01392 0.00309 3.14096 D52 -0.01493 0.00003 -0.01238 0.02287 0.01059 -0.00433 D53 3.13791 0.00020 0.01640 0.00994 0.02587 -3.11941 D54 0.01627 -0.00023 0.03839 -0.01591 0.02199 0.03826 D55 0.00318 0.00001 0.00239 -0.00533 -0.00291 0.00027 D56 -3.11847 -0.00043 0.02439 -0.03117 -0.00678 -3.12525 D57 -3.13351 -0.00024 -0.01504 -0.01191 -0.02754 3.12213 D58 0.01113 -0.00017 -0.01729 -0.00781 -0.02558 -0.01444 D59 0.00114 -0.00003 -0.00182 0.00361 0.00183 0.00297 D60 -3.13740 0.00004 -0.00408 0.00771 0.00380 -3.13360 D61 -0.00266 -0.00004 0.00146 -0.00033 0.00105 -0.00161 D62 -3.14022 -0.00002 0.00081 -0.00052 0.00032 -3.13989 D63 3.11876 0.00041 -0.02070 0.02586 0.00486 3.12363 D64 -0.01880 0.00043 -0.02135 0.02567 0.00414 -0.01466 D65 -0.00220 0.00009 -0.00589 0.00776 0.00191 -0.00029 D66 -3.14146 0.00009 -0.00333 0.00462 0.00133 -3.14013 D67 3.13536 0.00008 -0.00523 0.00795 0.00264 3.13799 D68 -0.00390 0.00007 -0.00268 0.00481 0.00206 -0.00184 D69 0.00649 -0.00012 0.00645 -0.00947 -0.00297 0.00352 D70 -3.14073 0.00002 0.00517 -0.00345 0.00168 -3.13905 D71 -3.13744 -0.00011 0.00389 -0.00631 -0.00239 -3.13983 D72 -0.00148 0.00002 0.00261 -0.00029 0.00226 0.00078 D73 -0.00598 0.00009 -0.00260 0.00379 0.00110 -0.00489 D74 3.13254 0.00002 -0.00034 -0.00033 -0.00088 3.13165 D75 3.14120 -0.00005 -0.00135 -0.00218 -0.00352 3.13768 D76 -0.00346 -0.00012 0.00091 -0.00630 -0.00551 -0.00897 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 1.082862 0.001800 NO RMS Displacement 0.223421 0.001200 NO Predicted change in Energy=-7.201456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405985 0.181854 0.068319 2 7 0 0.221673 0.085206 1.517769 3 6 0 1.107323 0.642396 2.457005 4 6 0 0.534746 0.329155 3.787230 5 6 0 0.996598 0.631865 5.059240 6 6 0 0.222868 0.202767 6.148598 7 6 0 -0.969077 -0.502664 5.953363 8 6 0 -1.428348 -0.804865 4.661255 9 6 0 -0.657374 -0.377812 3.593376 10 6 0 -0.863882 -0.543006 2.127304 11 8 0 -1.769989 -1.103233 1.535333 12 1 0 -2.353746 -1.349832 4.502867 13 1 0 -1.550462 -0.816818 6.815130 14 1 0 0.553441 0.424703 7.158901 15 1 0 1.922917 1.179205 5.205105 16 8 0 2.117939 1.263293 2.177054 17 6 0 -0.366494 1.340530 -0.532582 18 6 0 0.266640 2.587524 -0.672257 19 6 0 -0.429009 3.674822 -1.196755 20 6 0 -1.764163 3.529231 -1.589644 21 6 0 -2.396798 2.293235 -1.455336 22 6 0 -1.698851 1.202784 -0.924975 23 1 0 -2.192914 0.241275 -0.810959 24 1 0 -3.432818 2.171650 -1.760428 25 1 0 -2.304473 4.378051 -1.999709 26 1 0 0.066337 4.636579 -1.303949 27 1 0 1.310366 2.684308 -0.378711 28 1 0 1.480635 0.289767 -0.097075 29 1 0 0.079069 -0.766872 -0.360148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464315 0.000000 3 C 2.531758 1.406059 0.000000 4 C 3.724054 2.303906 1.481709 0.000000 5 C 5.045853 3.666247 2.604611 1.386705 0.000000 6 C 6.083072 4.632321 3.821438 2.385225 1.403382 7 C 6.082196 4.630116 4.224585 2.765057 2.439363 8 C 5.043159 3.660095 3.658266 2.429744 2.846568 9 C 3.724244 2.301143 2.333736 1.399476 2.429780 10 C 2.525352 1.394494 2.323689 2.339269 3.665782 11 O 2.922061 2.319356 3.489359 3.526270 4.804424 12 H 5.443105 4.195585 4.487040 3.416800 3.932109 13 H 7.095385 5.658281 5.309084 3.850912 3.416042 14 H 7.096272 5.661069 4.739409 3.373076 2.155894 15 H 5.448153 4.205653 2.916403 2.158697 1.085783 16 O 2.923536 2.327739 1.218700 2.443722 3.156438 17 C 1.516685 2.475019 3.405461 4.527239 5.799027 18 C 2.520936 3.325632 3.779227 5.005910 6.099795 19 C 3.807683 4.547237 4.990580 6.079673 7.101368 20 C 4.320105 5.045875 5.740611 6.666051 7.760424 21 C 3.825578 4.535541 5.505502 6.319499 7.530936 22 C 2.541508 3.302179 4.430174 5.287444 6.588037 23 H 2.744255 3.358208 4.661765 5.347074 6.692144 24 H 4.694679 5.334335 6.382652 7.064904 8.276385 25 H 5.406606 6.097752 6.742238 7.612055 8.646372 26 H 4.673655 5.357351 5.584078 6.685313 7.575836 27 H 2.698151 3.396649 3.500275 4.848031 5.820850 28 H 1.092645 2.057803 2.605194 3.998010 5.190271 29 H 1.091118 2.067110 3.313562 4.313892 5.671692 6 7 8 9 10 6 C 0.000000 7 C 1.398743 0.000000 8 C 2.440087 1.404208 0.000000 9 C 2.764246 2.383754 1.384608 0.000000 10 C 4.231785 3.827718 2.609233 1.489732 0.000000 11 O 5.192237 4.530025 3.158659 2.449426 1.218734 12 H 3.428985 2.176911 1.085559 2.156310 2.917870 13 H 2.151399 1.085976 2.157367 3.371947 4.745743 14 H 1.085931 2.152067 3.417244 3.850074 5.316223 15 H 2.175724 3.428149 3.932338 3.417583 4.495011 16 O 4.526496 5.187367 4.798404 3.521585 3.486610 17 C 6.802942 6.769635 5.718933 4.478934 3.296983 18 C 7.225859 7.414519 6.544282 5.276613 4.349234 19 C 8.150725 8.298629 7.441945 6.278643 5.387815 20 C 8.654134 8.589836 7.613861 6.584350 5.586530 21 C 8.309784 8.046382 6.924508 5.970728 4.819690 22 C 7.397869 7.124090 5.942204 4.898822 3.614051 23 H 7.367015 6.914281 5.623530 4.705244 3.318857 24 H 8.932706 8.527869 7.356327 6.547218 5.392889 25 H 9.498176 9.426347 8.485202 7.524212 6.582123 26 H 8.673156 8.952791 8.211397 7.046394 6.282269 27 H 7.067281 7.446329 6.713877 5.387584 4.628501 28 H 6.371654 6.575473 5.683494 4.316964 3.337384 29 H 6.582146 6.405375 5.242922 4.040306 2.669586 11 12 13 14 15 11 O 0.000000 12 H 3.034442 0.000000 13 H 5.292115 2.505181 0.000000 14 H 6.273550 4.319170 2.466974 0.000000 15 H 5.684567 5.017870 4.317482 2.502410 0.000000 16 O 4.596546 5.677481 6.268634 5.288637 3.035489 17 C 3.495433 6.045078 7.748858 7.800252 6.179683 18 C 4.758466 7.010785 8.423323 8.129396 6.266578 19 C 5.665010 7.838205 9.253258 9.019172 7.262470 20 C 5.587955 7.827615 9.464356 9.567989 8.079962 21 C 4.568697 6.983837 8.876335 9.295182 8.016388 22 C 3.372817 6.033755 8.000627 8.427768 7.120087 23 H 2.737089 5.549255 7.725900 8.431772 7.349341 24 H 4.934765 7.265955 9.274395 9.924541 8.842370 25 H 6.544209 8.665712 10.259463 10.376741 8.944987 26 H 6.661761 8.684068 9.913275 9.465569 7.600533 27 H 5.243818 7.316407 8.496680 7.905337 5.815459 28 H 3.895095 6.208884 7.628280 7.316221 5.394426 29 H 2.669270 5.468761 7.358157 7.627645 6.177300 16 17 18 19 20 16 O 0.000000 17 C 3.677024 0.000000 18 C 3.646844 1.405476 0.000000 19 C 4.866724 2.427746 1.393285 0.000000 20 C 5.864572 2.803795 2.419209 1.399355 0.000000 21 C 5.885397 2.425131 2.791724 2.418231 1.394974 22 C 4.918753 1.395751 2.417545 2.792370 2.420414 23 H 5.343800 2.149806 3.401989 3.879361 3.405999 24 H 6.865842 3.405982 3.878539 3.405895 2.157917 25 H 6.834091 3.890342 3.402754 2.157923 1.086547 26 H 5.263602 3.412666 2.153551 1.087122 2.158372 27 H 3.033710 2.154362 1.088531 2.162345 3.410715 28 H 2.554520 2.169252 2.661636 4.039137 4.821887 29 H 3.836138 2.160881 3.374103 4.548263 4.833805 21 22 23 24 25 21 C 0.000000 22 C 1.399106 0.000000 23 H 2.160401 1.087014 0.000000 24 H 1.086831 2.154838 2.482983 0.000000 25 H 2.156693 3.406487 4.305635 2.489704 0.000000 26 H 3.403118 3.879491 4.966483 4.304456 2.484282 27 H 3.880094 3.398338 4.292810 4.966866 4.308533 28 H 4.570913 3.410007 3.742585 5.518174 5.887369 29 H 4.085782 2.712854 2.526163 4.788429 5.902514 26 27 28 29 26 H 0.000000 27 H 2.492996 0.000000 28 H 4.727742 2.417051 0.000000 29 H 5.485272 3.664299 1.774847 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214676 0.209532 1.561227 2 7 0 -0.116566 0.117354 0.958303 3 6 0 -0.877661 1.234080 0.570154 4 6 0 -2.130703 0.689270 -0.003021 5 6 0 -3.234818 1.339771 -0.532859 6 6 0 -4.285756 0.544429 -1.014983 7 6 0 -4.216926 -0.851600 -0.961630 8 6 0 -3.094680 -1.501213 -0.422774 9 6 0 -2.063705 -0.707562 0.050879 10 6 0 -0.764943 -1.084470 0.675747 11 8 0 -0.318252 -2.192814 0.915233 12 1 0 -3.033984 -2.584256 -0.380689 13 1 0 -5.042716 -1.441698 -1.347893 14 1 0 -5.164863 1.020569 -1.438903 15 1 0 -3.283319 2.423790 -0.571253 16 8 0 -0.521664 2.393619 0.688329 17 6 0 2.321269 0.066735 0.533903 18 6 0 2.846439 1.220604 -0.072847 19 6 0 3.844936 1.115037 -1.038819 20 6 0 4.331994 -0.143571 -1.408783 21 6 0 3.815929 -1.291992 -0.808152 22 6 0 2.810545 -1.185531 0.158991 23 1 0 2.400676 -2.079820 0.621435 24 1 0 4.190712 -2.272897 -1.088446 25 1 0 5.111656 -0.223641 -2.161312 26 1 0 4.248514 2.011100 -1.503610 27 1 0 2.471417 2.194987 0.235109 28 1 0 1.257397 1.179724 2.062001 29 1 0 1.280231 -0.576886 2.314744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9141477 0.2556828 0.2313665 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1199.5579454576 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999865 -0.004734 0.001001 0.015705 Ang= -1.88 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. Inv3: Mode=1 IEnd= 15759792. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 5.70D-15 for 2125 740. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 2252 355. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -783.469251684 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002723693 -0.000548226 0.000995922 2 7 0.004865459 0.000759224 -0.000243048 3 6 -0.000451419 0.002204103 -0.005141093 4 6 -0.002305770 -0.001475419 0.004425737 5 6 0.000413194 0.000059073 0.000254755 6 6 0.001012749 0.000741088 -0.000285994 7 6 -0.001289436 -0.000315043 -0.000763698 8 6 -0.000645818 -0.000329569 0.001538921 9 6 0.001175721 0.000108892 0.000780573 10 6 -0.001054492 -0.000631642 0.000774445 11 8 -0.001464126 -0.001240426 0.000087080 12 1 0.000087554 -0.000102490 0.000249013 13 1 0.000144859 -0.000163058 -0.000138941 14 1 -0.000066953 -0.000144214 -0.000085167 15 1 -0.000263024 -0.000038857 0.000097219 16 8 0.000718344 -0.000885729 0.000272681 17 6 0.007475199 0.004267191 0.000187719 18 6 -0.000639683 -0.003545548 -0.000720758 19 6 -0.000836064 0.001676551 -0.000675629 20 6 0.000972105 0.001135311 0.000204241 21 6 0.000346236 -0.001918675 0.001013891 22 6 -0.003344509 -0.000418642 -0.001553056 23 1 0.000144236 0.000496046 -0.000144188 24 1 0.000123488 0.000207964 -0.000092897 25 1 -0.000117197 -0.000028043 -0.000129904 26 1 0.000053076 -0.000287693 -0.000070643 27 1 -0.001394998 0.001176965 0.000329291 28 1 -0.000849618 0.000493076 -0.000730059 29 1 -0.000085421 -0.001252211 -0.000436415 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475199 RMS 0.001618189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785782 RMS 0.000927988 Search for a local minimum. Step number 20 out of a maximum of 168 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 19 20 DE= 7.14D-05 DEPred=-7.20D-05 R=-9.92D-01 Trust test=-9.92D-01 RLast= 7.53D-01 DXMaxT set to 6.30D-01 ITU= -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00265 0.01147 0.01945 0.02020 Eigenvalues --- 0.02469 0.02552 0.02613 0.02626 0.02635 Eigenvalues --- 0.02664 0.02690 0.02735 0.02768 0.02776 Eigenvalues --- 0.02783 0.02794 0.02815 0.02842 0.02894 Eigenvalues --- 0.02953 0.02992 0.03057 0.03340 0.05275 Eigenvalues --- 0.06505 0.10000 0.13616 0.15773 0.15935 Eigenvalues --- 0.15975 0.16000 0.16006 0.16009 0.16011 Eigenvalues --- 0.16039 0.16072 0.20573 0.21912 0.22011 Eigenvalues --- 0.22143 0.22617 0.23382 0.23897 0.24578 Eigenvalues --- 0.24840 0.25155 0.25909 0.27260 0.29114 Eigenvalues --- 0.31096 0.31267 0.31291 0.31654 0.31775 Eigenvalues --- 0.31854 0.32267 0.32543 0.33007 0.33207 Eigenvalues --- 0.34326 0.35546 0.41218 0.41924 0.44309 Eigenvalues --- 0.46437 0.48243 0.48531 0.50460 0.51341 Eigenvalues --- 0.51997 0.52641 0.53811 0.54868 0.56091 Eigenvalues --- 0.56767 0.57280 0.57704 0.59420 0.97800 Eigenvalues --- 1.06640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-5.39047649D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44542 0.55458 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11339820 RMS(Int)= 0.00439321 Iteration 2 RMS(Cart)= 0.00762957 RMS(Int)= 0.00002497 Iteration 3 RMS(Cart)= 0.00002882 RMS(Int)= 0.00001964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76715 0.00179 -0.00230 -0.00024 -0.00254 2.76461 R2 2.86612 0.00135 0.00119 0.00098 0.00217 2.86829 R3 2.06480 -0.00068 0.00126 -0.00097 0.00029 2.06509 R4 2.06191 0.00129 0.00020 0.00154 0.00174 2.06366 R5 2.65707 -0.00102 -0.00082 -0.00035 -0.00119 2.65588 R6 2.63521 0.00431 0.00156 0.00484 0.00637 2.64159 R7 2.80002 0.00479 0.00090 0.00569 0.00660 2.80662 R8 2.30301 0.00008 -0.00037 0.00042 0.00005 2.30306 R9 2.62049 0.00010 -0.00021 0.00074 0.00053 2.62103 R10 2.64463 -0.00052 -0.00042 -0.00023 -0.00062 2.64401 R11 2.65201 -0.00042 -0.00011 -0.00066 -0.00077 2.65124 R12 2.05183 -0.00023 -0.00024 0.00028 0.00004 2.05188 R13 2.64324 0.00093 0.00007 0.00146 0.00152 2.64476 R14 2.05211 -0.00013 -0.00020 0.00033 0.00013 2.05224 R15 2.65357 -0.00093 -0.00038 -0.00071 -0.00109 2.65248 R16 2.05220 -0.00014 -0.00019 0.00028 0.00009 2.05229 R17 2.61653 0.00133 0.00016 0.00172 0.00187 2.61840 R18 2.05141 -0.00006 -0.00009 0.00011 0.00002 2.05143 R19 2.81519 0.00155 -0.00128 0.00343 0.00215 2.81734 R20 2.30307 0.00162 -0.00087 0.00136 0.00050 2.30357 R21 2.65596 -0.00150 -0.00104 -0.00188 -0.00292 2.65304 R22 2.63759 0.00294 0.00073 0.00271 0.00343 2.64102 R23 2.63293 0.00139 0.00014 0.00221 0.00235 2.63528 R24 2.05703 -0.00114 -0.00048 -0.00067 -0.00114 2.05588 R25 2.64440 -0.00090 -0.00074 -0.00051 -0.00125 2.64315 R26 2.05436 -0.00022 -0.00007 -0.00015 -0.00022 2.05414 R27 2.63612 0.00083 -0.00007 0.00178 0.00171 2.63783 R28 2.05328 0.00009 -0.00018 0.00042 0.00024 2.05352 R29 2.64393 -0.00114 -0.00054 -0.00113 -0.00167 2.64226 R30 2.05381 -0.00011 -0.00020 0.00030 0.00011 2.05392 R31 2.05416 -0.00052 0.00022 -0.00019 0.00003 2.05418 A1 1.95896 0.00414 0.00504 0.00458 0.00962 1.96858 A2 1.85474 -0.00072 -0.00297 0.00315 0.00019 1.85493 A3 1.86879 -0.00114 0.00413 -0.00293 0.00119 1.86997 A4 1.94498 -0.00244 -0.00075 -0.00577 -0.00653 1.93845 A5 1.93486 -0.00024 -0.00293 0.00197 -0.00097 1.93390 A6 1.89770 0.00038 -0.00255 -0.00099 -0.00355 1.89415 A7 2.16009 -0.00039 0.00060 0.00136 0.00209 2.16218 A8 2.16564 0.00131 -0.00028 -0.00096 -0.00111 2.16453 A9 1.95722 -0.00091 -0.00025 -0.00068 -0.00086 1.95636 A10 1.84681 0.00042 -0.00019 0.00068 0.00046 1.84727 A11 2.17825 0.00011 0.00005 0.00159 0.00163 2.17988 A12 2.25801 -0.00052 0.00012 -0.00209 -0.00198 2.25602 A13 2.27662 -0.00024 -0.00009 -0.00088 -0.00099 2.27563 A14 1.88769 0.00003 0.00017 -0.00035 -0.00016 1.88753 A15 2.11887 0.00021 -0.00007 0.00124 0.00116 2.12003 A16 2.05067 -0.00017 -0.00003 -0.00085 -0.00088 2.04979 A17 2.11462 0.00022 -0.00037 0.00162 0.00124 2.11587 A18 2.11790 -0.00005 0.00041 -0.00077 -0.00036 2.11753 A19 2.11260 0.00015 0.00011 0.00013 0.00024 2.11284 A20 2.08501 0.00001 0.00017 0.00005 0.00022 2.08523 A21 2.08557 -0.00017 -0.00028 -0.00017 -0.00046 2.08511 A22 2.11260 0.00004 -0.00011 0.00057 0.00046 2.11306 A23 2.08442 0.00003 -0.00013 -0.00002 -0.00016 2.08427 A24 2.08614 -0.00007 0.00024 -0.00053 -0.00029 2.08585 A25 2.05013 -0.00022 -0.00009 -0.00042 -0.00050 2.04962 A26 2.11895 -0.00014 0.00021 -0.00079 -0.00058 2.11836 A27 2.11411 0.00036 -0.00012 0.00121 0.00109 2.11520 A28 2.12150 -0.00001 0.00019 -0.00067 -0.00048 2.12103 A29 1.88643 -0.00006 0.00013 0.00039 0.00052 1.88695 A30 2.27524 0.00007 -0.00032 0.00028 -0.00004 2.27520 A31 1.84657 0.00052 0.00016 -0.00007 0.00006 1.84663 A32 2.18162 0.00088 -0.00090 0.00168 0.00080 2.18241 A33 2.25499 -0.00140 0.00072 -0.00162 -0.00088 2.25410 A34 2.08030 0.00321 0.00592 0.00521 0.01119 2.09149 A35 2.12020 -0.00212 -0.00450 -0.00474 -0.00918 2.11101 A36 2.08247 -0.00108 -0.00131 -0.00056 -0.00184 2.08064 A37 2.10004 0.00087 -0.00003 0.00203 0.00198 2.10202 A38 2.07604 0.00066 0.00318 0.00064 0.00382 2.07986 A39 2.10699 -0.00152 -0.00319 -0.00250 -0.00569 2.10129 A40 2.09541 -0.00008 0.00128 -0.00168 -0.00039 2.09502 A41 2.09441 -0.00010 -0.00151 0.00080 -0.00071 2.09370 A42 2.09336 0.00017 0.00022 0.00089 0.00111 2.09447 A43 2.09192 -0.00025 -0.00096 -0.00008 -0.00104 2.09089 A44 2.09340 0.00026 0.00049 0.00072 0.00121 2.09461 A45 2.09786 -0.00000 0.00047 -0.00064 -0.00017 2.09769 A46 2.09535 0.00040 -0.00034 0.00137 0.00103 2.09639 A47 2.09949 -0.00043 0.00023 -0.00156 -0.00133 2.09816 A48 2.08834 0.00003 0.00010 0.00019 0.00029 2.08864 A49 2.10116 0.00014 0.00135 -0.00108 0.00026 2.10142 A50 2.08481 0.00006 -0.00017 0.00105 0.00089 2.08570 A51 2.09720 -0.00020 -0.00118 0.00002 -0.00115 2.09605 D1 -1.66499 0.00116 -0.05534 0.07073 0.01538 -1.64961 D2 1.45149 0.00129 -0.03217 0.05534 0.02316 1.47465 D3 0.46522 0.00014 -0.05522 0.06844 0.01322 0.47844 D4 -2.70148 0.00027 -0.03206 0.05305 0.02100 -2.68049 D5 2.49113 -0.00032 -0.05765 0.06744 0.00980 2.50092 D6 -0.67558 -0.00019 -0.03448 0.05204 0.01757 -0.65801 D7 1.60672 -0.00046 -0.15723 -0.01109 -0.16835 1.43838 D8 -1.51246 -0.00066 -0.17353 -0.00644 -0.17998 -1.69244 D9 -0.47127 -0.00066 -0.15634 -0.01425 -0.17058 -0.64185 D10 2.69273 -0.00086 -0.17264 -0.00959 -0.18222 2.51051 D11 -2.58753 0.00070 -0.15059 -0.01039 -0.16099 -2.74852 D12 0.57647 0.00050 -0.16690 -0.00574 -0.17262 0.40384 D13 3.12712 0.00024 0.01471 -0.00784 0.00687 3.13399 D14 0.00081 -0.00038 0.01584 -0.01984 -0.00402 -0.00321 D15 0.00798 0.00009 -0.00600 0.00593 -0.00007 0.00791 D16 -3.11833 -0.00053 -0.00488 -0.00607 -0.01097 -3.12930 D17 -3.12115 -0.00027 -0.01628 0.00756 -0.00874 -3.12989 D18 0.02395 0.00005 -0.01236 0.00896 -0.00340 0.02055 D19 -0.00210 -0.00014 0.00450 -0.00623 -0.00173 -0.00383 D20 -3.14018 0.00017 0.00843 -0.00483 0.00361 -3.13658 D21 3.13606 -0.00015 0.00438 -0.00499 -0.00061 3.13545 D22 -0.01099 -0.00002 0.00512 -0.00314 0.00197 -0.00902 D23 -0.02177 0.00052 0.00319 0.00780 0.01098 -0.01079 D24 3.11436 0.00065 0.00392 0.00965 0.01356 3.12792 D25 3.13518 0.00009 0.00147 0.00092 0.00239 3.13756 D26 -0.00782 0.00013 0.00129 0.00170 0.00299 -0.00483 D27 -0.00034 -0.00006 0.00066 -0.00114 -0.00048 -0.00082 D28 3.13985 -0.00002 0.00047 -0.00035 0.00012 3.13997 D29 -3.13568 -0.00011 -0.00192 -0.00065 -0.00257 -3.13825 D30 0.00988 -0.00008 -0.00251 -0.00052 -0.00303 0.00685 D31 0.00105 0.00001 -0.00127 0.00100 -0.00027 0.00077 D32 -3.13658 0.00004 -0.00185 0.00112 -0.00073 -3.13731 D33 -0.00071 0.00005 0.00024 0.00033 0.00058 -0.00014 D34 -3.13900 -0.00004 0.00002 -0.00119 -0.00117 -3.14017 D35 -3.14090 0.00002 0.00043 -0.00045 -0.00002 -3.14092 D36 0.00400 -0.00008 0.00020 -0.00198 -0.00177 0.00223 D37 0.00111 0.00000 -0.00057 0.00064 0.00007 0.00118 D38 -3.13499 -0.00016 -0.00041 -0.00252 -0.00293 -3.13792 D39 3.13939 0.00010 -0.00035 0.00216 0.00182 3.14121 D40 0.00329 -0.00006 -0.00019 -0.00099 -0.00118 0.00212 D41 -0.00041 -0.00006 -0.00001 -0.00079 -0.00080 -0.00121 D42 -3.13891 -0.00011 0.00031 -0.00197 -0.00166 -3.14057 D43 3.13568 0.00011 -0.00017 0.00237 0.00220 3.13788 D44 -0.00282 0.00005 0.00015 0.00119 0.00134 -0.00148 D45 -0.00065 0.00005 0.00091 -0.00001 0.00091 0.00026 D46 3.13600 0.00001 0.00164 -0.00016 0.00148 3.13748 D47 3.13786 0.00011 0.00060 0.00116 0.00176 3.13962 D48 -0.00868 0.00006 0.00133 0.00101 0.00233 -0.00634 D49 -0.00507 0.00013 -0.00106 0.00400 0.00295 -0.00212 D50 3.13282 -0.00020 -0.00522 0.00253 -0.00269 3.13014 D51 3.14096 0.00016 -0.00171 0.00414 0.00243 -3.13979 D52 -0.00433 -0.00016 -0.00587 0.00267 -0.00320 -0.00753 D53 -3.11941 -0.00013 -0.01435 0.00377 -0.01056 -3.12996 D54 0.03826 -0.00055 -0.01220 -0.00823 -0.02044 0.01782 D55 0.00027 0.00005 0.00161 -0.00084 0.00078 0.00105 D56 -3.12525 -0.00037 0.00376 -0.01284 -0.00911 -3.13436 D57 3.12213 0.00013 0.01528 -0.00459 0.01069 3.13282 D58 -0.01444 0.00014 0.01419 -0.00356 0.01064 -0.00380 D59 0.00297 -0.00012 -0.00102 -0.00001 -0.00103 0.00194 D60 -3.13360 -0.00011 -0.00211 0.00103 -0.00109 -3.13469 D61 -0.00161 0.00001 -0.00058 -0.00007 -0.00065 -0.00226 D62 -3.13989 -0.00003 -0.00018 -0.00206 -0.00223 3.14106 D63 3.12363 0.00046 -0.00270 0.01217 0.00945 3.13307 D64 -0.01466 0.00042 -0.00230 0.01018 0.00787 -0.00679 D65 -0.00029 -0.00001 -0.00106 0.00184 0.00077 0.00048 D66 -3.14013 0.00003 -0.00074 0.00001 -0.00072 -3.14085 D67 3.13799 0.00003 -0.00146 0.00382 0.00235 3.14034 D68 -0.00184 0.00007 -0.00114 0.00200 0.00085 -0.00099 D69 0.00352 -0.00006 0.00165 -0.00268 -0.00103 0.00249 D70 -3.13905 0.00007 -0.00093 -0.00021 -0.00114 -3.14019 D71 -3.13983 -0.00009 0.00133 -0.00085 0.00047 -3.13936 D72 0.00078 0.00003 -0.00125 0.00161 0.00036 0.00114 D73 -0.00489 0.00012 -0.00061 0.00177 0.00117 -0.00372 D74 3.13165 0.00012 0.00049 0.00073 0.00122 3.13288 D75 3.13768 -0.00000 0.00195 -0.00068 0.00128 3.13896 D76 -0.00897 -0.00001 0.00305 -0.00172 0.00134 -0.00763 Item Value Threshold Converged? Maximum Force 0.004786 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.597873 0.001800 NO RMS Displacement 0.114794 0.001200 NO Predicted change in Energy=-3.020770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338214 0.154508 0.071541 2 7 0 0.183001 0.076235 1.524145 3 6 0 1.099287 0.620250 2.440498 4 6 0 0.549963 0.323064 3.787995 5 6 0 1.047684 0.622701 5.047450 6 6 0 0.292634 0.210885 6.155896 7 6 0 -0.915903 -0.475522 5.991505 8 6 0 -1.410625 -0.775167 4.712583 9 6 0 -0.657742 -0.364176 3.624403 10 6 0 -0.902427 -0.530044 2.163131 11 8 0 -1.831119 -1.079196 1.595755 12 1 0 -2.347862 -1.306486 4.579348 13 1 0 -1.480631 -0.778868 6.868152 14 1 0 0.650923 0.429472 7.157514 15 1 0 1.986145 1.154927 5.169933 16 8 0 2.120872 1.211627 2.137298 17 6 0 -0.398220 1.334644 -0.535722 18 6 0 0.194500 2.607291 -0.526997 19 6 0 -0.476697 3.702933 -1.069002 20 6 0 -1.747879 3.538364 -1.628789 21 6 0 -2.341631 2.275134 -1.642377 22 6 0 -1.669191 1.177997 -1.095440 23 1 0 -2.135265 0.195963 -1.098895 24 1 0 -3.328618 2.139295 -2.076809 25 1 0 -2.270271 4.392265 -2.051659 26 1 0 -0.010711 4.684926 -1.057694 27 1 0 1.186733 2.727128 -0.097235 28 1 0 1.412243 0.221710 -0.118607 29 1 0 -0.029267 -0.786765 -0.342602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462968 0.000000 3 C 2.531424 1.405431 0.000000 4 C 3.726296 2.306644 1.485202 0.000000 5 C 5.047992 3.668785 2.607464 1.386988 0.000000 6 C 6.084787 4.635004 3.823931 2.384482 1.402977 7 C 6.084055 4.633501 4.227452 2.764409 2.439878 8 C 5.045989 3.664787 3.661859 2.429996 2.847710 9 C 3.726097 2.304756 2.336210 1.399147 2.430528 10 C 2.526372 1.397867 2.325289 2.340387 3.667567 11 O 2.924254 2.323108 3.491273 3.527294 4.806055 12 H 5.447003 4.201364 4.491083 3.417465 3.933271 13 H 7.097416 5.661916 5.312027 3.850316 3.416391 14 H 7.098198 5.663796 4.742116 3.372710 2.155720 15 H 5.450699 4.207930 2.919283 2.159714 1.085806 16 O 2.926213 2.328179 1.218726 2.445833 3.157143 17 C 1.517835 2.482834 3.407459 4.540581 5.811137 18 C 2.528842 3.257845 3.684155 4.895223 5.978376 19 C 3.815264 4.506945 4.929833 6.005662 7.015879 20 C 4.323584 5.065138 5.760281 6.705206 7.803104 21 C 3.823106 4.608231 5.590030 6.454521 7.679309 22 C 2.537528 3.392156 4.525308 5.431712 6.739797 23 H 2.736738 3.502717 4.813486 5.577481 6.934755 24 H 4.690463 5.436410 6.505375 7.262095 8.497479 25 H 5.410245 6.118254 6.764724 7.655957 8.695734 26 H 4.682051 5.286156 5.476407 6.543769 7.409093 27 H 2.714192 3.265514 3.299495 4.613027 5.560192 28 H 1.092799 2.056898 2.608793 4.001917 5.194405 29 H 1.092040 2.067503 3.316470 4.316139 5.674423 6 7 8 9 10 6 C 0.000000 7 C 1.399549 0.000000 8 C 2.440602 1.403631 0.000000 9 C 2.764482 2.383739 1.385597 0.000000 10 C 4.233121 3.828785 2.611140 1.490872 0.000000 11 O 5.193218 4.530415 3.159726 2.450200 1.218997 12 H 3.429305 2.176051 1.085572 2.157864 2.920659 13 H 2.152066 1.086024 2.156709 3.372095 4.746942 14 H 1.085998 2.152564 3.417430 3.850371 5.317652 15 H 2.175159 3.428589 3.933507 3.418549 4.497091 16 O 4.526927 5.188774 4.801137 3.523540 3.489186 17 C 6.820400 6.793334 5.746388 4.501109 3.318900 18 C 7.100242 7.295724 6.439770 5.175911 4.275851 19 C 8.061353 8.216030 7.372403 6.213067 5.342848 20 C 8.708451 8.652880 7.676802 6.634323 5.625423 21 C 8.486079 8.238626 7.110318 6.127024 4.941885 22 C 7.574030 7.316171 6.133093 5.067371 3.758140 23 H 7.650287 7.225752 5.936452 4.980599 3.561992 24 H 9.198351 8.817945 7.633389 6.775306 5.566765 25 H 9.561191 9.498534 8.555484 7.579028 6.623034 26 H 8.493818 8.782983 8.066503 6.916221 6.193931 27 H 6.799451 7.193802 6.492047 5.177725 4.481407 28 H 6.373620 6.575702 5.683550 4.317201 3.336040 29 H 6.582506 6.403429 5.240532 4.038650 2.665898 11 12 13 14 15 11 O 0.000000 12 H 3.036530 0.000000 13 H 5.292562 2.503816 0.000000 14 H 6.274534 4.318936 2.467253 0.000000 15 H 5.686612 5.019060 4.317643 2.501915 0.000000 16 O 4.599932 5.681029 6.270078 5.289148 3.036156 17 C 3.524630 6.077880 7.775340 7.817028 6.186437 18 C 4.711622 6.917804 8.304238 8.000183 6.146085 19 C 5.639516 7.778136 9.170215 8.925393 7.175113 20 C 5.632625 7.897691 9.534565 9.623855 8.114575 21 C 4.690165 7.178991 9.082806 9.476283 8.148134 22 C 3.516201 6.231892 8.202663 8.605491 7.253752 23 H 2.996609 5.877499 8.053116 8.716975 7.563321 24 H 5.107730 7.559082 9.588694 10.199655 9.040518 25 H 6.590399 8.743686 10.340560 10.442508 8.986035 26 H 6.601498 8.551932 9.738211 9.275575 7.431801 27 H 5.144097 7.115745 8.241569 7.628742 5.554632 28 H 3.892401 6.208427 7.627889 7.318792 5.400826 29 H 2.662595 5.465490 7.355372 7.628475 6.182240 16 17 18 19 20 16 O 0.000000 17 C 3.675050 0.000000 18 C 3.571730 1.403931 0.000000 19 C 4.820200 2.428855 1.394528 0.000000 20 C 5.879145 2.805843 2.419438 1.398695 0.000000 21 C 5.943983 2.426119 2.790406 2.417716 1.395878 22 C 4.981596 1.397566 2.416475 2.792497 2.421153 23 H 5.442354 2.151995 3.401378 3.879507 3.406244 24 H 6.950986 3.407293 3.877280 3.405010 2.157974 25 H 6.851712 3.892517 3.403796 2.158171 1.086674 26 H 5.178361 3.412771 2.154140 1.087006 2.158357 27 H 2.857008 2.154845 1.087925 2.159520 3.408182 28 H 2.563435 2.165729 2.709368 4.073114 4.823609 29 H 3.842730 2.161897 3.406418 4.570037 4.828524 21 22 23 24 25 21 C 0.000000 22 C 1.398222 0.000000 23 H 2.158915 1.087027 0.000000 24 H 1.086888 2.154270 2.481320 0.000000 25 H 2.157509 3.406930 4.305222 2.489298 0.000000 26 H 3.403254 3.879501 4.966509 4.304340 2.485806 27 H 3.878288 3.398899 4.294855 4.965144 4.306197 28 H 4.542025 3.371041 3.680548 5.476079 5.889917 29 H 4.051132 2.667659 2.443964 4.738673 5.896213 26 27 28 29 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.777759 2.515637 0.000000 29 H 5.518252 3.726433 1.773456 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211414 0.100375 1.554204 2 7 0 -0.119218 0.046938 0.948531 3 6 0 -0.884343 1.183818 0.636564 4 6 0 -2.143567 0.673045 0.037156 5 6 0 -3.251891 1.355219 -0.442418 6 6 0 -4.306090 0.590428 -0.964055 7 6 0 -4.236847 -0.807018 -0.997033 8 6 0 -3.111234 -1.488258 -0.508069 9 6 0 -2.075496 -0.724073 0.004913 10 6 0 -0.770145 -1.138278 0.594142 11 8 0 -0.323212 -2.259747 0.762996 12 1 0 -3.051914 -2.571941 -0.532086 13 1 0 -5.066924 -1.372666 -1.409905 14 1 0 -5.189404 1.090811 -1.349755 15 1 0 -3.301248 2.439534 -0.414130 16 8 0 -0.535573 2.334729 0.834188 17 6 0 2.327519 0.051274 0.526720 18 6 0 2.717294 1.224995 -0.137716 19 6 0 3.731753 1.191770 -1.094000 20 6 0 4.370543 -0.015493 -1.395348 21 6 0 3.988959 -1.185513 -0.736620 22 6 0 2.969246 -1.151622 0.219446 23 1 0 2.666799 -2.064408 0.726373 24 1 0 4.481665 -2.127111 -0.964568 25 1 0 5.161477 -0.040822 -2.140091 26 1 0 4.027038 2.105104 -1.604106 27 1 0 2.221931 2.162195 0.106934 28 1 0 1.248638 1.028097 2.130532 29 1 0 1.284057 -0.741221 2.246295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9228127 0.2529659 0.2292808 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1197.7384931750 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999722 -0.022941 -0.000137 -0.005463 Ang= -2.70 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. Inv3: Mode=1 IEnd= 16370688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 534 507. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2184 742. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.469577457 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000996420 0.000110324 -0.000257416 2 7 0.002763437 0.000724265 0.000780147 3 6 -0.000585489 0.000429972 -0.003321099 4 6 -0.001587129 -0.000802793 0.002687692 5 6 0.000242215 0.000052974 0.000085377 6 6 0.000567634 0.000380496 -0.000131135 7 6 -0.000752611 -0.000241561 -0.000433073 8 6 -0.000323981 -0.000121272 0.000924166 9 6 0.000796510 0.000265229 0.000368366 10 6 -0.000923580 -0.000883593 0.000432408 11 8 -0.000176212 -0.000040064 0.000126767 12 1 0.000098066 -0.000036212 0.000132329 13 1 0.000139922 -0.000051885 -0.000143849 14 1 -0.000112620 -0.000101630 -0.000126009 15 1 -0.000255810 -0.000080703 -0.000020485 16 8 0.000478506 -0.000238419 0.000141193 17 6 0.003444530 0.001516565 0.000168760 18 6 0.000143421 -0.001473634 -0.000406900 19 6 -0.000497295 0.000491373 -0.000052560 20 6 0.000252236 0.000356243 0.000234546 21 6 -0.000192854 -0.000890815 0.000287453 22 6 -0.001388128 0.000218192 -0.000702939 23 1 0.000051241 0.000229541 -0.000034041 24 1 0.000126862 0.000189453 -0.000029696 25 1 -0.000045830 -0.000120515 -0.000136083 26 1 0.000124158 -0.000267976 -0.000098478 27 1 -0.000828319 0.000432631 0.000021526 28 1 -0.000364401 0.000253095 -0.000302312 29 1 -0.000198060 -0.000299283 -0.000194652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003444530 RMS 0.000827425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002878916 RMS 0.000471031 Search for a local minimum. Step number 21 out of a maximum of 168 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 19 20 21 DE= -3.26D-04 DEPred=-3.02D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.0593D+00 1.2828D+00 Trust test= 1.08D+00 RLast= 4.28D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00090 0.00305 0.01154 0.01955 0.01992 Eigenvalues --- 0.02320 0.02529 0.02611 0.02625 0.02633 Eigenvalues --- 0.02652 0.02690 0.02734 0.02761 0.02772 Eigenvalues --- 0.02782 0.02785 0.02796 0.02838 0.02892 Eigenvalues --- 0.02905 0.02989 0.03008 0.03331 0.05534 Eigenvalues --- 0.06437 0.09827 0.13274 0.15569 0.15903 Eigenvalues --- 0.15973 0.15995 0.16000 0.16007 0.16014 Eigenvalues --- 0.16048 0.16064 0.19194 0.21934 0.22013 Eigenvalues --- 0.22029 0.22620 0.23417 0.23911 0.24582 Eigenvalues --- 0.24608 0.24973 0.25699 0.26768 0.28220 Eigenvalues --- 0.31184 0.31285 0.31336 0.31654 0.31765 Eigenvalues --- 0.31858 0.32276 0.32547 0.33012 0.33170 Eigenvalues --- 0.34330 0.35172 0.36880 0.41457 0.42049 Eigenvalues --- 0.44334 0.48003 0.48497 0.49982 0.50810 Eigenvalues --- 0.52033 0.52371 0.53360 0.54187 0.55296 Eigenvalues --- 0.56108 0.57385 0.57620 0.59074 0.97677 Eigenvalues --- 1.06949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-2.31775386D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34001 0.30569 -1.19744 0.01283 0.53891 Iteration 1 RMS(Cart)= 0.06644450 RMS(Int)= 0.00140020 Iteration 2 RMS(Cart)= 0.00247610 RMS(Int)= 0.00006384 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00006383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76461 0.00149 -0.00015 0.00162 0.00147 2.76608 R2 2.86829 0.00026 0.00186 -0.00044 0.00141 2.86971 R3 2.06509 -0.00029 -0.00078 0.00089 0.00010 2.06519 R4 2.06366 0.00040 0.00194 -0.00043 0.00151 2.06517 R5 2.65588 -0.00118 -0.00194 -0.00266 -0.00463 2.65125 R6 2.64159 0.00207 0.00676 0.00185 0.00857 2.65015 R7 2.80662 0.00288 0.00849 0.00339 0.01191 2.81853 R8 2.30306 0.00025 0.00027 -0.00059 -0.00032 2.30274 R9 2.62103 -0.00011 0.00056 -0.00045 0.00011 2.62114 R10 2.64401 -0.00060 -0.00127 -0.00147 -0.00270 2.64130 R11 2.65124 -0.00024 -0.00082 -0.00026 -0.00108 2.65017 R12 2.05188 -0.00026 -0.00006 -0.00059 -0.00065 2.05122 R13 2.64476 0.00043 0.00165 0.00025 0.00190 2.64667 R14 2.05224 -0.00017 0.00012 -0.00046 -0.00035 2.05189 R15 2.65248 -0.00065 -0.00124 -0.00090 -0.00214 2.65034 R16 2.05229 -0.00018 0.00007 -0.00049 -0.00042 2.05187 R17 2.61840 0.00067 0.00212 0.00051 0.00263 2.62103 R18 2.05143 -0.00008 0.00000 -0.00025 -0.00024 2.05119 R19 2.81734 0.00061 0.00327 -0.00039 0.00288 2.82022 R20 2.30357 0.00009 0.00038 -0.00099 -0.00061 2.30296 R21 2.65304 -0.00095 -0.00226 -0.00161 -0.00388 2.64916 R22 2.64102 0.00147 0.00274 0.00210 0.00482 2.64584 R23 2.63528 0.00044 0.00214 0.00008 0.00223 2.63750 R24 2.05588 -0.00070 -0.00120 -0.00088 -0.00208 2.05380 R25 2.64315 -0.00022 -0.00072 -0.00066 -0.00137 2.64179 R26 2.05414 -0.00019 -0.00028 -0.00037 -0.00066 2.05349 R27 2.63783 0.00006 0.00138 -0.00017 0.00122 2.63904 R28 2.05352 -0.00002 0.00030 -0.00027 0.00003 2.05355 R29 2.64226 -0.00059 -0.00140 -0.00087 -0.00227 2.63998 R30 2.05392 -0.00013 0.00010 -0.00030 -0.00020 2.05372 R31 2.05418 -0.00023 -0.00020 -0.00026 -0.00046 2.05372 A1 1.96858 0.00199 0.00929 0.00360 0.01292 1.98149 A2 1.85493 -0.00022 0.00203 0.00162 0.00364 1.85858 A3 1.86997 -0.00062 -0.00115 -0.00074 -0.00187 1.86810 A4 1.93845 -0.00101 -0.00777 -0.00037 -0.00818 1.93027 A5 1.93390 -0.00042 -0.00046 -0.00321 -0.00356 1.93034 A6 1.89415 0.00026 -0.00219 -0.00086 -0.00303 1.89112 A7 2.16218 0.00042 0.00358 0.00086 0.00476 2.16694 A8 2.16453 0.00001 -0.00344 -0.00046 -0.00357 2.16096 A9 1.95636 -0.00044 -0.00098 -0.00031 -0.00111 1.95525 A10 1.84727 0.00016 0.00044 -0.00010 0.00027 1.84754 A11 2.17988 0.00016 0.00216 0.00042 0.00256 2.18244 A12 2.25602 -0.00031 -0.00248 -0.00033 -0.00283 2.25320 A13 2.27563 -0.00013 -0.00135 -0.00038 -0.00176 2.27387 A14 1.88753 0.00003 -0.00008 0.00013 0.00009 1.88761 A15 2.12003 0.00010 0.00143 0.00026 0.00168 2.12171 A16 2.04979 -0.00009 -0.00103 -0.00035 -0.00138 2.04841 A17 2.11587 0.00005 0.00149 -0.00039 0.00110 2.11697 A18 2.11753 0.00004 -0.00046 0.00074 0.00028 2.11781 A19 2.11284 0.00007 0.00020 0.00017 0.00037 2.11321 A20 2.08523 0.00005 0.00033 0.00038 0.00071 2.08595 A21 2.08511 -0.00012 -0.00053 -0.00055 -0.00108 2.08403 A22 2.11306 -0.00001 0.00050 -0.00003 0.00047 2.11353 A23 2.08427 0.00001 -0.00015 -0.00015 -0.00031 2.08396 A24 2.08585 0.00000 -0.00034 0.00018 -0.00016 2.08569 A25 2.04962 -0.00015 -0.00059 -0.00041 -0.00100 2.04863 A26 2.11836 -0.00005 -0.00073 0.00008 -0.00066 2.11770 A27 2.11520 0.00020 0.00132 0.00034 0.00166 2.11685 A28 2.12103 0.00008 -0.00051 0.00037 -0.00014 2.12089 A29 1.88695 -0.00017 0.00014 -0.00033 -0.00017 1.88678 A30 2.27520 0.00010 0.00037 -0.00004 0.00032 2.27552 A31 1.84663 0.00043 0.00037 0.00066 0.00096 1.84759 A32 2.18241 0.00001 0.00055 -0.00070 -0.00012 2.18230 A33 2.25410 -0.00044 -0.00088 0.00002 -0.00083 2.25327 A34 2.09149 0.00153 0.00898 0.00342 0.01252 2.10401 A35 2.11101 -0.00105 -0.00791 -0.00229 -0.01007 2.10094 A36 2.08064 -0.00048 -0.00144 -0.00103 -0.00240 2.07823 A37 2.10202 0.00015 0.00190 -0.00066 0.00118 2.10319 A38 2.07986 0.00038 0.00242 0.00283 0.00522 2.08507 A39 2.10129 -0.00052 -0.00416 -0.00219 -0.00639 2.09491 A40 2.09502 0.00021 -0.00087 0.00168 0.00081 2.09583 A41 2.09370 -0.00027 -0.00006 -0.00206 -0.00212 2.09158 A42 2.09447 0.00006 0.00093 0.00038 0.00131 2.09577 A43 2.09089 -0.00008 -0.00058 -0.00050 -0.00106 2.08982 A44 2.09461 0.00018 0.00125 0.00079 0.00203 2.09664 A45 2.09769 -0.00010 -0.00067 -0.00029 -0.00097 2.09672 A46 2.09639 -0.00012 0.00095 -0.00102 -0.00008 2.09631 A47 2.09816 -0.00013 -0.00154 -0.00015 -0.00169 2.09647 A48 2.08864 0.00025 0.00059 0.00117 0.00177 2.09041 A49 2.10142 0.00032 0.00006 0.00153 0.00155 2.10298 A50 2.08570 -0.00010 0.00088 -0.00078 0.00012 2.08582 A51 2.09605 -0.00023 -0.00094 -0.00074 -0.00167 2.09438 D1 -1.64961 0.00025 0.01967 -0.00381 0.01579 -1.63382 D2 1.47465 0.00032 0.02161 0.00342 0.02495 1.49960 D3 0.47844 0.00006 0.01697 -0.00099 0.01600 0.49445 D4 -2.68049 0.00012 0.01892 0.00624 0.02516 -2.65532 D5 2.50092 -0.00005 0.01488 -0.00154 0.01340 2.51432 D6 -0.65801 0.00002 0.01682 0.00569 0.02256 -0.63545 D7 1.43838 0.00007 -0.10241 0.00888 -0.09358 1.34480 D8 -1.69244 0.00005 -0.10385 -0.00275 -0.10660 -1.79904 D9 -0.64185 -0.00030 -0.10584 0.00463 -0.10123 -0.74309 D10 2.51051 -0.00031 -0.10727 -0.00700 -0.11425 2.39626 D11 -2.74852 0.00033 -0.09779 0.00812 -0.08966 -2.83818 D12 0.40384 0.00032 -0.09923 -0.00350 -0.10268 0.30116 D13 3.13399 0.00004 0.00023 0.00333 0.00342 3.13741 D14 -0.00321 -0.00016 -0.01022 0.00470 -0.00567 -0.00889 D15 0.00791 -0.00002 -0.00161 -0.00313 -0.00476 0.00315 D16 -3.12930 -0.00022 -0.01206 -0.00177 -0.01385 3.14003 D17 -3.12989 -0.00008 -0.00013 -0.00618 -0.00649 -3.13637 D18 0.02055 -0.00006 -0.00425 -0.00360 -0.00799 0.01256 D19 -0.00383 -0.00001 0.00144 0.00031 0.00175 -0.00208 D20 -3.13658 0.00001 -0.00267 0.00288 0.00024 -3.13633 D21 3.13545 -0.00003 -0.00013 0.00259 0.00247 3.13792 D22 -0.00902 0.00004 0.00117 0.00486 0.00601 -0.00301 D23 -0.01079 0.00019 0.01100 0.00115 0.01208 0.00129 D24 3.12792 0.00025 0.01230 0.00342 0.01563 -3.13963 D25 3.13756 0.00006 0.00043 0.00340 0.00383 3.14139 D26 -0.00483 0.00007 0.00158 0.00297 0.00454 -0.00029 D27 -0.00082 -0.00002 -0.00102 0.00088 -0.00012 -0.00094 D28 3.13997 -0.00000 0.00013 0.00045 0.00059 3.14055 D29 -3.13825 -0.00006 0.00019 -0.00383 -0.00365 3.14129 D30 0.00685 -0.00005 -0.00032 -0.00474 -0.00505 0.00180 D31 0.00077 0.00000 0.00135 -0.00181 -0.00048 0.00030 D32 -3.13731 0.00001 0.00084 -0.00271 -0.00188 -3.13919 D33 -0.00014 0.00002 0.00019 0.00043 0.00062 0.00048 D34 -3.14017 -0.00002 -0.00147 -0.00009 -0.00157 3.14145 D35 -3.14092 0.00001 -0.00096 0.00087 -0.00009 -3.14101 D36 0.00223 -0.00004 -0.00262 0.00034 -0.00228 -0.00005 D37 0.00118 -0.00001 0.00034 -0.00088 -0.00054 0.00063 D38 -3.13792 -0.00008 -0.00347 -0.00064 -0.00411 3.14116 D39 3.14121 0.00004 0.00200 -0.00035 0.00164 -3.14033 D40 0.00212 -0.00004 -0.00180 -0.00012 -0.00192 0.00019 D41 -0.00121 -0.00001 -0.00004 -0.00001 -0.00005 -0.00127 D42 -3.14057 -0.00005 -0.00247 0.00029 -0.00217 3.14044 D43 3.13788 0.00007 0.00377 -0.00025 0.00351 3.14139 D44 -0.00148 0.00002 0.00134 0.00006 0.00140 -0.00008 D45 0.00026 0.00001 -0.00078 0.00133 0.00056 0.00082 D46 3.13748 0.00000 -0.00015 0.00245 0.00230 3.13978 D47 3.13962 0.00006 0.00164 0.00102 0.00267 -3.14089 D48 -0.00634 0.00005 0.00227 0.00215 0.00442 -0.00193 D49 -0.00212 0.00004 -0.00064 0.00284 0.00219 0.00007 D50 3.13014 0.00002 0.00373 0.00011 0.00378 3.13392 D51 -3.13979 0.00004 -0.00120 0.00182 0.00062 -3.13917 D52 -0.00753 0.00003 0.00316 -0.00090 0.00221 -0.00532 D53 -3.12996 -0.00001 -0.00281 -0.00995 -0.01255 3.14067 D54 0.01782 -0.00019 -0.01611 -0.00788 -0.02384 -0.00603 D55 0.00105 -0.00000 -0.00121 0.00147 0.00025 0.00130 D56 -3.13436 -0.00017 -0.01451 0.00353 -0.01104 3.13779 D57 3.13282 0.00001 0.00171 0.00985 0.01179 -3.13857 D58 -0.00380 0.00001 0.00310 0.00778 0.01107 0.00727 D59 0.00194 -0.00002 0.00064 -0.00174 -0.00113 0.00080 D60 -3.13469 -0.00002 0.00202 -0.00380 -0.00185 -3.13654 D61 -0.00226 0.00000 -0.00047 0.00031 -0.00013 -0.00238 D62 3.14106 0.00007 -0.00135 0.00246 0.00110 -3.14102 D63 3.13307 0.00018 0.01298 -0.00176 0.01127 -3.13884 D64 -0.00679 0.00024 0.01209 0.00039 0.01250 0.00571 D65 0.00048 0.00002 0.00272 -0.00183 0.00087 0.00135 D66 -3.14085 0.00008 0.00099 0.00091 0.00188 -3.13897 D67 3.14034 -0.00005 0.00361 -0.00398 -0.00037 3.13998 D68 -0.00099 0.00002 0.00187 -0.00125 0.00064 -0.00035 D69 0.00249 -0.00004 -0.00329 0.00156 -0.00175 0.00075 D70 -3.14019 0.00003 -0.00162 0.00148 -0.00012 -3.14031 D71 -3.13936 -0.00010 -0.00155 -0.00118 -0.00275 3.14107 D72 0.00114 -0.00003 0.00012 -0.00126 -0.00113 0.00001 D73 -0.00372 0.00004 0.00161 0.00023 0.00189 -0.00183 D74 3.13288 0.00004 0.00023 0.00231 0.00262 3.13550 D75 3.13896 -0.00003 -0.00004 0.00031 0.00027 3.13923 D76 -0.00763 -0.00003 -0.00142 0.00239 0.00100 -0.00663 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.358406 0.001800 NO RMS Displacement 0.066778 0.001200 NO Predicted change in Energy=-1.008374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288197 0.148670 0.080258 2 7 0 0.157115 0.077840 1.536402 3 6 0 1.090361 0.610960 2.438173 4 6 0 0.555667 0.317217 3.799203 5 6 0 1.075505 0.614376 5.050346 6 6 0 0.336069 0.205008 6.169453 7 6 0 -0.878400 -0.477131 6.023474 8 6 0 -1.394469 -0.773824 4.753573 9 6 0 -0.656057 -0.364005 3.653333 10 6 0 -0.924878 -0.524931 2.194193 11 8 0 -1.866628 -1.065718 1.641182 12 1 0 -2.334739 -1.303201 4.635943 13 1 0 -1.428398 -0.781832 6.908703 14 1 0 0.710691 0.419435 7.165783 15 1 0 2.017462 1.142809 5.158515 16 8 0 2.118388 1.184676 2.123702 17 6 0 -0.420309 1.342694 -0.534899 18 6 0 0.144465 2.623491 -0.458416 19 6 0 -0.507025 3.720044 -1.025096 20 6 0 -1.731013 3.547302 -1.678044 21 6 0 -2.299189 2.274177 -1.759288 22 6 0 -1.647041 1.178017 -1.189376 23 1 0 -2.093577 0.188986 -1.248713 24 1 0 -3.249886 2.132622 -2.266469 25 1 0 -2.237724 4.400155 -2.121645 26 1 0 -0.059177 4.707977 -0.959925 27 1 0 1.094746 2.759182 0.051235 28 1 0 1.359350 0.185280 -0.133333 29 1 0 -0.111365 -0.785181 -0.322949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463747 0.000000 3 C 2.533168 1.402981 0.000000 4 C 3.732358 2.310067 1.491504 0.000000 5 C 5.053564 3.671391 2.612217 1.387046 0.000000 6 C 6.089643 4.638249 3.828341 2.383044 1.402408 7 C 6.088874 4.638329 4.232534 2.763136 2.440515 8 C 5.051953 3.671911 3.667844 2.429861 2.848850 9 C 3.731128 2.310383 2.340330 1.397718 2.430470 10 C 2.528638 1.402402 2.326147 2.340360 3.668401 11 O 2.924806 2.326852 3.491450 3.526624 4.806378 12 H 5.453622 4.209960 4.497279 3.417651 3.934285 13 H 7.102125 5.666966 5.316921 3.848820 3.416492 14 H 7.103272 5.666838 4.746696 3.371697 2.155496 15 H 5.455947 4.208889 2.922779 2.160134 1.085461 16 O 2.932332 2.327359 1.218558 2.449875 3.158812 17 C 1.518583 2.494707 3.414194 4.559449 5.827768 18 C 2.536842 3.234161 3.651743 4.859558 5.937158 19 C 3.822159 4.502000 4.920598 5.998533 7.004326 20 C 4.326608 5.092628 5.790121 6.757410 7.858107 21 C 3.820508 4.660354 5.645709 6.548032 7.779115 22 C 2.533115 3.448947 4.579742 5.520762 6.831111 23 H 2.727753 3.582574 4.889648 5.702315 7.064148 24 H 4.686280 5.503782 6.579275 7.387171 8.634227 25 H 5.413297 6.148087 6.798977 7.715559 8.760541 26 H 4.689342 5.264655 5.445554 6.504314 7.359921 27 H 2.732423 3.205381 3.211285 4.505670 5.439823 28 H 1.092854 2.060322 2.620344 4.015987 5.209148 29 H 1.092841 2.067384 3.319209 4.318837 5.678004 6 7 8 9 10 6 C 0.000000 7 C 1.400557 0.000000 8 C 2.440817 1.402499 0.000000 9 C 2.763864 2.383233 1.386987 0.000000 10 C 4.233850 3.829861 2.613980 1.492398 0.000000 11 O 5.193444 4.530730 3.161506 2.450844 1.218673 12 H 3.429222 2.174525 1.085442 2.159997 2.924988 13 H 2.152600 1.085804 2.155412 3.371724 4.748277 14 H 1.085815 2.152652 3.416771 3.849556 5.318235 15 H 2.174523 3.429050 3.934303 3.418152 4.497324 16 O 4.528191 5.191393 4.805425 3.526433 3.491303 17 C 6.842132 6.821574 5.778977 4.528763 3.345229 18 C 7.057933 7.257755 6.408970 5.145139 4.253515 19 C 8.051573 8.211976 7.373969 6.212034 5.343991 20 C 8.776501 8.731346 7.755714 6.699063 5.676897 21 C 8.607612 8.376141 7.247496 6.241503 5.035251 22 C 7.683217 7.440130 6.260361 5.178003 3.856175 23 H 7.805935 7.403045 6.119085 5.138319 3.705285 24 H 9.366939 9.008769 7.821189 6.928575 5.689091 25 H 9.641886 9.590550 8.645795 7.651749 6.678809 26 H 8.441621 8.736380 8.029770 6.882108 6.170998 27 H 6.673229 7.073519 6.386729 5.078850 4.410958 28 H 6.385342 6.584268 5.690804 4.324629 3.337585 29 H 6.582701 6.400026 5.236179 4.035456 2.658108 11 12 13 14 15 11 O 0.000000 12 H 3.040415 0.000000 13 H 5.293337 2.501743 0.000000 14 H 6.274510 4.317662 2.466746 0.000000 15 H 5.686421 5.019732 4.317564 2.502009 0.000000 16 O 4.601897 5.686056 6.272406 5.290537 3.036779 17 C 3.553536 6.115834 7.806220 7.837862 6.196583 18 C 4.697134 6.893320 8.267077 7.956562 6.103314 19 C 5.644562 7.785942 9.168478 8.914446 7.159065 20 C 5.684682 7.984880 9.621081 9.693232 8.159117 21 C 4.785938 7.327884 9.232093 9.599810 8.232222 22 C 3.618649 6.368965 8.334728 8.714529 7.329770 23 H 3.158684 6.075686 8.241868 8.872473 7.672222 24 H 5.235696 7.764385 9.797737 10.372490 9.157241 25 H 6.646228 8.843228 10.442949 10.525949 9.039781 26 H 6.585453 8.522100 9.691649 9.220163 7.379577 27 H 5.091908 7.020248 8.119723 7.499247 5.435841 28 H 3.888551 6.213523 7.635255 7.331622 5.417899 29 H 2.649049 5.459153 7.350604 7.629416 6.188336 16 17 18 19 20 16 O 0.000000 17 C 3.679417 0.000000 18 C 3.554419 1.401877 0.000000 19 C 4.820354 2.428911 1.395706 0.000000 20 C 5.903657 2.808028 2.420400 1.397973 0.000000 21 C 5.981606 2.428370 2.790293 2.416903 1.396521 22 C 5.015474 1.400117 2.415199 2.790793 2.420611 23 H 5.486824 2.154158 3.400031 3.877566 3.405005 24 H 6.999326 3.410106 3.877064 3.403557 2.157438 25 H 6.880261 3.894718 3.405538 2.158770 1.086690 26 H 5.163738 3.411186 2.153616 1.086658 2.158216 27 H 2.796789 2.155315 1.086826 2.155787 3.405357 28 H 2.582468 2.160566 2.743446 4.095504 4.820754 29 H 3.852043 2.160606 3.420942 4.576747 4.819746 21 22 23 24 25 21 C 0.000000 22 C 1.397020 0.000000 23 H 2.156614 1.086783 0.000000 24 H 1.086782 2.154185 2.480039 0.000000 25 H 2.157513 3.405907 4.303107 2.487399 0.000000 26 H 3.402942 3.877444 4.964218 4.303502 2.488054 27 H 3.877115 3.399499 4.296647 4.963885 4.303436 28 H 4.515764 3.337534 3.628607 5.439435 5.887062 29 H 4.026080 2.638777 2.394829 4.705439 5.885951 26 27 28 29 26 H 0.000000 27 H 2.480279 0.000000 28 H 4.811471 2.594041 0.000000 29 H 5.530212 3.762609 1.772216 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210646 0.028938 1.533291 2 7 0 -0.123686 0.006600 0.931949 3 6 0 -0.888326 1.153050 0.668635 4 6 0 -2.157947 0.664506 0.057104 5 6 0 -3.266616 1.367779 -0.390284 6 6 0 -4.327778 0.624647 -0.927346 7 6 0 -4.265253 -0.772313 -1.005787 8 6 0 -3.139889 -1.473810 -0.549213 9 6 0 -2.095599 -0.729657 -0.020604 10 6 0 -0.784489 -1.167333 0.542141 11 8 0 -0.339457 -2.294988 0.666668 12 1 0 -3.087751 -2.556450 -0.607162 13 1 0 -5.102805 -1.320619 -1.426305 14 1 0 -5.212980 1.139779 -1.287973 15 1 0 -3.310747 2.450491 -0.326937 16 8 0 -0.543236 2.295758 0.913615 17 6 0 2.335375 0.039382 0.513012 18 6 0 2.664633 1.217019 -0.172568 19 6 0 3.699261 1.225776 -1.109298 20 6 0 4.419122 0.055915 -1.369207 21 6 0 4.097649 -1.120767 -0.689247 22 6 0 3.060121 -1.128482 0.246243 23 1 0 2.807738 -2.046551 0.770218 24 1 0 4.653995 -2.033464 -0.885608 25 1 0 5.226422 0.062472 -2.096613 26 1 0 3.945702 2.144839 -1.634100 27 1 0 2.103871 2.126374 0.026954 28 1 0 1.252941 0.922351 2.161268 29 1 0 1.285493 -0.849476 2.179115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9340923 0.2496660 0.2265041 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.5353573728 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999901 -0.013882 0.000212 -0.002099 Ang= -1.61 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. Inv3: Mode=1 IEnd= 16230828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2283 442. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2313. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2325 353. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.469611744 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000249624 0.000245949 -0.000552388 2 7 -0.000061193 0.000216539 0.000739322 3 6 -0.000841584 -0.000885572 -0.000069011 4 6 0.000198978 0.000192413 -0.000242347 5 6 -0.000064781 -0.000038971 0.000013037 6 6 -0.000004514 -0.000035587 0.000015178 7 6 0.000039176 -0.000064448 -0.000011769 8 6 0.000067810 0.000026028 -0.000054032 9 6 -0.000054851 -0.000014288 -0.000532162 10 6 -0.000261242 -0.000078532 0.000416855 11 8 0.000583993 0.000293219 0.000026471 12 1 0.000018994 0.000015749 -0.000043838 13 1 0.000025956 0.000044988 0.000007886 14 1 -0.000054322 0.000008799 -0.000021027 15 1 -0.000031316 -0.000020930 -0.000056559 16 8 0.000420773 0.000450426 -0.000043368 17 6 -0.000388961 -0.000847075 -0.000434709 18 6 0.000076716 0.000393220 0.000267815 19 6 -0.000204981 -0.000301519 0.000124479 20 6 -0.000037303 -0.000100908 0.000006466 21 6 -0.000260675 0.000038763 -0.000198889 22 6 0.000159657 0.000501396 0.000312590 23 1 -0.000020879 -0.000092712 -0.000017766 24 1 0.000034726 0.000021069 0.000027527 25 1 0.000043754 -0.000041158 -0.000017821 26 1 0.000103963 -0.000022641 -0.000012499 27 1 0.000207345 -0.000171940 -0.000141588 28 1 0.000123127 -0.000106241 0.000433590 29 1 -0.000067991 0.000373961 0.000058559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885572 RMS 0.000272336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649540 RMS 0.000154806 Search for a local minimum. Step number 22 out of a maximum of 168 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 19 21 22 DE= -3.43D-05 DEPred=-1.01D-05 R= 3.40D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.7815D+00 7.8173D-01 Trust test= 3.40D+00 RLast= 2.61D-01 DXMaxT set to 1.06D+00 ITU= 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00088 0.00255 0.01141 0.01924 0.02013 Eigenvalues --- 0.02445 0.02537 0.02612 0.02623 0.02634 Eigenvalues --- 0.02650 0.02691 0.02736 0.02760 0.02773 Eigenvalues --- 0.02785 0.02789 0.02799 0.02838 0.02890 Eigenvalues --- 0.02930 0.02990 0.03033 0.03368 0.05374 Eigenvalues --- 0.06386 0.10170 0.13706 0.15494 0.15904 Eigenvalues --- 0.15974 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16029 0.16069 0.19942 0.21871 0.22010 Eigenvalues --- 0.22042 0.22621 0.23417 0.23874 0.24222 Eigenvalues --- 0.24601 0.25003 0.25906 0.26414 0.27932 Eigenvalues --- 0.31068 0.31196 0.31286 0.31654 0.31789 Eigenvalues --- 0.31874 0.32236 0.32513 0.33012 0.33141 Eigenvalues --- 0.34330 0.34934 0.37852 0.41398 0.42046 Eigenvalues --- 0.44346 0.47975 0.48500 0.49830 0.50880 Eigenvalues --- 0.52183 0.52635 0.53471 0.54261 0.55646 Eigenvalues --- 0.56156 0.57442 0.57634 0.59059 0.97759 Eigenvalues --- 1.07423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.27373910D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10358 0.01828 0.44297 -0.61218 0.19929 RFO-DIIS coefs: -0.15194 Iteration 1 RMS(Cart)= 0.11726588 RMS(Int)= 0.00429344 Iteration 2 RMS(Cart)= 0.00743560 RMS(Int)= 0.00002622 Iteration 3 RMS(Cart)= 0.00002617 RMS(Int)= 0.00002207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76608 0.00014 0.00196 0.00062 0.00258 2.76867 R2 2.86971 -0.00032 -0.00103 0.00048 -0.00055 2.86915 R3 2.06519 0.00003 -0.00111 0.00032 -0.00079 2.06441 R4 2.06517 -0.00032 -0.00010 -0.00078 -0.00088 2.06429 R5 2.65125 -0.00053 0.00066 -0.00169 -0.00102 2.65023 R6 2.65015 -0.00041 -0.00085 0.00002 -0.00083 2.64933 R7 2.81853 -0.00033 -0.00021 0.00039 0.00018 2.81872 R8 2.30274 0.00058 0.00034 0.00011 0.00045 2.30319 R9 2.62114 -0.00009 0.00026 -0.00032 -0.00006 2.62107 R10 2.64130 -0.00006 0.00037 -0.00060 -0.00024 2.64107 R11 2.65017 0.00000 0.00001 -0.00004 -0.00003 2.65014 R12 2.05122 -0.00004 0.00024 -0.00025 -0.00001 2.05121 R13 2.64667 -0.00007 0.00011 -0.00014 -0.00003 2.64664 R14 2.05189 -0.00004 0.00020 -0.00020 0.00000 2.05190 R15 2.65034 -0.00002 0.00023 -0.00026 -0.00003 2.65031 R16 2.05187 -0.00002 0.00018 -0.00014 0.00004 2.05191 R17 2.62103 -0.00013 0.00006 -0.00014 -0.00008 2.62094 R18 2.05119 -0.00002 0.00008 -0.00009 -0.00000 2.05119 R19 2.82022 -0.00065 0.00144 -0.00153 -0.00009 2.82013 R20 2.30296 -0.00059 0.00097 -0.00084 0.00012 2.30308 R21 2.64916 -0.00001 0.00053 -0.00034 0.00019 2.64935 R22 2.64584 -0.00009 -0.00005 0.00067 0.00062 2.64646 R23 2.63750 -0.00019 0.00020 -0.00015 0.00005 2.63755 R24 2.05380 0.00009 0.00030 -0.00021 0.00009 2.05390 R25 2.64179 0.00007 0.00050 -0.00061 -0.00011 2.64168 R26 2.05349 0.00002 0.00003 0.00006 0.00009 2.05357 R27 2.63904 -0.00012 0.00035 -0.00011 0.00024 2.63928 R28 2.05355 -0.00005 0.00020 -0.00019 0.00001 2.05356 R29 2.63998 0.00005 0.00025 -0.00036 -0.00011 2.63988 R30 2.05372 -0.00005 0.00020 -0.00023 -0.00002 2.05370 R31 2.05372 0.00009 -0.00022 0.00001 -0.00022 2.05351 A1 1.98149 -0.00005 -0.00411 0.00266 -0.00145 1.98005 A2 1.85858 -0.00025 0.00318 -0.00242 0.00075 1.85932 A3 1.86810 0.00001 -0.00419 -0.00126 -0.00545 1.86265 A4 1.93027 0.00038 0.00033 0.00168 0.00202 1.93229 A5 1.93034 -0.00019 0.00271 -0.00133 0.00140 1.93174 A6 1.89112 0.00009 0.00214 0.00050 0.00267 1.89379 A7 2.16694 0.00017 -0.00061 0.00015 -0.00056 2.16638 A8 2.16096 -0.00029 0.00047 -0.00016 0.00022 2.16118 A9 1.95525 0.00012 0.00019 0.00008 0.00022 1.95547 A10 1.84754 -0.00005 0.00025 -0.00015 0.00011 1.84765 A11 2.18244 0.00015 0.00012 0.00033 0.00042 2.18286 A12 2.25320 -0.00010 -0.00033 -0.00017 -0.00053 2.25267 A13 2.27387 0.00011 0.00002 0.00027 0.00029 2.27416 A14 1.88761 -0.00007 -0.00021 -0.00010 -0.00031 1.88730 A15 2.12171 -0.00003 0.00019 -0.00017 0.00002 2.12173 A16 2.04841 0.00001 -0.00007 0.00006 -0.00001 2.04839 A17 2.11697 -0.00006 0.00048 -0.00056 -0.00008 2.11689 A18 2.11781 0.00005 -0.00041 0.00050 0.00009 2.11790 A19 2.11321 -0.00001 -0.00007 0.00003 -0.00004 2.11317 A20 2.08595 0.00004 -0.00015 0.00030 0.00015 2.08610 A21 2.08403 -0.00003 0.00022 -0.00033 -0.00011 2.08392 A22 2.11353 -0.00002 0.00016 -0.00014 0.00002 2.11356 A23 2.08396 -0.00003 0.00011 -0.00023 -0.00012 2.08384 A24 2.08569 0.00005 -0.00027 0.00037 0.00010 2.08579 A25 2.04863 0.00000 0.00002 -0.00008 -0.00006 2.04857 A26 2.11770 0.00005 -0.00027 0.00036 0.00009 2.11779 A27 2.11685 -0.00005 0.00025 -0.00028 -0.00002 2.11683 A28 2.12089 0.00004 -0.00023 0.00030 0.00007 2.12096 A29 1.88678 -0.00002 -0.00004 -0.00001 -0.00006 1.88672 A30 2.27552 -0.00003 0.00027 -0.00029 -0.00002 2.27550 A31 1.84759 0.00002 -0.00018 0.00019 0.00002 1.84762 A32 2.18230 -0.00032 0.00107 -0.00072 0.00035 2.18264 A33 2.25327 0.00030 -0.00090 0.00053 -0.00037 2.25290 A34 2.10401 -0.00049 -0.00444 0.00057 -0.00385 2.10016 A35 2.10094 0.00047 0.00331 0.00031 0.00363 2.10457 A36 2.07823 0.00002 0.00106 -0.00089 0.00019 2.07842 A37 2.10319 -0.00016 0.00022 -0.00030 -0.00009 2.10310 A38 2.08507 -0.00007 -0.00262 0.00083 -0.00181 2.08327 A39 2.09491 0.00023 0.00243 -0.00051 0.00191 2.09681 A40 2.09583 0.00016 -0.00123 0.00104 -0.00019 2.09564 A41 2.09158 -0.00017 0.00128 -0.00123 0.00005 2.09162 A42 2.09577 0.00001 -0.00004 0.00019 0.00014 2.09592 A43 2.08982 0.00003 0.00082 -0.00033 0.00049 2.09032 A44 2.09664 -0.00002 -0.00034 0.00010 -0.00024 2.09640 A45 2.09672 -0.00001 -0.00048 0.00023 -0.00026 2.09646 A46 2.09631 -0.00021 0.00041 -0.00064 -0.00023 2.09608 A47 2.09647 0.00009 -0.00040 0.00023 -0.00018 2.09630 A48 2.09041 0.00012 -0.00001 0.00041 0.00040 2.09081 A49 2.10298 0.00017 -0.00129 0.00113 -0.00016 2.10282 A50 2.08582 -0.00009 0.00017 -0.00077 -0.00059 2.08523 A51 2.09438 -0.00008 0.00111 -0.00035 0.00076 2.09514 D1 -1.63382 -0.00017 0.06346 -0.00517 0.05828 -1.57553 D2 1.49960 -0.00013 0.03992 0.00653 0.04644 1.54604 D3 0.49445 0.00009 0.06354 -0.00310 0.06044 0.55489 D4 -2.65532 0.00014 0.04000 0.00860 0.04860 -2.60673 D5 2.51432 0.00008 0.06556 -0.00430 0.06127 2.57559 D6 -0.63545 0.00013 0.04202 0.00741 0.04943 -0.58602 D7 1.34480 0.00012 0.14417 0.00301 0.14718 1.49198 D8 -1.79904 0.00020 0.15834 -0.00042 0.15793 -1.64112 D9 -0.74309 0.00020 0.14267 0.00312 0.14576 -0.59732 D10 2.39626 0.00029 0.15683 -0.00032 0.15651 2.55276 D11 -2.83818 -0.00003 0.13791 0.00226 0.14017 -2.69801 D12 0.30116 0.00005 0.15207 -0.00117 0.15092 0.45208 D13 3.13741 0.00004 -0.01392 0.00734 -0.00662 3.13079 D14 -0.00889 0.00012 -0.01684 0.00933 -0.00755 -0.01643 D15 0.00315 -0.00000 0.00715 -0.00315 0.00399 0.00714 D16 3.14003 0.00008 0.00423 -0.00115 0.00307 -3.14008 D17 -3.13637 -0.00005 0.01470 -0.00833 0.00632 -3.13005 D18 0.01256 -0.00001 0.01378 -0.00725 0.00649 0.01905 D19 -0.00208 -0.00001 -0.00638 0.00212 -0.00426 -0.00634 D20 -3.13633 0.00003 -0.00729 0.00320 -0.00409 -3.14042 D21 3.13792 0.00001 -0.00506 0.00177 -0.00329 3.13463 D22 -0.00301 0.00002 -0.00502 0.00297 -0.00206 -0.00507 D23 0.00129 -0.00008 -0.00196 -0.00034 -0.00232 -0.00103 D24 -3.13963 -0.00007 -0.00192 0.00086 -0.00109 -3.14072 D25 3.14139 0.00002 -0.00055 0.00165 0.00109 -3.14070 D26 -0.00029 0.00002 -0.00045 0.00157 0.00112 0.00083 D27 -0.00094 0.00001 -0.00059 0.00031 -0.00027 -0.00122 D28 3.14055 0.00001 -0.00049 0.00024 -0.00025 3.14030 D29 3.14129 -0.00003 0.00079 -0.00189 -0.00110 3.14019 D30 0.00180 -0.00002 0.00129 -0.00174 -0.00045 0.00136 D31 0.00030 -0.00002 0.00083 -0.00082 -0.00000 0.00029 D32 -3.13919 -0.00002 0.00133 -0.00067 0.00065 -3.13854 D33 0.00048 0.00000 -0.00006 0.00045 0.00039 0.00087 D34 3.14145 0.00001 -0.00013 0.00055 0.00042 -3.14132 D35 -3.14101 0.00001 -0.00016 0.00052 0.00036 -3.14065 D36 -0.00005 0.00002 -0.00024 0.00063 0.00039 0.00034 D37 0.00063 -0.00001 0.00051 -0.00073 -0.00022 0.00041 D38 3.14116 0.00001 0.00012 -0.00009 0.00003 3.14119 D39 -3.14033 -0.00003 0.00059 -0.00084 -0.00025 -3.14059 D40 0.00019 0.00000 0.00020 -0.00019 0.00000 0.00020 D41 -0.00127 0.00001 -0.00030 0.00023 -0.00006 -0.00133 D42 3.14044 0.00002 -0.00035 0.00023 -0.00012 3.14033 D43 3.14139 -0.00002 0.00010 -0.00041 -0.00032 3.14107 D44 -0.00008 -0.00001 0.00004 -0.00042 -0.00037 -0.00046 D45 0.00082 0.00001 -0.00036 0.00053 0.00018 0.00099 D46 3.13978 0.00000 -0.00098 0.00033 -0.00064 3.13914 D47 -3.14089 -0.00000 -0.00031 0.00054 0.00023 -3.14066 D48 -0.00193 -0.00000 -0.00093 0.00034 -0.00059 -0.00252 D49 0.00007 0.00002 0.00293 -0.00014 0.00279 0.00286 D50 3.13392 -0.00002 0.00391 -0.00128 0.00261 3.13653 D51 -3.13917 0.00002 0.00349 0.00004 0.00352 -3.13565 D52 -0.00532 -0.00002 0.00447 -0.00111 0.00335 -0.00197 D53 3.14067 0.00006 0.01262 -0.00326 0.00945 -3.13306 D54 -0.00603 0.00018 0.00972 0.00080 0.01061 0.00458 D55 0.00130 -0.00003 -0.00127 0.00013 -0.00114 0.00016 D56 3.13779 0.00010 -0.00417 0.00419 0.00002 3.13780 D57 -3.13857 -0.00005 -0.01351 0.00312 -0.01028 3.13433 D58 0.00727 -0.00006 -0.01269 0.00180 -0.01080 -0.00353 D59 0.00080 0.00004 0.00061 -0.00026 0.00033 0.00113 D60 -3.13654 0.00002 0.00143 -0.00158 -0.00019 -3.13673 D61 -0.00238 0.00000 0.00058 0.00037 0.00097 -0.00141 D62 -3.14102 0.00007 0.00005 0.00228 0.00233 -3.13869 D63 -3.13884 -0.00012 0.00348 -0.00371 -0.00018 -3.13903 D64 0.00571 -0.00005 0.00295 -0.00181 0.00117 0.00688 D65 0.00135 0.00001 0.00077 -0.00074 0.00002 0.00137 D66 -3.13897 0.00004 0.00056 0.00072 0.00126 -3.13771 D67 3.13998 -0.00006 0.00130 -0.00265 -0.00134 3.13864 D68 -0.00035 -0.00003 0.00109 -0.00120 -0.00010 -0.00044 D69 0.00075 -0.00001 -0.00142 0.00060 -0.00083 -0.00009 D70 -3.14031 -0.00001 0.00115 0.00034 0.00150 -3.13881 D71 3.14107 -0.00003 -0.00121 -0.00085 -0.00207 3.13900 D72 0.00001 -0.00003 0.00137 -0.00111 0.00026 0.00027 D73 -0.00183 -0.00002 0.00074 -0.00010 0.00065 -0.00118 D74 3.13550 -0.00001 -0.00009 0.00122 0.00117 3.13667 D75 3.13923 -0.00002 -0.00182 0.00016 -0.00167 3.13756 D76 -0.00663 -0.00000 -0.00265 0.00148 -0.00115 -0.00778 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.531143 0.001800 NO RMS Displacement 0.119086 0.001200 NO Predicted change in Energy=-6.934699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318199 0.156453 0.076076 2 7 0 0.171182 0.074927 1.531514 3 6 0 1.054100 0.667563 2.445891 4 6 0 0.516216 0.345475 3.799336 5 6 0 0.997432 0.675187 5.057717 6 6 0 0.266338 0.223774 6.166065 7 6 0 -0.902235 -0.530717 6.002660 8 6 0 -1.379279 -0.859924 4.725549 9 6 0 -0.649658 -0.407765 3.636138 10 6 0 -0.884698 -0.587349 2.173395 11 8 0 -1.784685 -1.183039 1.607267 12 1 0 -2.283808 -1.445415 4.594361 13 1 0 -1.446833 -0.866547 6.879954 14 1 0 0.611269 0.462048 7.167686 15 1 0 1.904110 1.259461 5.179268 16 8 0 2.050419 1.302469 2.146391 17 6 0 -0.394013 1.348838 -0.537254 18 6 0 0.240368 2.597562 -0.598826 19 6 0 -0.414904 3.698443 -1.152677 20 6 0 -1.712970 3.562030 -1.653266 21 6 0 -2.351566 2.321269 -1.595530 22 6 0 -1.695004 1.220697 -1.039499 23 1 0 -2.194400 0.256805 -0.990859 24 1 0 -3.359688 2.208322 -1.985400 25 1 0 -2.222462 4.417835 -2.087918 26 1 0 0.087915 4.660781 -1.197441 27 1 0 1.248715 2.702947 -0.207131 28 1 0 1.390854 0.201260 -0.125971 29 1 0 -0.072775 -0.778295 -0.332177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465115 0.000000 3 C 2.533537 1.402444 0.000000 4 C 3.733311 2.309819 1.491601 0.000000 5 C 5.054423 3.671119 2.612452 1.387012 0.000000 6 C 6.090582 4.637917 3.828474 2.382993 1.402394 7 C 6.089833 4.637906 4.232461 2.763033 2.440463 8 C 5.052926 3.671476 3.667613 2.429765 2.848799 9 C 3.732175 2.310024 2.340045 1.397593 2.430346 10 C 2.529615 1.401965 2.325510 2.340172 3.668205 11 O 2.925903 2.326722 3.490949 3.526425 4.806120 12 H 5.454478 4.209448 4.496913 3.417526 3.934233 13 H 7.103142 5.666582 5.316867 3.848735 3.416420 14 H 7.104239 5.666567 4.746966 3.371706 2.155579 15 H 5.456584 4.208595 2.923048 2.160053 1.085456 16 O 2.932600 2.327330 1.218794 2.449867 3.158811 17 C 1.518289 2.494413 3.385310 4.543266 5.804621 18 C 2.533883 3.302548 3.695587 4.948921 6.022056 19 C 3.820075 4.547334 4.928885 6.052422 7.050090 20 C 4.325994 5.084559 5.730419 6.711659 7.792140 21 C 3.822086 4.603120 5.537725 6.421255 7.628308 22 C 2.535766 3.377210 4.473419 5.391645 6.687514 23 H 2.731588 3.462864 4.746865 5.504659 6.851869 24 H 4.688998 5.420988 6.441414 7.208052 8.422619 25 H 5.412689 6.139273 6.734673 7.664479 8.685346 26 H 4.686560 5.337058 5.491190 6.616123 7.472562 27 H 2.725931 3.330234 3.349506 4.705955 5.647441 28 H 1.092437 2.061751 2.635397 4.024156 5.220154 29 H 1.092376 2.064181 3.328365 4.321941 5.684093 6 7 8 9 10 6 C 0.000000 7 C 1.400543 0.000000 8 C 2.440807 1.402483 0.000000 9 C 2.763770 2.383136 1.386943 0.000000 10 C 4.233700 3.829723 2.613885 1.492350 0.000000 11 O 5.193117 4.530311 3.161083 2.450643 1.218739 12 H 3.429240 2.174562 1.085442 2.159943 2.924869 13 H 2.152531 1.085824 2.155473 3.371693 4.748225 14 H 1.085816 2.152571 3.416712 3.849461 5.318091 15 H 2.174561 3.429035 3.934246 3.417985 4.497047 16 O 4.528169 5.191296 4.805292 3.526282 3.490996 17 C 6.829079 6.823598 5.791932 4.535218 3.367078 18 C 7.169331 7.394004 6.551827 5.268686 4.369742 19 C 8.130277 8.325992 7.500818 6.312590 5.445317 20 C 8.729465 8.719006 7.768804 6.698335 5.704973 21 C 8.455488 8.244203 7.142925 6.141210 4.981622 22 C 7.533981 7.299859 6.137137 5.060258 3.774694 23 H 7.568216 7.155361 5.881227 4.923107 3.527098 24 H 9.139633 8.794914 7.640222 6.766820 5.589001 25 H 9.587101 9.575417 8.659621 7.650159 6.708224 26 H 8.598842 8.931601 8.228770 7.042560 6.312795 27 H 6.908618 7.324253 6.628102 5.296326 4.587419 28 H 6.391773 6.584388 5.686563 4.322969 3.329734 29 H 6.583790 6.393704 5.224386 4.027109 2.640752 11 12 13 14 15 11 O 0.000000 12 H 3.039851 0.000000 13 H 5.292970 2.501909 0.000000 14 H 6.274167 4.317625 2.466524 0.000000 15 H 5.686142 5.019674 4.317529 2.502221 0.000000 16 O 4.601786 5.685855 6.272322 5.290640 3.036709 17 C 3.597686 6.141062 7.812255 7.820683 6.161816 18 C 4.822928 7.048853 8.413017 8.063294 6.159946 19 C 5.772561 7.936027 9.296622 8.986419 7.170773 20 C 5.757768 8.027030 9.617638 9.634375 8.066512 21 C 4.781154 7.246189 9.100250 9.435521 8.070694 22 C 3.576501 6.260609 8.193651 8.558758 7.185276 23 H 2.998546 5.839541 7.985642 8.629934 7.474863 24 H 5.185482 7.602669 9.576447 10.129016 8.940938 25 H 6.724271 8.890124 10.437864 10.456792 8.933975 26 H 6.747092 8.743893 9.907124 9.374359 7.451843 27 H 5.253042 7.262366 8.380576 7.734074 5.614846 28 H 3.873557 6.204532 7.633850 7.339837 5.434040 29 H 2.618377 5.441001 7.342387 7.632451 6.199721 16 17 18 19 20 16 O 0.000000 17 C 3.630337 0.000000 18 C 3.534087 1.401978 0.000000 19 C 4.764700 2.428956 1.395733 0.000000 20 C 5.805696 2.807730 2.420241 1.397917 0.000000 21 C 5.866634 2.428494 2.790677 2.417309 1.396648 22 C 4.917802 1.400446 2.415701 2.791181 2.420511 23 H 5.380914 2.153993 3.400136 3.877842 3.405153 24 H 6.867425 3.410435 3.877434 3.403769 2.157434 25 H 6.774392 3.894422 3.405337 2.158579 1.086695 26 H 5.129414 3.411314 2.153707 1.086703 2.158290 27 H 2.853618 2.154332 1.086874 2.157012 3.406011 28 H 2.609850 2.161444 2.699903 4.067577 4.822979 29 H 3.870508 2.161006 3.400819 4.564149 4.824307 21 22 23 24 25 21 C 0.000000 22 C 1.396962 0.000000 23 H 2.156928 1.086669 0.000000 24 H 1.086769 2.154369 2.481013 0.000000 25 H 2.157476 3.405743 4.303312 2.487115 0.000000 26 H 3.403359 3.877876 4.964538 4.303650 2.487934 27 H 3.877545 3.399321 4.295682 4.964300 4.304332 28 H 4.545300 3.375841 3.688517 5.482100 5.889380 29 H 4.049228 2.669813 2.450834 4.738864 5.890972 26 27 28 29 26 H 0.000000 27 H 2.482193 0.000000 28 H 4.767916 2.507036 0.000000 29 H 5.509814 3.725724 1.773206 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212030 -0.007125 1.544828 2 7 0 -0.123529 -0.006433 0.942463 3 6 0 -0.846640 1.154802 0.633448 4 6 0 -2.129042 0.688349 0.031169 5 6 0 -3.211998 1.412208 -0.445314 6 6 0 -4.295076 0.686679 -0.962284 7 6 0 -4.278708 -0.713438 -0.992687 8 6 0 -3.179096 -1.435738 -0.506791 9 6 0 -2.112749 -0.708829 0.001264 10 6 0 -0.819443 -1.170062 0.585844 11 8 0 -0.411984 -2.307063 0.748729 12 1 0 -3.162724 -2.520861 -0.527366 13 1 0 -5.132348 -1.247720 -1.398710 14 1 0 -5.161209 1.218049 -1.344980 15 1 0 -3.220377 2.497308 -0.418817 16 8 0 -0.464632 2.293506 0.840523 17 6 0 2.335428 0.004723 0.523536 18 6 0 2.791371 1.216904 -0.013376 19 6 0 3.816949 1.231143 -0.959979 20 6 0 4.399787 0.031732 -1.379368 21 6 0 3.951035 -1.179896 -0.849081 22 6 0 2.923414 -1.192653 0.097141 23 1 0 2.571813 -2.136186 0.505761 24 1 0 4.401944 -2.115443 -1.169236 25 1 0 5.200794 0.042252 -2.113658 26 1 0 4.163940 2.177062 -1.367112 27 1 0 2.335813 2.148616 0.311705 28 1 0 1.264016 0.875376 2.186629 29 1 0 1.272406 -0.897768 2.174427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9255705 0.2513336 0.2272666 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0157306385 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.005340 0.000149 0.008915 Ang= -1.19 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. Inv3: Mode=1 IEnd= 16398732. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 7.42D-15 for 2166 747. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1814 173. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.469699516 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000050102 0.000054341 -0.000053280 2 7 -0.000386907 0.000328355 0.000171985 3 6 -0.000180406 -0.000371062 -0.000053588 4 6 0.000227751 0.000186284 -0.000261338 5 6 -0.000060537 -0.000021683 -0.000009592 6 6 -0.000020465 -0.000042523 0.000012660 7 6 0.000001028 -0.000047686 0.000026483 8 6 0.000021049 0.000019705 -0.000010560 9 6 -0.000113545 -0.000077450 -0.000501333 10 6 -0.000030386 -0.000162298 0.000618347 11 8 0.000194420 0.000190862 -0.000008473 12 1 0.000016815 0.000013155 -0.000029621 13 1 0.000023763 0.000036321 -0.000008537 14 1 -0.000038494 0.000002482 -0.000021839 15 1 -0.000027106 -0.000010604 -0.000051168 16 8 -0.000000917 0.000032724 -0.000062865 17 6 0.000378339 0.000149594 0.000228443 18 6 -0.000017341 -0.000209440 0.000049066 19 6 -0.000326262 -0.000044275 -0.000180224 20 6 0.000245478 0.000152182 0.000081871 21 6 -0.000036141 -0.000263750 0.000009132 22 6 -0.000045689 0.000242180 0.000015351 23 1 -0.000028534 -0.000130220 0.000027493 24 1 0.000037504 -0.000018800 0.000033723 25 1 0.000029419 -0.000023110 0.000009682 26 1 0.000039081 -0.000019753 0.000006979 27 1 -0.000040490 0.000001378 -0.000003775 28 1 0.000084923 0.000018597 -0.000045440 29 1 0.000003546 0.000014494 0.000010419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618347 RMS 0.000154082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592489 RMS 0.000101516 Search for a local minimum. Step number 23 out of a maximum of 168 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 20 21 22 23 DE= -8.78D-05 DEPred=-6.93D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 1.7815D+00 1.1749D+00 Trust test= 1.27D+00 RLast= 3.92D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00273 0.01104 0.01922 0.02014 Eigenvalues --- 0.02440 0.02540 0.02612 0.02623 0.02634 Eigenvalues --- 0.02650 0.02691 0.02735 0.02758 0.02774 Eigenvalues --- 0.02785 0.02786 0.02801 0.02845 0.02905 Eigenvalues --- 0.02930 0.02994 0.03027 0.03364 0.05428 Eigenvalues --- 0.06389 0.10163 0.13678 0.15429 0.15898 Eigenvalues --- 0.15974 0.15993 0.16001 0.16006 0.16023 Eigenvalues --- 0.16029 0.16057 0.20195 0.21890 0.22013 Eigenvalues --- 0.22027 0.22618 0.23391 0.23742 0.24302 Eigenvalues --- 0.24602 0.24988 0.25954 0.26290 0.27984 Eigenvalues --- 0.31103 0.31209 0.31288 0.31655 0.31792 Eigenvalues --- 0.31888 0.32224 0.32500 0.33005 0.33143 Eigenvalues --- 0.34327 0.35401 0.37644 0.41391 0.42035 Eigenvalues --- 0.44360 0.47936 0.48497 0.49861 0.50908 Eigenvalues --- 0.52145 0.52722 0.53467 0.54235 0.55540 Eigenvalues --- 0.56489 0.57455 0.57571 0.59203 0.97881 Eigenvalues --- 1.07226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-1.82603074D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54889 -0.41339 -0.48790 0.15141 0.05333 RFO-DIIS coefs: -0.04233 0.19000 Iteration 1 RMS(Cart)= 0.00756402 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00002435 RMS(Int)= 0.00002349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76867 -0.00016 0.00117 -0.00171 -0.00054 2.76812 R2 2.86915 -0.00034 0.00033 -0.00130 -0.00097 2.86818 R3 2.06441 0.00009 0.00007 0.00028 0.00035 2.06476 R4 2.06429 -0.00002 -0.00030 0.00062 0.00032 2.06461 R5 2.65023 -0.00043 -0.00188 0.00075 -0.00115 2.64908 R6 2.64933 -0.00009 0.00108 -0.00031 0.00075 2.65008 R7 2.81872 -0.00028 0.00212 -0.00211 0.00001 2.81872 R8 2.30319 0.00003 0.00000 0.00006 0.00006 2.30325 R9 2.62107 -0.00009 -0.00024 0.00013 -0.00010 2.62097 R10 2.64107 0.00006 -0.00094 0.00112 0.00020 2.64126 R11 2.65014 0.00004 -0.00015 0.00014 -0.00001 2.65013 R12 2.05121 -0.00003 -0.00031 0.00028 -0.00003 2.05118 R13 2.64664 -0.00005 0.00013 -0.00006 0.00007 2.64671 R14 2.05190 -0.00003 -0.00021 0.00017 -0.00005 2.05185 R15 2.65031 -0.00003 -0.00048 0.00033 -0.00015 2.65016 R16 2.05191 -0.00003 -0.00019 0.00015 -0.00004 2.05187 R17 2.62094 -0.00006 0.00025 -0.00016 0.00009 2.62104 R18 2.05119 -0.00002 -0.00011 0.00008 -0.00003 2.05116 R19 2.82013 -0.00059 -0.00048 -0.00086 -0.00133 2.81880 R20 2.30308 -0.00023 -0.00075 0.00069 -0.00007 2.30302 R21 2.64935 -0.00026 -0.00053 -0.00026 -0.00080 2.64855 R22 2.64646 -0.00003 0.00080 -0.00031 0.00048 2.64694 R23 2.63755 0.00007 0.00002 0.00034 0.00036 2.63792 R24 2.05390 -0.00004 -0.00043 0.00022 -0.00021 2.05368 R25 2.64168 -0.00022 -0.00042 -0.00031 -0.00072 2.64096 R26 2.05357 0.00000 -0.00008 0.00012 0.00003 2.05361 R27 2.63928 0.00011 -0.00011 0.00062 0.00052 2.63980 R28 2.05356 -0.00003 -0.00013 0.00007 -0.00006 2.05350 R29 2.63988 -0.00021 -0.00043 -0.00024 -0.00066 2.63921 R30 2.05370 -0.00004 -0.00020 0.00007 -0.00013 2.05356 R31 2.05351 0.00013 -0.00011 0.00060 0.00049 2.05399 A1 1.98005 -0.00019 0.00315 -0.00288 0.00028 1.98033 A2 1.85932 0.00014 -0.00061 0.00147 0.00084 1.86017 A3 1.86265 0.00000 -0.00124 0.00083 -0.00040 1.86225 A4 1.93229 0.00006 -0.00009 -0.00061 -0.00071 1.93158 A5 1.93174 0.00002 -0.00150 0.00171 0.00024 1.93199 A6 1.89379 -0.00002 0.00018 -0.00042 -0.00024 1.89355 A7 2.16638 -0.00024 0.00102 -0.00266 -0.00148 2.16490 A8 2.16118 0.00014 -0.00121 0.00253 0.00148 2.16266 A9 1.95547 0.00010 -0.00014 0.00018 0.00013 1.95560 A10 1.84765 -0.00006 -0.00011 0.00012 -0.00002 1.84763 A11 2.18286 -0.00003 0.00057 -0.00077 -0.00017 2.18269 A12 2.25267 0.00010 -0.00049 0.00064 0.00018 2.25285 A13 2.27416 0.00009 -0.00014 0.00052 0.00037 2.27453 A14 1.88730 -0.00002 0.00001 -0.00017 -0.00015 1.88715 A15 2.12173 -0.00007 0.00012 -0.00035 -0.00023 2.12150 A16 2.04839 0.00003 -0.00015 0.00020 0.00005 2.04844 A17 2.11689 -0.00006 -0.00025 -0.00002 -0.00027 2.11662 A18 2.11790 0.00004 0.00040 -0.00019 0.00021 2.11812 A19 2.11317 0.00002 0.00006 0.00010 0.00016 2.11333 A20 2.08610 0.00001 0.00031 -0.00023 0.00009 2.08619 A21 2.08392 -0.00003 -0.00037 0.00013 -0.00024 2.08367 A22 2.11356 -0.00003 -0.00005 -0.00008 -0.00013 2.11343 A23 2.08384 -0.00001 -0.00018 0.00004 -0.00013 2.08371 A24 2.08579 0.00004 0.00023 0.00004 0.00026 2.08605 A25 2.04857 0.00000 -0.00019 0.00018 -0.00002 2.04855 A26 2.11779 0.00003 0.00014 0.00005 0.00018 2.11797 A27 2.11683 -0.00004 0.00006 -0.00022 -0.00017 2.11666 A28 2.12096 0.00005 0.00022 -0.00005 0.00016 2.12113 A29 1.88672 -0.00001 -0.00017 0.00033 0.00018 1.88690 A30 2.27550 -0.00004 -0.00004 -0.00029 -0.00034 2.27516 A31 1.84762 -0.00002 0.00036 -0.00046 -0.00012 1.84750 A32 2.18264 -0.00014 -0.00067 0.00053 -0.00013 2.18251 A33 2.25290 0.00016 0.00032 -0.00007 0.00026 2.25316 A34 2.10016 0.00032 0.00150 0.00064 0.00220 2.10236 A35 2.10457 -0.00036 -0.00085 -0.00108 -0.00188 2.10270 A36 2.07842 0.00005 -0.00077 0.00045 -0.00030 2.07812 A37 2.10310 -0.00008 -0.00022 0.00035 0.00013 2.10323 A38 2.08327 0.00004 0.00100 -0.00012 0.00089 2.08416 A39 2.09681 0.00004 -0.00080 -0.00024 -0.00102 2.09579 A40 2.09564 0.00006 0.00082 -0.00063 0.00018 2.09582 A41 2.09162 -0.00007 -0.00102 0.00052 -0.00050 2.09112 A42 2.09592 0.00001 0.00020 0.00012 0.00032 2.09624 A43 2.09032 -0.00002 -0.00026 0.00006 -0.00020 2.09011 A44 2.09640 -0.00000 0.00035 -0.00042 -0.00007 2.09633 A45 2.09646 0.00002 -0.00009 0.00036 0.00027 2.09674 A46 2.09608 -0.00007 -0.00055 0.00048 -0.00007 2.09601 A47 2.09630 0.00006 -0.00005 0.00025 0.00020 2.09649 A48 2.09081 0.00001 0.00060 -0.00073 -0.00013 2.09068 A49 2.10282 0.00006 0.00099 -0.00071 0.00027 2.10308 A50 2.08523 -0.00007 -0.00055 0.00019 -0.00036 2.08487 A51 2.09514 0.00001 -0.00044 0.00052 0.00009 2.09523 D1 -1.57553 -0.00011 -0.00655 -0.00058 -0.00714 -1.58267 D2 1.54604 -0.00004 0.00183 0.00242 0.00423 1.55027 D3 0.55489 -0.00007 -0.00516 -0.00211 -0.00727 0.54762 D4 -2.60673 0.00001 0.00322 0.00089 0.00410 -2.60262 D5 2.57559 -0.00002 -0.00586 -0.00150 -0.00734 2.56825 D6 -0.58602 0.00006 0.00252 0.00150 0.00403 -0.58199 D7 1.49198 0.00012 0.00155 0.00043 0.00197 1.49395 D8 -1.64112 0.00011 -0.00093 -0.00058 -0.00151 -1.64263 D9 -0.59732 0.00003 0.00027 0.00095 0.00120 -0.59612 D10 2.55276 0.00002 -0.00221 -0.00007 -0.00228 2.55049 D11 -2.69801 0.00000 0.00106 0.00075 0.00182 -2.69619 D12 0.45208 -0.00001 -0.00142 -0.00026 -0.00166 0.45041 D13 3.13079 0.00004 0.00409 0.00293 0.00699 3.13778 D14 -0.01643 0.00006 0.00492 0.00172 0.00662 -0.00982 D15 0.00714 -0.00003 -0.00342 0.00021 -0.00321 0.00393 D16 -3.14008 -0.00001 -0.00260 -0.00100 -0.00358 3.13952 D17 -3.13005 -0.00004 -0.00483 -0.00259 -0.00745 -3.13750 D18 0.01905 -0.00006 -0.00639 -0.00209 -0.00850 0.01055 D19 -0.00634 0.00002 0.00264 0.00006 0.00270 -0.00364 D20 -3.14042 -0.00000 0.00108 0.00056 0.00165 -3.13877 D21 3.13463 0.00002 0.00200 -0.00062 0.00138 3.13601 D22 -0.00507 0.00003 0.00286 -0.00041 0.00244 -0.00263 D23 -0.00103 -0.00001 0.00111 0.00067 0.00177 0.00075 D24 -3.14072 0.00000 0.00196 0.00087 0.00283 -3.13789 D25 -3.14070 0.00002 0.00113 0.00017 0.00130 -3.13940 D26 0.00083 0.00002 0.00123 0.00007 0.00130 0.00212 D27 -0.00122 0.00001 0.00018 -0.00006 0.00012 -0.00110 D28 3.14030 0.00001 0.00028 -0.00016 0.00011 3.14042 D29 3.14019 -0.00001 -0.00112 -0.00005 -0.00116 3.13902 D30 0.00136 -0.00001 -0.00132 0.00045 -0.00086 0.00050 D31 0.00029 -0.00001 -0.00035 0.00014 -0.00021 0.00008 D32 -3.13854 -0.00001 -0.00055 0.00064 0.00009 -3.13845 D33 0.00087 -0.00000 0.00025 -0.00013 0.00012 0.00098 D34 -3.14132 0.00001 0.00009 0.00013 0.00022 -3.14109 D35 -3.14065 0.00000 0.00015 -0.00003 0.00012 -3.14054 D36 0.00034 0.00001 -0.00001 0.00023 0.00023 0.00057 D37 0.00041 -0.00001 -0.00052 0.00026 -0.00026 0.00015 D38 3.14119 0.00001 -0.00062 0.00039 -0.00023 3.14096 D39 -3.14059 -0.00002 -0.00036 -0.00000 -0.00037 -3.14095 D40 0.00020 -0.00000 -0.00046 0.00012 -0.00034 -0.00014 D41 -0.00133 0.00001 0.00035 -0.00018 0.00016 -0.00117 D42 3.14033 0.00001 -0.00020 -0.00005 -0.00024 3.14008 D43 3.14107 -0.00001 0.00044 -0.00031 0.00013 3.14120 D44 -0.00046 -0.00001 -0.00011 -0.00017 -0.00028 -0.00073 D45 0.00099 -0.00000 0.00008 -0.00001 0.00007 0.00106 D46 3.13914 -0.00000 0.00033 -0.00063 -0.00031 3.13883 D47 -3.14066 -0.00000 0.00063 -0.00015 0.00048 -3.14019 D48 -0.00252 -0.00000 0.00088 -0.00077 0.00010 -0.00242 D49 0.00286 -0.00000 -0.00071 -0.00032 -0.00104 0.00182 D50 3.13653 0.00002 0.00093 -0.00085 0.00007 3.13660 D51 -3.13565 -0.00000 -0.00094 0.00023 -0.00070 -3.13635 D52 -0.00197 0.00002 0.00070 -0.00029 0.00041 -0.00157 D53 -3.13306 -0.00004 -0.00271 -0.00136 -0.00402 -3.13708 D54 0.00458 -0.00001 -0.00186 -0.00180 -0.00362 0.00096 D55 0.00016 -0.00003 -0.00023 -0.00036 -0.00059 -0.00043 D56 3.13780 -0.00001 0.00062 -0.00080 -0.00019 3.13761 D57 3.13433 0.00003 0.00239 0.00088 0.00332 3.13766 D58 -0.00353 0.00002 0.00172 0.00083 0.00260 -0.00094 D59 0.00113 0.00002 0.00001 -0.00013 -0.00012 0.00101 D60 -3.13673 0.00001 -0.00066 -0.00017 -0.00085 -3.13759 D61 -0.00141 0.00003 0.00025 0.00070 0.00096 -0.00045 D62 -3.13869 0.00002 0.00191 -0.00155 0.00036 -3.13833 D63 -3.13903 0.00000 -0.00061 0.00114 0.00055 -3.13847 D64 0.00688 -0.00000 0.00105 -0.00110 -0.00004 0.00684 D65 0.00137 -0.00001 -0.00006 -0.00054 -0.00060 0.00077 D66 -3.13771 -0.00001 0.00111 -0.00168 -0.00057 -3.13828 D67 3.13864 -0.00000 -0.00172 0.00171 -0.00001 3.13863 D68 -0.00044 0.00000 -0.00055 0.00057 0.00003 -0.00042 D69 -0.00009 -0.00000 -0.00016 0.00005 -0.00011 -0.00019 D70 -3.13881 -0.00001 0.00012 -0.00024 -0.00011 -3.13892 D71 3.13900 -0.00001 -0.00133 0.00119 -0.00014 3.13885 D72 0.00027 -0.00001 -0.00105 0.00090 -0.00015 0.00013 D73 -0.00118 -0.00000 0.00018 0.00028 0.00047 -0.00070 D74 3.13667 0.00001 0.00086 0.00033 0.00120 3.13788 D75 3.13756 0.00000 -0.00010 0.00058 0.00048 3.13804 D76 -0.00778 0.00001 0.00058 0.00062 0.00121 -0.00657 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.035520 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-7.538147D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314906 0.162297 0.080834 2 7 0 0.164845 0.082588 1.535774 3 6 0 1.051501 0.669330 2.449401 4 6 0 0.515961 0.344656 3.803161 5 6 0 1.000119 0.669858 5.061527 6 6 0 0.271171 0.215316 6.170004 7 6 0 -0.898264 -0.537978 6.006934 8 6 0 -1.378458 -0.862524 4.729900 9 6 0 -0.650983 -0.407195 3.640311 10 6 0 -0.889619 -0.582153 2.178309 11 8 0 -1.791353 -1.175279 1.612344 12 1 0 -2.283473 -1.447221 4.598638 13 1 0 -1.440811 -0.876343 6.884498 14 1 0 0.618292 0.450193 7.171645 15 1 0 1.907479 1.253106 5.182749 16 8 0 2.049242 1.301735 2.149202 17 6 0 -0.394967 1.353842 -0.535557 18 6 0 0.238530 2.602342 -0.600956 19 6 0 -0.415420 3.700209 -1.162778 20 6 0 -1.711583 3.561051 -1.666469 21 6 0 -2.349879 2.320027 -1.604612 22 6 0 -1.694477 1.222776 -1.041573 23 1 0 -2.193112 0.258317 -0.990680 24 1 0 -3.356765 2.204526 -1.996731 25 1 0 -2.219933 4.414632 -2.106714 26 1 0 0.087540 4.662354 -1.210462 27 1 0 1.245360 2.711275 -0.206649 28 1 0 1.388012 0.206436 -0.119965 29 1 0 -0.075723 -0.773077 -0.326768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464828 0.000000 3 C 2.531751 1.401835 0.000000 4 C 3.732211 2.309331 1.491604 0.000000 5 C 5.053161 3.670627 2.612631 1.386957 0.000000 6 C 6.089558 4.637350 3.828568 2.382981 1.402389 7 C 6.089403 4.637518 4.232638 2.763276 2.440599 8 C 5.052876 3.671166 3.667691 2.430010 2.848824 9 C 3.731908 2.309662 2.340005 1.397697 2.430233 10 C 2.530708 1.402364 2.325435 2.339824 3.667641 11 O 2.927620 2.326973 3.490712 3.526129 4.805592 12 H 5.454601 4.209004 4.496784 3.417666 3.934243 13 H 7.102898 5.666263 5.317031 3.848952 3.416446 14 H 7.103135 5.666021 4.747134 3.371690 2.155607 15 H 5.454878 4.208007 2.923129 2.159830 1.085438 16 O 2.929912 2.326707 1.218828 2.450006 3.159361 17 C 1.517774 2.493971 3.386857 4.546727 5.808739 18 C 2.534658 3.304574 3.701640 4.956850 6.031436 19 C 3.820572 4.550393 4.938211 6.065292 7.066028 20 C 4.325651 5.086752 5.739082 6.724879 7.808857 21 C 3.820681 4.603476 5.543393 6.431107 7.640873 22 C 2.534173 3.376363 4.475891 5.397090 6.694355 23 H 2.729014 3.460319 4.746642 5.507036 6.855311 24 H 4.687019 5.420604 6.446528 7.217747 8.435440 25 H 5.412313 6.141782 6.744461 7.679612 8.704926 26 H 4.687180 5.340603 5.501641 6.630420 7.490705 27 H 2.728677 3.333698 3.355848 4.712906 5.655192 28 H 1.092623 2.062268 2.632329 4.021256 5.216616 29 H 1.092546 2.063758 3.325401 4.319229 5.680953 6 7 8 9 10 6 C 0.000000 7 C 1.400579 0.000000 8 C 2.440679 1.402402 0.000000 9 C 2.763554 2.383098 1.386993 0.000000 10 C 4.232851 3.828890 2.613081 1.491647 0.000000 11 O 5.192305 4.529480 3.160294 2.450113 1.218704 12 H 3.429202 2.174586 1.085428 2.159878 2.923896 13 H 2.152464 1.085802 2.155545 3.371747 4.747482 14 H 1.085792 2.152435 3.416483 3.849219 5.317231 15 H 2.174669 3.429207 3.934253 3.417812 4.496510 16 O 4.528652 5.191766 4.805533 3.526338 3.490958 17 C 6.834072 6.829091 5.796945 4.539237 3.370137 18 C 7.179475 7.403926 6.560333 5.276068 4.374705 19 C 8.147735 8.342671 7.514628 6.324233 5.452188 20 C 8.748460 8.737542 7.784119 6.710720 5.711749 21 C 8.470205 8.258996 7.155301 6.150870 4.986531 22 C 7.542254 7.308603 6.144774 5.066136 3.777990 23 H 7.572974 7.160818 5.885998 4.926170 3.528168 24 H 9.155023 8.810461 7.652977 6.776326 5.593152 25 H 9.609574 9.597210 8.677312 7.664197 6.715580 26 H 8.618651 8.950199 8.243866 7.055192 6.320083 27 H 6.916687 7.332215 6.635207 5.302836 4.592692 28 H 6.388359 6.581801 5.684824 4.321310 3.330396 29 H 6.580677 6.391215 5.222549 4.025235 2.640888 11 12 13 14 15 11 O 0.000000 12 H 3.038764 0.000000 13 H 5.292245 2.502227 0.000000 14 H 6.273307 4.317498 2.466183 0.000000 15 H 5.685615 5.019665 4.317586 2.502474 0.000000 16 O 4.601520 5.685852 6.272760 5.291283 3.037247 17 C 3.599976 6.145923 7.818231 7.825870 6.165261 18 C 4.825924 7.056574 8.423388 8.073988 6.169042 19 C 5.776234 7.948559 9.314232 9.005208 7.186786 20 C 5.761059 8.041232 9.637573 9.654947 8.083069 21 C 4.783087 7.257884 9.116369 9.451402 8.082802 22 C 3.578174 6.267997 8.203247 8.567540 7.191467 23 H 2.998723 5.844442 7.991986 8.635065 7.477679 24 H 5.186427 7.614861 9.593689 10.145831 8.953346 25 H 6.727717 8.906577 10.461517 10.481424 8.953605 26 H 6.751032 8.757526 9.926802 9.395941 7.470495 27 H 5.256964 7.268874 8.388735 7.742410 5.622301 28 H 3.875357 6.203193 7.631327 7.336175 5.429931 29 H 2.620173 5.439509 7.340061 7.629171 6.196232 16 17 18 19 20 16 O 0.000000 17 C 3.631089 0.000000 18 C 3.540287 1.401552 0.000000 19 C 4.774563 2.428840 1.395925 0.000000 20 C 5.814435 2.807884 2.420202 1.397536 0.000000 21 C 5.871993 2.428595 2.790500 2.417075 1.396922 22 C 4.919625 1.400698 2.415339 2.790762 2.420396 23 H 5.380070 2.154214 3.399886 3.877684 3.405380 24 H 6.872315 3.410416 3.877188 3.403535 2.157743 25 H 6.784454 3.894544 3.405252 2.158166 1.086663 26 H 5.140951 3.410947 2.153588 1.086722 2.158159 27 H 2.860605 2.154409 1.086762 2.156471 3.405394 28 H 2.605000 2.160618 2.700561 4.067711 4.822095 29 H 3.866620 2.160854 3.401087 4.563397 4.822395 21 22 23 24 25 21 C 0.000000 22 C 1.396611 0.000000 23 H 2.156881 1.086927 0.000000 24 H 1.086700 2.153918 2.480717 0.000000 25 H 2.157861 3.405667 4.303627 2.487780 0.000000 26 H 3.403360 3.877473 4.964395 4.303762 2.487783 27 H 3.877257 3.399319 4.295905 4.963944 4.303479 28 H 4.543486 3.374025 3.685822 5.479737 5.888408 29 H 4.046228 2.667347 2.447016 4.734990 5.888817 26 27 28 29 26 H 0.000000 27 H 2.480907 0.000000 28 H 4.768188 2.510394 0.000000 29 H 5.509217 3.728324 1.773340 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210227 -0.002852 1.538519 2 7 0 -0.123548 -0.004830 0.932910 3 6 0 -0.848592 1.155531 0.627929 4 6 0 -2.132469 0.688472 0.029264 5 6 0 -3.217362 1.411345 -0.444141 6 6 0 -4.301983 0.684882 -0.956532 7 6 0 -4.285456 -0.715300 -0.985509 8 6 0 -3.183876 -1.436675 -0.502941 9 6 0 -2.115924 -0.708832 0.000518 10 6 0 -0.821213 -1.169265 0.580806 11 8 0 -0.412819 -2.305952 0.743277 12 1 0 -3.167157 -2.521806 -0.522077 13 1 0 -5.140539 -1.250038 -1.387820 14 1 0 -5.169593 1.215448 -1.336923 15 1 0 -3.225842 2.496450 -0.418639 16 8 0 -0.467084 2.294321 0.835659 17 6 0 2.336088 0.007874 0.520699 18 6 0 2.795837 1.217608 -0.017376 19 6 0 3.827612 1.228281 -0.957553 20 6 0 4.411951 0.027627 -1.369965 21 6 0 3.959018 -1.182286 -0.838598 22 6 0 2.926177 -1.191282 0.101445 23 1 0 2.571974 -2.133368 0.511842 24 1 0 4.410817 -2.119202 -1.153215 25 1 0 5.217257 0.035608 -2.099524 26 1 0 4.177386 2.172996 -1.365151 27 1 0 2.339486 2.151064 0.301145 28 1 0 1.260631 0.881114 2.178744 29 1 0 1.269429 -0.892184 2.170374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9292058 0.2507514 0.2265853 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.7608742580 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000750 0.000175 0.000015 Ang= 0.09 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. Inv3: Mode=1 IEnd= 16468947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 5.45D-15 for 2315 328. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 2307 350. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.469703430 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000162926 -0.000087750 -0.000061580 2 7 -0.000286266 0.000037014 0.000170054 3 6 -0.000101002 -0.000251935 0.000176294 4 6 0.000155212 0.000105929 -0.000189921 5 6 -0.000040851 -0.000002316 -0.000029153 6 6 -0.000059114 -0.000045157 0.000040651 7 6 0.000063490 0.000005944 0.000046830 8 6 0.000041693 0.000019473 -0.000068073 9 6 -0.000046431 -0.000035102 -0.000193521 10 6 -0.000028868 0.000054222 0.000153693 11 8 0.000224227 0.000109378 -0.000033512 12 1 0.000000958 0.000019179 -0.000020829 13 1 0.000005741 0.000025289 -0.000009079 14 1 -0.000010203 0.000005376 -0.000011719 15 1 -0.000014629 -0.000009248 -0.000016579 16 8 0.000037307 0.000091894 -0.000012711 17 6 -0.000133175 -0.000078471 -0.000177687 18 6 0.000097494 0.000018051 0.000051062 19 6 -0.000143990 -0.000047251 0.000014992 20 6 0.000031411 0.000013028 0.000015002 21 6 -0.000071693 -0.000013541 -0.000018907 22 6 0.000009531 0.000053244 0.000072353 23 1 0.000032887 0.000037254 0.000035563 24 1 -0.000004046 0.000007682 -0.000006150 25 1 -0.000004011 -0.000029409 -0.000016547 26 1 0.000011439 -0.000020507 -0.000003715 27 1 0.000065854 -0.000095259 0.000023720 28 1 -0.000000666 -0.000036433 0.000113575 29 1 0.000004774 0.000149421 -0.000044107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286266 RMS 0.000086934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295682 RMS 0.000060967 Search for a local minimum. Step number 24 out of a maximum of 168 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 19 20 21 22 23 24 DE= -3.91D-06 DEPred=-7.54D-09 R= 5.19D+02 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.9760D+00 7.2735D-02 Trust test= 5.19D+02 RLast= 2.42D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00061 0.00277 0.00767 0.01949 0.02017 Eigenvalues --- 0.02476 0.02537 0.02612 0.02622 0.02634 Eigenvalues --- 0.02657 0.02691 0.02735 0.02764 0.02774 Eigenvalues --- 0.02781 0.02790 0.02798 0.02848 0.02906 Eigenvalues --- 0.02946 0.02981 0.03016 0.03353 0.05464 Eigenvalues --- 0.06372 0.10172 0.14240 0.15489 0.15778 Eigenvalues --- 0.15962 0.15979 0.16000 0.16009 0.16016 Eigenvalues --- 0.16028 0.16112 0.19719 0.21525 0.22007 Eigenvalues --- 0.22072 0.22358 0.22630 0.23429 0.24043 Eigenvalues --- 0.24600 0.25001 0.25458 0.26058 0.27098 Eigenvalues --- 0.31120 0.31265 0.31340 0.31656 0.31795 Eigenvalues --- 0.32030 0.32165 0.32483 0.33030 0.33224 Eigenvalues --- 0.34323 0.35248 0.39241 0.41435 0.42015 Eigenvalues --- 0.44395 0.46339 0.48454 0.48899 0.49921 Eigenvalues --- 0.50939 0.52320 0.53426 0.53953 0.54265 Eigenvalues --- 0.55966 0.57306 0.57542 0.58471 0.97543 Eigenvalues --- 1.06645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.90077364D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51715 -0.30893 -0.28120 -0.01554 0.15969 RFO-DIIS coefs: -0.24863 0.10431 0.07315 Iteration 1 RMS(Cart)= 0.01226907 RMS(Int)= 0.00005054 Iteration 2 RMS(Cart)= 0.00008076 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76812 -0.00001 0.00001 -0.00001 0.00001 2.76813 R2 2.86818 -0.00005 -0.00049 0.00046 -0.00002 2.86815 R3 2.06476 -0.00002 0.00005 -0.00013 -0.00008 2.06468 R4 2.06461 -0.00011 -0.00000 -0.00009 -0.00009 2.06452 R5 2.64908 -0.00005 -0.00072 0.00047 -0.00026 2.64882 R6 2.65008 -0.00030 0.00014 -0.00049 -0.00036 2.64972 R7 2.81872 -0.00024 -0.00017 -0.00040 -0.00057 2.81816 R8 2.30325 0.00008 0.00014 -0.00015 -0.00002 2.30324 R9 2.62097 -0.00004 -0.00008 -0.00003 -0.00011 2.62086 R10 2.64126 0.00001 0.00008 0.00004 0.00014 2.64140 R11 2.65013 0.00003 0.00001 0.00007 0.00009 2.65022 R12 2.05118 -0.00002 -0.00001 -0.00004 -0.00005 2.05113 R13 2.64671 -0.00007 -0.00002 -0.00014 -0.00015 2.64656 R14 2.05185 -0.00001 -0.00002 -0.00002 -0.00004 2.05181 R15 2.65016 0.00003 -0.00005 0.00010 0.00005 2.65021 R16 2.05187 -0.00002 -0.00001 -0.00007 -0.00007 2.05180 R17 2.62104 -0.00008 -0.00003 -0.00011 -0.00014 2.62090 R18 2.05116 -0.00001 -0.00001 -0.00002 -0.00003 2.05113 R19 2.81880 -0.00024 -0.00086 -0.00007 -0.00093 2.81787 R20 2.30302 -0.00020 -0.00007 -0.00001 -0.00008 2.30293 R21 2.64855 -0.00010 -0.00027 -0.00024 -0.00051 2.64804 R22 2.64694 -0.00004 0.00019 0.00020 0.00038 2.64732 R23 2.63792 0.00004 0.00014 0.00021 0.00035 2.63827 R24 2.05368 0.00006 -0.00007 0.00013 0.00005 2.05374 R25 2.64096 0.00001 -0.00039 -0.00002 -0.00041 2.64055 R26 2.05361 -0.00001 0.00006 -0.00009 -0.00003 2.05357 R27 2.63980 -0.00002 0.00025 0.00002 0.00028 2.64008 R28 2.05350 -0.00001 -0.00004 -0.00001 -0.00004 2.05345 R29 2.63921 -0.00001 -0.00032 -0.00005 -0.00037 2.63885 R30 2.05356 0.00001 -0.00008 0.00008 0.00000 2.05357 R31 2.05399 -0.00005 0.00024 -0.00041 -0.00017 2.05383 A1 1.98033 -0.00017 -0.00004 -0.00017 -0.00020 1.98013 A2 1.86017 -0.00001 0.00015 -0.00017 -0.00002 1.86015 A3 1.86225 0.00011 -0.00090 0.00129 0.00038 1.86263 A4 1.93158 0.00016 0.00015 -0.00009 0.00006 1.93164 A5 1.93199 -0.00007 0.00026 -0.00041 -0.00013 1.93185 A6 1.89355 -0.00000 0.00034 -0.00042 -0.00007 1.89347 A7 2.16490 0.00005 -0.00088 -0.00019 -0.00100 2.16390 A8 2.16266 -0.00011 0.00061 0.00030 0.00099 2.16365 A9 1.95560 0.00005 0.00010 -0.00011 0.00003 1.95563 A10 1.84763 -0.00003 -0.00002 0.00006 0.00003 1.84766 A11 2.18269 0.00003 -0.00002 -0.00023 -0.00025 2.18243 A12 2.25285 0.00001 0.00005 0.00018 0.00023 2.25308 A13 2.27453 0.00006 0.00028 0.00013 0.00041 2.27495 A14 1.88715 -0.00003 -0.00012 -0.00008 -0.00020 1.88695 A15 2.12150 -0.00002 -0.00016 -0.00005 -0.00022 2.12128 A16 2.04844 0.00002 0.00007 0.00009 0.00016 2.04860 A17 2.11662 -0.00003 -0.00020 -0.00003 -0.00023 2.11639 A18 2.11812 0.00000 0.00014 -0.00006 0.00007 2.11819 A19 2.11333 -0.00001 0.00006 -0.00007 0.00000 2.11333 A20 2.08619 0.00001 0.00007 -0.00006 0.00001 2.08620 A21 2.08367 0.00001 -0.00014 0.00013 -0.00001 2.08366 A22 2.11343 -0.00001 -0.00009 -0.00002 -0.00010 2.11332 A23 2.08371 -0.00000 -0.00010 0.00006 -0.00004 2.08367 A24 2.08605 0.00001 0.00018 -0.00004 0.00014 2.08619 A25 2.04855 0.00002 0.00001 0.00008 0.00009 2.04864 A26 2.11797 0.00001 0.00015 0.00002 0.00016 2.11813 A27 2.11666 -0.00003 -0.00015 -0.00009 -0.00025 2.11642 A28 2.12113 0.00001 0.00011 -0.00004 0.00007 2.12120 A29 1.88690 0.00001 0.00008 0.00005 0.00014 1.88704 A30 2.27516 -0.00001 -0.00020 -0.00002 -0.00022 2.27494 A31 1.84750 0.00001 -0.00006 0.00008 0.00000 1.84750 A32 2.18251 -0.00017 -0.00013 -0.00022 -0.00034 2.18218 A33 2.25316 0.00016 0.00018 0.00014 0.00033 2.25349 A34 2.10236 -0.00010 0.00049 -0.00004 0.00049 2.10284 A35 2.10270 0.00003 -0.00043 -0.00012 -0.00051 2.10219 A36 2.07812 0.00007 -0.00016 0.00016 0.00002 2.07814 A37 2.10323 -0.00011 0.00003 -0.00025 -0.00023 2.10300 A38 2.08416 -0.00005 0.00011 -0.00006 0.00005 2.08421 A39 2.09579 0.00015 -0.00013 0.00031 0.00018 2.09597 A40 2.09582 0.00006 0.00009 0.00018 0.00028 2.09609 A41 2.09112 -0.00004 -0.00025 -0.00006 -0.00031 2.09082 A42 2.09624 -0.00001 0.00016 -0.00013 0.00003 2.09627 A43 2.09011 0.00001 -0.00004 -0.00004 -0.00008 2.09003 A44 2.09633 0.00002 -0.00011 0.00023 0.00012 2.09645 A45 2.09674 -0.00003 0.00015 -0.00019 -0.00004 2.09670 A46 2.09601 -0.00008 -0.00009 -0.00005 -0.00014 2.09586 A47 2.09649 0.00003 0.00014 -0.00006 0.00008 2.09657 A48 2.09068 0.00005 -0.00004 0.00011 0.00007 2.09075 A49 2.10308 0.00004 0.00017 -0.00001 0.00016 2.10324 A50 2.08487 -0.00005 -0.00033 -0.00007 -0.00039 2.08448 A51 2.09523 0.00001 0.00016 0.00008 0.00024 2.09546 D1 -1.58267 -0.00009 0.00093 0.00004 0.00096 -1.58171 D2 1.55027 -0.00008 0.00640 0.00051 0.00690 1.55717 D3 0.54762 -0.00001 0.00119 -0.00029 0.00090 0.54851 D4 -2.60262 0.00001 0.00665 0.00018 0.00684 -2.59579 D5 2.56825 0.00003 0.00121 -0.00024 0.00099 2.56924 D6 -0.58199 0.00005 0.00668 0.00023 0.00692 -0.57506 D7 1.49395 0.00003 0.01727 -0.00065 0.01660 1.51055 D8 -1.64263 0.00008 0.01736 -0.00039 0.01697 -1.62566 D9 -0.59612 0.00005 0.01700 -0.00026 0.01673 -0.57939 D10 2.55049 0.00010 0.01710 -0.00000 0.01710 2.56758 D11 -2.69619 -0.00001 0.01627 0.00059 0.01687 -2.67933 D12 0.45041 0.00004 0.01637 0.00085 0.01723 0.46765 D13 3.13778 0.00000 0.00360 -0.00046 0.00311 3.14089 D14 -0.00982 0.00004 0.00344 0.00038 0.00379 -0.00603 D15 0.00393 -0.00001 -0.00131 -0.00089 -0.00221 0.00172 D16 3.13952 0.00002 -0.00148 -0.00005 -0.00153 3.13799 D17 -3.13750 -0.00001 -0.00376 0.00042 -0.00337 -3.14087 D18 0.01055 0.00000 -0.00420 0.00075 -0.00348 0.00708 D19 -0.00364 0.00001 0.00109 0.00085 0.00194 -0.00170 D20 -3.13877 0.00002 0.00065 0.00117 0.00183 -3.13694 D21 3.13601 0.00001 0.00039 0.00063 0.00102 3.13702 D22 -0.00263 0.00001 0.00102 0.00057 0.00158 -0.00105 D23 0.00075 -0.00002 0.00057 -0.00026 0.00030 0.00105 D24 -3.13789 -0.00002 0.00120 -0.00032 0.00087 -3.13702 D25 -3.13940 0.00001 0.00072 0.00009 0.00081 -3.13859 D26 0.00212 0.00000 0.00073 0.00002 0.00075 0.00287 D27 -0.00110 0.00001 0.00002 0.00015 0.00017 -0.00093 D28 3.14042 0.00000 0.00003 0.00009 0.00012 3.14054 D29 3.13902 -0.00000 -0.00066 -0.00008 -0.00074 3.13829 D30 0.00050 -0.00001 -0.00038 -0.00007 -0.00045 0.00005 D31 0.00008 -0.00001 -0.00009 -0.00013 -0.00023 -0.00015 D32 -3.13845 -0.00001 0.00018 -0.00012 0.00006 -3.13839 D33 0.00098 -0.00000 0.00012 -0.00009 0.00003 0.00101 D34 -3.14109 0.00000 0.00022 -0.00004 0.00018 -3.14091 D35 -3.14054 0.00000 0.00011 -0.00003 0.00008 -3.14045 D36 0.00057 0.00001 0.00021 0.00002 0.00024 0.00081 D37 0.00015 -0.00000 -0.00018 0.00001 -0.00018 -0.00003 D38 3.14096 0.00001 -0.00008 0.00029 0.00021 3.14118 D39 -3.14095 -0.00001 -0.00029 -0.00005 -0.00033 -3.14129 D40 -0.00014 0.00001 -0.00018 0.00024 0.00006 -0.00008 D41 -0.00117 0.00000 0.00011 0.00002 0.00012 -0.00105 D42 3.14008 0.00001 -0.00012 0.00038 0.00026 3.14034 D43 3.14120 -0.00001 -0.00000 -0.00027 -0.00027 3.14094 D44 -0.00073 -0.00000 -0.00022 0.00009 -0.00013 -0.00086 D45 0.00106 0.00000 0.00003 0.00004 0.00008 0.00114 D46 3.13883 0.00000 -0.00032 0.00003 -0.00028 3.13855 D47 -3.14019 -0.00001 0.00025 -0.00031 -0.00006 -3.14025 D48 -0.00242 -0.00000 -0.00009 -0.00033 -0.00042 -0.00284 D49 0.00182 0.00000 -0.00040 -0.00045 -0.00085 0.00097 D50 3.13660 -0.00001 0.00007 -0.00080 -0.00074 3.13586 D51 -3.13635 -0.00000 -0.00009 -0.00044 -0.00053 -3.13688 D52 -0.00157 -0.00002 0.00038 -0.00079 -0.00042 -0.00198 D53 -3.13708 0.00004 -0.00055 0.00044 -0.00005 -3.13713 D54 0.00096 0.00004 0.00010 -0.00023 -0.00009 0.00087 D55 -0.00043 -0.00001 -0.00060 0.00019 -0.00041 -0.00085 D56 3.13761 -0.00000 0.00005 -0.00049 -0.00046 3.13715 D57 3.13766 -0.00003 -0.00001 -0.00021 -0.00016 3.13750 D58 -0.00094 -0.00002 -0.00037 0.00033 0.00001 -0.00093 D59 0.00101 0.00002 0.00016 0.00005 0.00020 0.00121 D60 -3.13759 0.00003 -0.00020 0.00059 0.00037 -3.13721 D61 -0.00045 -0.00000 0.00063 -0.00031 0.00032 -0.00013 D62 -3.13833 0.00001 0.00060 -0.00056 0.00004 -3.13829 D63 -3.13847 -0.00001 -0.00002 0.00037 0.00036 -3.13811 D64 0.00684 0.00000 -0.00005 0.00012 0.00008 0.00692 D65 0.00077 0.00001 -0.00021 0.00021 -0.00001 0.00076 D66 -3.13828 0.00001 -0.00006 -0.00009 -0.00015 -3.13843 D67 3.13863 -0.00000 -0.00019 0.00046 0.00027 3.13890 D68 -0.00042 -0.00000 -0.00003 0.00016 0.00013 -0.00029 D69 -0.00019 -0.00001 -0.00022 0.00002 -0.00020 -0.00040 D70 -3.13892 -0.00001 0.00002 -0.00029 -0.00027 -3.13919 D71 3.13885 -0.00001 -0.00038 0.00032 -0.00006 3.13879 D72 0.00013 -0.00001 -0.00014 0.00000 -0.00013 -0.00000 D73 -0.00070 -0.00001 0.00025 -0.00015 0.00011 -0.00060 D74 3.13788 -0.00002 0.00061 -0.00069 -0.00007 3.13781 D75 3.13804 -0.00000 0.00001 0.00016 0.00017 3.13821 D76 -0.00657 -0.00002 0.00036 -0.00038 -0.00000 -0.00657 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.059192 0.001800 NO RMS Displacement 0.012263 0.001200 NO Predicted change in Energy=-4.010161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317031 0.165848 0.082702 2 7 0 0.163165 0.086177 1.537249 3 6 0 1.046910 0.675219 2.452003 4 6 0 0.511996 0.346916 3.804806 5 6 0 0.993142 0.673121 5.064003 6 6 0 0.265821 0.213143 6.171366 7 6 0 -0.899192 -0.546422 6.006430 8 6 0 -1.376549 -0.871832 4.728523 9 6 0 -0.650799 -0.411079 3.640155 10 6 0 -0.887380 -0.585771 2.178289 11 8 0 -1.784926 -1.183636 1.610748 12 1 0 -2.278269 -1.461182 4.595522 13 1 0 -1.440614 -0.888685 6.883130 14 1 0 0.610719 0.448839 7.173558 15 1 0 1.897159 1.261201 5.186598 16 8 0 2.041912 1.312392 2.152834 17 6 0 -0.392394 1.356735 -0.535444 18 6 0 0.246882 2.600998 -0.617419 19 6 0 -0.407464 3.697881 -1.181163 20 6 0 -1.709542 3.561939 -1.669646 21 6 0 -2.353908 2.324851 -1.590839 22 6 0 -1.698234 1.228783 -1.026296 23 1 0 -2.201151 0.267453 -0.961978 24 1 0 -3.365687 2.211723 -1.970872 25 1 0 -2.218075 4.414724 -2.111164 26 1 0 0.100149 4.656828 -1.241785 27 1 0 1.258404 2.707662 -0.234585 28 1 0 1.390589 0.211024 -0.115208 29 1 0 -0.071556 -0.769755 -0.326196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464831 0.000000 3 C 2.530962 1.401695 0.000000 4 C 3.731602 2.309000 1.491305 0.000000 5 C 5.052505 3.670335 2.612554 1.386899 0.000000 6 C 6.089063 4.636992 3.828482 2.383087 1.402436 7 C 6.089096 4.637064 4.232455 2.763450 2.440570 8 C 5.052588 3.670521 3.667296 2.430062 2.848659 9 C 3.731623 2.309115 2.339650 1.397769 2.430097 10 C 2.531210 1.402174 2.325186 2.339598 3.667222 11 O 2.928184 2.326561 3.490322 3.525951 4.805224 12 H 5.454205 4.208082 4.496187 3.417606 3.934063 13 H 7.102618 5.665766 5.316809 3.849088 3.416377 14 H 7.102576 5.665670 4.747062 3.371739 2.155638 15 H 5.454022 4.207751 2.923065 2.159616 1.085410 16 O 2.928349 2.326422 1.218820 2.449856 3.159666 17 C 1.517762 2.493796 3.385395 4.547024 5.808687 18 C 2.534768 3.312692 3.710798 4.970639 6.045839 19 C 3.820668 4.556291 4.944854 6.077356 7.079051 20 C 4.325639 5.086465 5.737523 6.726160 7.809725 21 C 3.820465 4.596983 5.534566 6.421730 7.630064 22 C 2.533970 3.367806 4.465513 5.385383 6.681617 23 H 2.728172 3.445139 4.729845 5.485409 6.832314 24 H 4.686703 5.410883 6.433792 7.202249 8.417609 25 H 5.412279 6.141461 6.742886 7.681084 8.706005 26 H 4.687239 5.349565 5.513042 6.649288 7.512011 27 H 2.729042 3.348302 3.375397 4.737818 5.681967 28 H 1.092582 2.062225 2.631381 4.019565 5.214952 29 H 1.092497 2.064010 3.325252 4.318873 5.680644 6 7 8 9 10 6 C 0.000000 7 C 1.400499 0.000000 8 C 2.440563 1.402430 0.000000 9 C 2.763489 2.383123 1.386921 0.000000 10 C 4.232352 3.828362 2.612434 1.491154 0.000000 11 O 5.191896 4.529082 3.159827 2.449812 1.218661 12 H 3.429146 2.174696 1.085414 2.159653 2.923001 13 H 2.152337 1.085764 2.155625 3.371765 4.746931 14 H 1.085770 2.152339 3.416373 3.849133 5.316713 15 H 2.174731 3.429170 3.934059 3.417615 4.496097 16 O 4.528956 5.191867 4.805297 3.526069 3.490619 17 C 6.835375 6.831908 5.800380 4.541758 3.373824 18 C 7.196514 7.422609 6.578387 5.292011 4.388398 19 C 8.164336 8.361663 7.532979 6.339390 5.464971 20 C 8.752026 8.743995 7.791391 6.715638 5.717172 21 C 8.460149 8.250995 7.149010 6.144037 4.982846 22 C 7.529633 7.297195 6.134655 5.055891 3.770869 23 H 7.548079 7.135559 5.861718 4.903430 3.509311 24 H 9.136641 8.793652 7.638512 6.762642 5.584220 25 H 9.613705 9.604570 8.685456 7.669576 6.721243 26 H 8.644570 8.978258 8.269902 7.076788 6.336952 27 H 6.945793 7.361695 6.662446 5.327777 4.612271 28 H 6.386401 6.579611 5.682548 4.319378 3.329287 29 H 6.580138 6.390384 5.221456 4.024439 2.640428 11 12 13 14 15 11 O 0.000000 12 H 3.037975 0.000000 13 H 5.291838 2.502512 0.000000 14 H 6.272874 4.317488 2.466027 0.000000 15 H 5.685216 5.019456 4.317518 2.502573 0.000000 16 O 4.600946 5.685367 6.272832 5.291664 3.037646 17 C 3.605381 6.150121 7.821503 7.826828 6.163842 18 C 4.839053 7.074776 8.442972 8.090952 6.181027 19 C 5.789765 7.967806 9.334710 9.021881 7.197019 20 C 5.769502 8.050312 9.645224 9.658016 8.081446 21 C 4.783658 7.253332 9.108736 9.440503 8.070724 22 C 3.575092 6.259168 8.192012 8.554367 7.178298 23 H 2.982922 5.820647 7.966228 8.609673 7.455781 24 H 5.182208 7.601989 9.576627 10.126212 8.934787 25 H 6.736608 8.916812 10.470335 10.485056 8.951938 26 H 6.767679 8.784137 9.956952 9.422624 7.488901 27 H 5.273453 7.295015 8.419042 7.771895 5.647077 28 H 3.874003 6.200626 7.629011 7.334226 5.428502 29 H 2.618910 5.437919 7.339131 7.628681 6.196089 16 17 18 19 20 16 O 0.000000 17 C 3.626935 0.000000 18 C 3.543578 1.401281 0.000000 19 C 4.775515 2.428610 1.396112 0.000000 20 C 5.809065 2.807885 2.420369 1.397320 0.000000 21 C 5.862031 2.428713 2.790684 2.416959 1.397070 22 C 4.909436 1.400902 2.415292 2.790433 2.420257 23 H 5.366334 2.154081 3.399562 3.877266 3.405306 24 H 6.859729 3.410561 3.877374 3.403438 2.157924 25 H 6.778912 3.894523 3.405421 2.158027 1.086640 26 H 5.145789 3.410591 2.153555 1.086704 2.157969 27 H 2.874097 2.154218 1.086791 2.156771 3.405568 28 H 2.604083 2.160620 2.696712 4.065393 4.822418 29 H 3.866222 2.160713 3.398263 4.561094 4.821974 21 22 23 24 25 21 C 0.000000 22 C 1.396418 0.000000 23 H 2.156777 1.086838 0.000000 24 H 1.086701 2.153786 2.480766 0.000000 25 H 2.157952 3.405495 4.303577 2.487953 0.000000 26 H 3.403285 3.877127 4.963959 4.303734 2.487689 27 H 3.877469 3.399353 4.295607 4.964158 4.303664 28 H 4.546098 3.377387 3.690637 5.483470 5.888751 29 H 4.047844 2.670277 2.452590 4.737666 5.888335 26 27 28 29 26 H 0.000000 27 H 2.480979 0.000000 28 H 4.764408 2.502983 0.000000 29 H 5.505960 3.724193 1.773220 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209455 -0.002865 1.536841 2 7 0 -0.123356 -0.004656 0.929107 3 6 0 -0.845692 1.156513 0.621427 4 6 0 -2.131102 0.691063 0.025551 5 6 0 -3.214395 1.414811 -0.450005 6 6 0 -4.301798 0.689260 -0.957901 7 6 0 -4.289530 -0.711004 -0.980457 8 6 0 -3.189431 -1.433369 -0.495916 9 6 0 -2.118781 -0.706469 0.002958 10 6 0 -0.825391 -1.168281 0.583831 11 8 0 -0.420365 -2.305348 0.751655 12 1 0 -3.175647 -2.518601 -0.510183 13 1 0 -5.146567 -1.244938 -1.379564 14 1 0 -5.168144 1.220676 -1.339922 15 1 0 -3.219532 2.500013 -0.429382 16 8 0 -0.460547 2.294839 0.824892 17 6 0 2.336727 0.006322 0.520586 18 6 0 2.811647 1.216087 -0.003350 19 6 0 3.844963 1.224445 -0.942134 20 6 0 4.415120 0.021688 -1.367339 21 6 0 3.946599 -1.188626 -0.850200 22 6 0 2.912693 -1.195346 0.088403 23 1 0 2.546111 -2.137308 0.487830 24 1 0 4.387114 -2.127460 -1.174943 25 1 0 5.221394 0.027972 -2.095811 26 1 0 4.206601 2.169368 -1.338698 27 1 0 2.366082 2.151429 0.324860 28 1 0 1.259327 0.881660 2.176265 29 1 0 1.267558 -0.891528 2.169653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9301558 0.2506292 0.2263942 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.7262850155 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000186 0.000066 0.000926 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16286700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 2156 747. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2151 775. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -783.469707349 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000140765 -0.000004157 -0.000059024 2 7 -0.000075781 -0.000061125 0.000048950 3 6 -0.000087711 -0.000023852 0.000102787 4 6 0.000051923 -0.000009963 -0.000048016 5 6 -0.000007394 0.000006707 -0.000016071 6 6 -0.000025992 -0.000007281 0.000012310 7 6 0.000029588 0.000018916 0.000009963 8 6 0.000010894 0.000017268 -0.000030637 9 6 -0.000004947 -0.000025690 0.000037124 10 6 -0.000024664 0.000085296 -0.000100271 11 8 0.000052482 0.000010835 -0.000043071 12 1 -0.000007882 0.000005802 -0.000000099 13 1 -0.000008498 0.000000908 0.000003325 14 1 0.000004372 0.000004535 -0.000000691 15 1 0.000004851 -0.000000260 0.000007941 16 8 0.000094837 0.000071193 0.000006589 17 6 -0.000242336 -0.000176897 -0.000192786 18 6 0.000082487 0.000091668 0.000015977 19 6 0.000023664 -0.000014562 0.000083014 20 6 -0.000056937 -0.000048914 0.000005984 21 6 -0.000067075 0.000053140 -0.000015744 22 6 0.000089962 0.000022164 0.000098026 23 1 -0.000003725 -0.000017448 0.000021406 24 1 0.000001444 0.000010884 -0.000016742 25 1 -0.000003037 -0.000013822 -0.000022086 26 1 0.000009798 -0.000000011 -0.000014237 27 1 0.000043305 -0.000069324 0.000016745 28 1 0.000003811 -0.000016335 0.000075155 29 1 -0.000028203 0.000090327 0.000014179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242336 RMS 0.000059514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185910 RMS 0.000043154 Search for a local minimum. Step number 25 out of a maximum of 168 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 20 21 22 23 24 25 DE= -3.92D-06 DEPred=-4.01D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.9760D+00 1.3216D-01 Trust test= 9.77D-01 RLast= 4.41D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00077 0.00288 0.00698 0.01938 0.02024 Eigenvalues --- 0.02459 0.02540 0.02612 0.02623 0.02633 Eigenvalues --- 0.02651 0.02691 0.02737 0.02760 0.02775 Eigenvalues --- 0.02784 0.02790 0.02799 0.02852 0.02911 Eigenvalues --- 0.02948 0.02982 0.03031 0.03395 0.05519 Eigenvalues --- 0.06393 0.10188 0.14020 0.15378 0.15710 Eigenvalues --- 0.15960 0.15985 0.16000 0.16008 0.16025 Eigenvalues --- 0.16047 0.16093 0.18923 0.21322 0.22007 Eigenvalues --- 0.22054 0.22221 0.22628 0.23461 0.24006 Eigenvalues --- 0.24599 0.24951 0.25322 0.26081 0.27088 Eigenvalues --- 0.31158 0.31295 0.31406 0.31657 0.31802 Eigenvalues --- 0.32071 0.32147 0.32481 0.33031 0.33228 Eigenvalues --- 0.34323 0.35319 0.37989 0.41399 0.42017 Eigenvalues --- 0.44441 0.46368 0.48465 0.48897 0.50045 Eigenvalues --- 0.50943 0.52314 0.53466 0.53783 0.54440 Eigenvalues --- 0.55934 0.57285 0.57547 0.58375 0.97454 Eigenvalues --- 1.06704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.09695260D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01714 -0.02691 0.03686 -0.04872 -0.05064 RFO-DIIS coefs: 0.15586 -0.21667 0.10696 0.02612 Iteration 1 RMS(Cart)= 0.00370874 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00001120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76813 -0.00002 0.00007 -0.00014 -0.00007 2.76806 R2 2.86815 -0.00005 -0.00000 0.00014 0.00013 2.86829 R3 2.06468 -0.00001 -0.00006 0.00004 -0.00002 2.06466 R4 2.06452 -0.00007 -0.00005 -0.00005 -0.00010 2.06442 R5 2.64882 0.00008 0.00004 0.00020 0.00023 2.64905 R6 2.64972 -0.00015 -0.00015 -0.00010 -0.00025 2.64947 R7 2.81816 -0.00006 -0.00014 -0.00009 -0.00022 2.81793 R8 2.30324 0.00011 0.00003 -0.00000 0.00003 2.30326 R9 2.62086 -0.00000 -0.00000 -0.00001 -0.00001 2.62084 R10 2.64140 0.00002 0.00002 0.00004 0.00006 2.64146 R11 2.65022 0.00000 0.00002 0.00001 0.00003 2.65025 R12 2.05113 0.00000 0.00001 0.00001 0.00002 2.05114 R13 2.64656 -0.00002 -0.00003 -0.00002 -0.00005 2.64651 R14 2.05181 0.00000 0.00000 -0.00000 0.00000 2.05181 R15 2.65021 0.00002 0.00003 0.00001 0.00004 2.65025 R16 2.05180 0.00001 0.00001 0.00001 0.00002 2.05181 R17 2.62090 -0.00003 -0.00004 -0.00001 -0.00006 2.62084 R18 2.05113 0.00000 0.00000 0.00000 0.00001 2.05114 R19 2.81787 0.00003 -0.00004 0.00005 0.00001 2.81788 R20 2.30293 -0.00002 0.00000 0.00004 0.00004 2.30298 R21 2.64804 0.00002 0.00009 -0.00006 0.00002 2.64806 R22 2.64732 -0.00008 -0.00009 0.00008 -0.00001 2.64731 R23 2.63827 -0.00002 -0.00003 0.00006 0.00003 2.63830 R24 2.05374 0.00004 0.00003 0.00002 0.00005 2.05379 R25 2.64055 0.00009 0.00002 0.00001 0.00004 2.64059 R26 2.05357 0.00001 0.00001 0.00000 0.00002 2.05359 R27 2.64008 -0.00002 -0.00002 0.00003 0.00001 2.64009 R28 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 R29 2.63885 0.00005 0.00004 -0.00001 0.00003 2.63887 R30 2.05357 0.00000 0.00000 0.00000 0.00001 2.05357 R31 2.05383 0.00002 -0.00001 0.00001 -0.00000 2.05382 A1 1.98013 -0.00016 -0.00023 0.00004 -0.00018 1.97995 A2 1.86015 0.00002 -0.00006 0.00005 -0.00001 1.86014 A3 1.86263 0.00004 -0.00013 -0.00003 -0.00016 1.86247 A4 1.93164 0.00013 0.00020 0.00013 0.00033 1.93196 A5 1.93185 -0.00003 0.00003 -0.00017 -0.00012 1.93174 A6 1.89347 0.00001 0.00016 -0.00003 0.00014 1.89361 A7 2.16390 0.00015 -0.00005 -0.00000 -0.00000 2.16390 A8 2.16365 -0.00019 -0.00009 0.00002 -0.00002 2.16363 A9 1.95563 0.00004 0.00002 -0.00002 0.00002 1.95565 A10 1.84766 -0.00003 -0.00001 -0.00002 -0.00004 1.84762 A11 2.18243 0.00006 0.00000 -0.00001 -0.00000 2.18243 A12 2.25308 -0.00003 0.00001 0.00002 0.00004 2.25312 A13 2.27495 -0.00000 0.00003 -0.00002 0.00001 2.27496 A14 1.88695 0.00000 -0.00001 0.00002 0.00002 1.88698 A15 2.12128 0.00000 -0.00003 -0.00000 -0.00003 2.12125 A16 2.04860 0.00000 0.00002 0.00000 0.00003 2.04863 A17 2.11639 0.00001 -0.00002 0.00004 0.00002 2.11641 A18 2.11819 -0.00001 -0.00000 -0.00005 -0.00005 2.11814 A19 2.11333 -0.00001 -0.00001 -0.00000 -0.00001 2.11331 A20 2.08620 -0.00000 -0.00000 -0.00004 -0.00004 2.08615 A21 2.08366 0.00001 0.00001 0.00005 0.00006 2.08372 A22 2.11332 0.00000 -0.00001 0.00001 -0.00000 2.11332 A23 2.08367 0.00000 0.00000 0.00003 0.00003 2.08370 A24 2.08619 -0.00001 0.00001 -0.00004 -0.00003 2.08616 A25 2.04864 0.00000 0.00002 0.00000 0.00002 2.04865 A26 2.11813 -0.00000 0.00001 -0.00002 -0.00001 2.11812 A27 2.11642 -0.00000 -0.00003 0.00002 -0.00001 2.11641 A28 2.12120 -0.00001 0.00001 -0.00001 -0.00000 2.12120 A29 1.88704 -0.00001 -0.00001 -0.00001 -0.00002 1.88702 A30 2.27494 0.00001 0.00000 0.00002 0.00002 2.27496 A31 1.84750 -0.00001 -0.00000 0.00002 0.00001 1.84751 A32 2.18218 -0.00007 -0.00003 0.00002 -0.00000 2.18217 A33 2.25349 0.00007 0.00003 -0.00005 -0.00001 2.25348 A34 2.10284 -0.00016 -0.00028 -0.00002 -0.00027 2.10258 A35 2.10219 0.00009 0.00017 -0.00005 0.00015 2.10234 A36 2.07814 0.00008 0.00003 0.00007 0.00012 2.07826 A37 2.10300 -0.00006 -0.00003 -0.00003 -0.00006 2.10294 A38 2.08421 -0.00004 -0.00018 0.00009 -0.00008 2.08412 A39 2.09597 0.00010 0.00021 -0.00007 0.00015 2.09612 A40 2.09609 -0.00001 -0.00002 -0.00001 -0.00003 2.09607 A41 2.09082 0.00000 0.00004 0.00000 0.00004 2.09086 A42 2.09627 0.00000 -0.00003 0.00001 -0.00001 2.09625 A43 2.09003 0.00003 0.00003 0.00002 0.00005 2.09009 A44 2.09645 -0.00000 -0.00003 0.00005 0.00002 2.09647 A45 2.09670 -0.00003 -0.00000 -0.00007 -0.00007 2.09662 A46 2.09586 -0.00004 -0.00002 0.00001 -0.00000 2.09586 A47 2.09657 0.00000 0.00002 -0.00007 -0.00005 2.09652 A48 2.09075 0.00004 -0.00001 0.00006 0.00005 2.09080 A49 2.10324 -0.00000 -0.00001 -0.00006 -0.00008 2.10316 A50 2.08448 -0.00001 -0.00005 0.00001 -0.00004 2.08444 A51 2.09546 0.00001 0.00006 0.00005 0.00011 2.09557 D1 -1.58171 -0.00006 0.00062 -0.00016 0.00046 -1.58125 D2 1.55717 -0.00008 0.00023 -0.00011 0.00011 1.55729 D3 0.54851 0.00001 0.00069 0.00007 0.00075 0.54927 D4 -2.59579 -0.00001 0.00029 0.00011 0.00041 -2.59538 D5 2.56924 0.00004 0.00077 0.00005 0.00083 2.57007 D6 -0.57506 0.00003 0.00038 0.00009 0.00048 -0.57458 D7 1.51055 0.00003 0.00482 0.00013 0.00494 1.51550 D8 -1.62566 0.00008 0.00567 0.00008 0.00576 -1.61989 D9 -0.57939 0.00003 0.00491 -0.00006 0.00484 -0.57456 D10 2.56758 0.00008 0.00576 -0.00011 0.00566 2.57324 D11 -2.67933 -0.00004 0.00453 -0.00000 0.00453 -2.67480 D12 0.46765 0.00001 0.00538 -0.00004 0.00535 0.47300 D13 3.14089 -0.00000 -0.00010 0.00004 -0.00007 3.14082 D14 -0.00603 -0.00000 -0.00011 -0.00018 -0.00030 -0.00633 D15 0.00172 0.00002 0.00024 0.00000 0.00024 0.00197 D16 3.13799 0.00001 0.00024 -0.00022 0.00001 3.13800 D17 -3.14087 0.00000 0.00017 0.00008 0.00023 -3.14063 D18 0.00708 0.00001 0.00033 0.00010 0.00041 0.00749 D19 -0.00170 -0.00001 -0.00020 0.00012 -0.00008 -0.00177 D20 -3.13694 -0.00000 -0.00004 0.00014 0.00010 -3.13684 D21 3.13702 -0.00000 -0.00014 0.00009 -0.00006 3.13696 D22 -0.00105 -0.00001 -0.00018 -0.00013 -0.00032 -0.00136 D23 0.00105 0.00000 -0.00014 0.00032 0.00018 0.00123 D24 -3.13702 -0.00001 -0.00017 0.00011 -0.00007 -3.13709 D25 -3.13859 -0.00001 -0.00005 -0.00029 -0.00034 -3.13893 D26 0.00287 -0.00001 -0.00006 -0.00022 -0.00028 0.00259 D27 -0.00093 -0.00000 -0.00001 -0.00005 -0.00006 -0.00099 D28 3.14054 0.00000 -0.00002 0.00002 0.00001 3.14054 D29 3.13829 0.00001 0.00004 0.00029 0.00033 3.13862 D30 0.00005 0.00001 0.00007 0.00020 0.00027 0.00032 D31 -0.00015 0.00000 0.00001 0.00010 0.00011 -0.00005 D32 -3.13839 -0.00000 0.00004 0.00001 0.00004 -3.13835 D33 0.00101 -0.00000 0.00000 -0.00001 -0.00001 0.00100 D34 -3.14091 -0.00000 0.00002 0.00001 0.00003 -3.14088 D35 -3.14045 -0.00000 0.00001 -0.00009 -0.00008 -3.14053 D36 0.00081 -0.00000 0.00003 -0.00006 -0.00003 0.00078 D37 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D38 3.14118 0.00000 0.00004 0.00006 0.00010 3.14128 D39 -3.14129 -0.00000 -0.00001 0.00001 -0.00001 -3.14130 D40 -0.00008 0.00000 0.00002 0.00004 0.00006 -0.00003 D41 -0.00105 0.00000 -0.00000 0.00001 0.00001 -0.00104 D42 3.14034 0.00000 0.00003 0.00008 0.00010 3.14044 D43 3.14094 -0.00000 -0.00004 -0.00002 -0.00006 3.14088 D44 -0.00086 0.00000 -0.00001 0.00005 0.00004 -0.00083 D45 0.00114 -0.00000 -0.00000 -0.00007 -0.00008 0.00106 D46 3.13855 0.00000 -0.00003 0.00003 0.00000 3.13855 D47 -3.14025 -0.00001 -0.00004 -0.00014 -0.00017 -3.14042 D48 -0.00284 -0.00000 -0.00007 -0.00003 -0.00010 -0.00293 D49 0.00097 0.00000 0.00007 -0.00020 -0.00013 0.00084 D50 3.13586 -0.00001 -0.00010 -0.00022 -0.00032 3.13554 D51 -3.13688 -0.00000 0.00010 -0.00030 -0.00020 -3.13707 D52 -0.00198 -0.00001 -0.00007 -0.00032 -0.00039 -0.00237 D53 -3.13713 0.00005 0.00068 0.00007 0.00079 -3.13634 D54 0.00087 0.00004 0.00076 0.00003 0.00083 0.00170 D55 -0.00085 -0.00000 -0.00012 0.00011 -0.00002 -0.00086 D56 3.13715 -0.00001 -0.00005 0.00007 0.00002 3.13717 D57 3.13750 -0.00004 -0.00078 0.00002 -0.00071 3.13679 D58 -0.00093 -0.00003 -0.00068 0.00007 -0.00057 -0.00150 D59 0.00121 0.00001 0.00013 -0.00002 0.00010 0.00131 D60 -3.13721 0.00002 0.00023 0.00003 0.00024 -3.13697 D61 -0.00013 -0.00001 0.00002 -0.00008 -0.00005 -0.00019 D62 -3.13829 0.00001 0.00008 -0.00003 0.00005 -3.13824 D63 -3.13811 -0.00000 -0.00006 -0.00005 -0.00009 -3.13820 D64 0.00692 0.00001 0.00000 0.00000 0.00002 0.00694 D65 0.00076 0.00001 0.00007 -0.00003 0.00004 0.00080 D66 -3.13843 0.00002 0.00008 0.00010 0.00018 -3.13825 D67 3.13890 -0.00000 0.00002 -0.00008 -0.00006 3.13884 D68 -0.00029 0.00000 0.00002 0.00005 0.00007 -0.00021 D69 -0.00040 -0.00000 -0.00007 0.00011 0.00004 -0.00036 D70 -3.13919 -0.00000 -0.00001 0.00007 0.00006 -3.13913 D71 3.13879 -0.00001 -0.00007 -0.00002 -0.00009 3.13870 D72 -0.00000 -0.00001 -0.00001 -0.00006 -0.00007 -0.00007 D73 -0.00060 -0.00001 -0.00003 -0.00009 -0.00011 -0.00071 D74 3.13781 -0.00002 -0.00013 -0.00014 -0.00026 3.13755 D75 3.13821 -0.00001 -0.00010 -0.00004 -0.00014 3.13807 D76 -0.00657 -0.00002 -0.00019 -0.00010 -0.00028 -0.00685 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.019213 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-1.310951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318976 0.166289 0.082505 2 7 0 0.164277 0.086254 1.536906 3 6 0 1.046720 0.676424 2.452374 4 6 0 0.511314 0.347344 3.804662 5 6 0 0.991169 0.673999 5.064227 6 6 0 0.263425 0.213373 6.171059 7 6 0 -0.900746 -0.547240 6.005244 8 6 0 -1.376809 -0.873139 4.726953 9 6 0 -0.650648 -0.411801 3.639146 10 6 0 -0.885920 -0.586770 2.177099 11 8 0 -1.782298 -1.185785 1.608879 12 1 0 -2.277947 -1.463236 4.593275 13 1 0 -1.442609 -0.889924 6.881516 14 1 0 0.607367 0.449459 7.173490 15 1 0 1.894521 1.262964 5.187547 16 8 0 2.041240 1.314711 2.153919 17 6 0 -0.391228 1.356784 -0.535677 18 6 0 0.249464 2.600030 -0.622126 19 6 0 -0.405669 3.696924 -1.184973 20 6 0 -1.709868 3.561917 -1.668082 21 6 0 -2.355601 2.325830 -1.584781 22 6 0 -1.699199 1.229759 -1.021057 23 1 0 -2.203147 0.269231 -0.952969 24 1 0 -3.369009 2.213518 -1.960704 25 1 0 -2.219003 4.414624 -2.109056 26 1 0 0.102967 4.655105 -1.249195 27 1 0 1.262689 2.705767 -0.243487 28 1 0 1.392620 0.212129 -0.114737 29 1 0 -0.068908 -0.769441 -0.326633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464794 0.000000 3 C 2.531033 1.401816 0.000000 4 C 3.731519 2.308965 1.491186 0.000000 5 C 5.052442 3.670311 2.612445 1.386891 0.000000 6 C 6.088990 4.636956 3.828392 2.383114 1.402450 7 C 6.088981 4.636985 4.232359 2.763468 2.440549 8 C 5.052425 3.670392 3.667199 2.430064 2.848633 9 C 3.731495 2.309020 2.339598 1.397803 2.430098 10 C 2.531047 1.402042 2.325195 2.339614 3.667220 11 O 2.928016 2.326461 3.490365 3.525990 4.805241 12 H 5.454027 4.207941 4.496111 3.417614 3.934042 13 H 7.102488 5.665674 5.316720 3.849114 3.416383 14 H 7.102494 5.665626 4.746945 3.371744 2.155624 15 H 5.454034 4.207798 2.923007 2.159627 1.085418 16 O 2.928450 2.326543 1.218834 2.449781 3.159597 17 C 1.517833 2.493679 3.385119 4.546658 5.808282 18 C 2.534646 3.314777 3.713277 4.973893 6.049325 19 C 3.820601 4.557456 4.946023 6.079228 7.081083 20 C 4.325627 5.085725 5.736114 6.724438 7.807666 21 C 3.820579 4.594607 5.531270 6.417142 7.624875 22 C 2.534136 3.365014 4.462171 5.380761 6.676647 23 H 2.728353 3.440590 4.724807 5.478089 6.824525 24 H 4.686905 5.407646 6.429353 7.195760 8.410168 25 H 5.412266 6.140672 6.741344 7.679158 8.703646 26 H 4.687169 5.351684 5.515631 6.653197 7.516476 27 H 2.728701 3.352336 3.381204 4.744917 5.689783 28 H 1.092573 2.062182 2.631591 4.019536 5.214992 29 H 1.092446 2.063823 3.325362 4.318734 5.680550 6 7 8 9 10 6 C 0.000000 7 C 1.400472 0.000000 8 C 2.440557 1.402453 0.000000 9 C 2.763504 2.383131 1.386891 0.000000 10 C 4.232368 3.828378 2.612419 1.491157 0.000000 11 O 5.191927 4.529117 3.159834 2.449830 1.218683 12 H 3.429138 2.174715 1.085418 2.159625 2.922985 13 H 2.152340 1.085772 2.155633 3.371761 4.746931 14 H 1.085772 2.152350 3.416396 3.849150 5.316728 15 H 2.174721 3.429137 3.934041 3.417640 4.496127 16 O 4.528906 5.191806 4.805232 3.526047 3.490620 17 C 6.834930 6.831439 5.799931 4.541403 3.373614 18 C 7.200256 7.426327 6.581817 5.295259 4.390951 19 C 8.166641 8.364046 7.535215 6.341432 5.466645 20 C 8.749787 8.741841 7.789552 6.714094 5.716284 21 C 8.454279 8.244975 7.143488 6.139292 4.979452 22 C 7.524059 7.291375 6.129089 5.050908 3.766882 23 H 7.539156 7.125981 5.852295 4.895057 3.502164 24 H 9.128019 8.784671 7.630273 6.755746 5.579315 25 H 9.611101 9.602071 8.683360 7.667851 6.720281 26 H 8.649561 8.983247 8.274392 7.080773 6.339924 27 H 6.953917 7.369474 6.669392 5.334316 4.616985 28 H 6.386416 6.579539 5.682385 4.319244 3.329037 29 H 6.579997 6.390148 5.221119 4.024143 2.639990 11 12 13 14 15 11 O 0.000000 12 H 3.037970 0.000000 13 H 5.291845 2.502503 0.000000 14 H 6.272911 4.317516 2.466090 0.000000 15 H 5.685264 5.019443 4.317510 2.502504 0.000000 16 O 4.600978 5.685317 6.272783 5.291573 3.037615 17 C 3.605393 6.149664 7.820988 7.826346 6.163501 18 C 4.841265 7.078019 8.446748 8.094732 6.184356 19 C 5.791509 7.969996 9.337167 9.024200 7.198892 20 C 5.769263 8.048569 9.642922 9.655587 8.079384 21 C 4.781170 7.247857 9.102352 9.434366 8.065832 22 C 3.571880 6.253630 8.185937 8.548667 7.173749 23 H 2.976114 5.811012 7.956207 8.600628 7.448780 24 H 5.178305 7.593654 9.566987 10.117162 8.927810 25 H 6.736345 8.914816 10.467636 10.482202 8.949550 26 H 6.770437 8.788476 9.962160 9.427805 7.493192 27 H 5.277062 7.301435 8.426940 7.780227 5.654823 28 H 3.873644 6.200426 7.628932 7.334248 5.428662 29 H 2.618254 5.437527 7.338868 7.628559 6.196120 16 17 18 19 20 16 O 0.000000 17 C 3.626651 0.000000 18 C 3.545269 1.401293 0.000000 19 C 4.776035 2.428590 1.396128 0.000000 20 C 5.807619 2.807804 2.420379 1.397339 0.000000 21 C 5.859390 2.428668 2.790745 2.417019 1.397076 22 C 4.906992 1.400898 2.415383 2.790518 2.420272 23 H 5.362892 2.154055 3.399615 3.877349 3.405362 24 H 6.856294 3.410553 3.877438 3.403474 2.157905 25 H 6.777322 3.894441 3.405443 2.158055 1.086640 26 H 5.147458 3.410610 2.153604 1.086713 2.157984 27 H 2.879017 2.154199 1.086817 2.156897 3.405665 28 H 2.604456 2.160911 2.695611 4.064854 4.822799 29 H 3.866465 2.160653 3.397354 4.560545 4.822126 21 22 23 24 25 21 C 0.000000 22 C 1.396431 0.000000 23 H 2.156856 1.086837 0.000000 24 H 1.086704 2.153830 2.480931 0.000000 25 H 2.157912 3.405482 4.303612 2.487848 0.000000 26 H 3.403336 3.877221 4.964051 4.303743 2.487717 27 H 3.877556 3.399410 4.295590 4.964248 4.303802 28 H 4.547298 3.378805 3.692619 5.485094 5.889150 29 H 4.048778 2.671492 2.454814 4.739082 5.888503 26 27 28 29 26 H 0.000000 27 H 2.481194 0.000000 28 H 4.763426 2.500337 0.000000 29 H 5.505121 3.722517 1.773258 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209508 -0.001028 1.537528 2 7 0 -0.123214 -0.003353 0.929690 3 6 0 -0.845025 1.157669 0.619681 4 6 0 -2.130443 0.691675 0.024543 5 6 0 -3.213379 1.414964 -0.452499 6 6 0 -4.300857 0.688940 -0.959595 7 6 0 -4.288990 -0.711333 -0.979946 8 6 0 -3.189249 -1.433266 -0.493882 9 6 0 -2.118574 -0.705930 0.004219 10 6 0 -0.825517 -1.167204 0.586265 11 8 0 -0.421029 -2.304152 0.756345 12 1 0 -3.175745 -2.518527 -0.506529 13 1 0 -5.146010 -1.245679 -1.378559 14 1 0 -5.166887 1.220062 -1.342741 15 1 0 -3.218213 2.500208 -0.433664 16 8 0 -0.459473 2.296207 0.821263 17 6 0 2.336746 0.006302 0.521114 18 6 0 2.815710 1.215680 -0.000058 19 6 0 3.848306 1.222587 -0.939669 20 6 0 4.413646 0.018770 -1.368356 21 6 0 3.941048 -1.191131 -0.853949 22 6 0 2.907804 -1.196433 0.085412 23 1 0 2.537808 -2.138003 0.482604 24 1 0 4.377911 -2.130726 -1.181422 25 1 0 5.219462 0.023867 -2.097341 26 1 0 4.213222 2.167154 -1.334099 27 1 0 2.373821 2.151778 0.331040 28 1 0 1.259461 0.884277 2.175851 29 1 0 1.267270 -0.888958 2.171311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9297617 0.2507105 0.2264715 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.7696483825 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000426 -0.000014 0.000206 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16300683. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 5.19D-15 for 1788 181. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2328 342. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -783.469708637 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000091155 0.000013651 -0.000080301 2 7 -0.000005772 0.000006243 0.000070390 3 6 -0.000051107 -0.000041536 0.000022448 4 6 0.000005710 -0.000015228 -0.000002159 5 6 -0.000003442 0.000014595 -0.000005417 6 6 -0.000008425 -0.000000332 0.000006716 7 6 0.000007959 0.000008846 0.000004664 8 6 0.000003275 0.000010728 -0.000011877 9 6 0.000009634 -0.000010107 0.000036938 10 6 -0.000043042 0.000043154 -0.000074613 11 8 0.000038127 0.000017246 -0.000034853 12 1 -0.000002749 0.000003072 0.000001371 13 1 -0.000003246 0.000002168 0.000000334 14 1 0.000000533 0.000001531 -0.000000111 15 1 0.000000239 -0.000002397 0.000003820 16 8 0.000047650 0.000050068 0.000001221 17 6 -0.000149818 -0.000150493 -0.000120485 18 6 0.000054785 0.000069411 0.000002112 19 6 0.000023616 -0.000012241 0.000062423 20 6 -0.000036849 -0.000044107 0.000003374 21 6 -0.000052615 0.000034621 -0.000006177 22 6 0.000077747 0.000025723 0.000082220 23 1 -0.000003374 -0.000015642 0.000016257 24 1 0.000002879 0.000006887 -0.000012207 25 1 -0.000000576 -0.000007694 -0.000015690 26 1 0.000006660 -0.000005043 -0.000011508 27 1 0.000021704 -0.000052166 0.000017571 28 1 -0.000007405 0.000001888 0.000046652 29 1 -0.000023251 0.000047154 -0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150493 RMS 0.000041118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156732 RMS 0.000032682 Search for a local minimum. Step number 26 out of a maximum of 168 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 20 21 22 23 24 25 26 DE= -1.29D-06 DEPred=-1.31D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.9760D+00 3.8933D-02 Trust test= 9.82D-01 RLast= 1.30D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00077 0.00289 0.00704 0.01895 0.02022 Eigenvalues --- 0.02433 0.02557 0.02594 0.02612 0.02629 Eigenvalues --- 0.02636 0.02695 0.02721 0.02747 0.02774 Eigenvalues --- 0.02779 0.02786 0.02798 0.02852 0.02913 Eigenvalues --- 0.02971 0.02995 0.03029 0.03523 0.05578 Eigenvalues --- 0.06413 0.10275 0.13764 0.15510 0.15696 Eigenvalues --- 0.15944 0.15967 0.15993 0.16000 0.16008 Eigenvalues --- 0.16026 0.16106 0.19015 0.21472 0.21959 Eigenvalues --- 0.22031 0.22119 0.22616 0.23265 0.24086 Eigenvalues --- 0.24662 0.24880 0.25384 0.26100 0.27134 Eigenvalues --- 0.31148 0.31295 0.31360 0.31657 0.31804 Eigenvalues --- 0.32118 0.32144 0.32483 0.33039 0.33172 Eigenvalues --- 0.34322 0.34948 0.37112 0.41322 0.42028 Eigenvalues --- 0.44363 0.46404 0.48466 0.48904 0.50078 Eigenvalues --- 0.50942 0.52322 0.53447 0.53552 0.54346 Eigenvalues --- 0.56060 0.57254 0.57545 0.58106 0.97766 Eigenvalues --- 1.06868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.19100969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03444 0.07788 -0.17707 0.06026 0.02120 RFO-DIIS coefs: -0.07827 0.13264 -0.15519 0.08021 0.00390 Iteration 1 RMS(Cart)= 0.00682573 RMS(Int)= 0.00001669 Iteration 2 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76806 0.00001 0.00018 -0.00007 0.00011 2.76816 R2 2.86829 -0.00009 0.00001 -0.00005 -0.00004 2.86825 R3 2.06466 -0.00002 -0.00009 0.00002 -0.00007 2.06459 R4 2.06442 -0.00003 -0.00006 0.00003 -0.00002 2.06440 R5 2.64905 0.00001 0.00004 0.00001 0.00005 2.64910 R6 2.64947 -0.00008 -0.00015 0.00002 -0.00013 2.64934 R7 2.81793 -0.00000 -0.00006 0.00004 -0.00002 2.81792 R8 2.30326 0.00007 0.00001 -0.00000 0.00000 2.30327 R9 2.62084 0.00000 -0.00001 0.00000 -0.00001 2.62084 R10 2.64146 0.00000 -0.00001 0.00001 0.00000 2.64147 R11 2.65025 0.00000 0.00002 -0.00000 0.00001 2.65026 R12 2.05114 -0.00000 -0.00001 0.00000 -0.00000 2.05114 R13 2.64651 -0.00001 -0.00003 0.00001 -0.00002 2.64649 R14 2.05181 -0.00000 -0.00000 0.00000 -0.00000 2.05181 R15 2.65025 0.00001 0.00002 -0.00001 0.00001 2.65027 R16 2.05181 0.00000 -0.00001 0.00001 0.00000 2.05181 R17 2.62084 -0.00001 -0.00003 0.00001 -0.00002 2.62083 R18 2.05114 0.00000 -0.00000 0.00000 0.00000 2.05114 R19 2.81788 0.00003 0.00002 0.00005 0.00007 2.81795 R20 2.30298 -0.00002 0.00001 0.00002 0.00003 2.30301 R21 2.64806 0.00000 0.00004 -0.00003 0.00001 2.64807 R22 2.64731 -0.00007 -0.00002 0.00002 -0.00000 2.64731 R23 2.63830 -0.00003 0.00000 0.00001 0.00001 2.63831 R24 2.05379 0.00002 0.00002 -0.00000 0.00002 2.05381 R25 2.64059 0.00006 0.00003 -0.00001 0.00002 2.64061 R26 2.05359 -0.00000 -0.00001 0.00001 0.00000 2.05359 R27 2.64009 -0.00002 -0.00002 0.00003 0.00002 2.64011 R28 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R29 2.63887 0.00003 0.00002 -0.00001 0.00001 2.63888 R30 2.05357 0.00000 0.00001 -0.00001 -0.00000 2.05357 R31 2.05382 0.00002 -0.00007 0.00005 -0.00001 2.05381 A1 1.97995 -0.00016 -0.00024 -0.00004 -0.00028 1.97966 A2 1.86014 0.00004 0.00009 0.00000 0.00010 1.86023 A3 1.86247 0.00005 -0.00013 -0.00004 -0.00017 1.86230 A4 1.93196 0.00009 0.00013 -0.00005 0.00008 1.93205 A5 1.93174 -0.00001 -0.00000 0.00008 0.00008 1.93182 A6 1.89361 0.00000 0.00014 0.00005 0.00020 1.89381 A7 2.16390 0.00012 -0.00001 0.00002 0.00005 2.16395 A8 2.16363 -0.00015 -0.00007 -0.00003 -0.00007 2.16355 A9 1.95565 0.00003 0.00001 0.00001 0.00003 1.95568 A10 1.84762 -0.00002 -0.00000 -0.00001 -0.00002 1.84760 A11 2.18243 0.00003 -0.00000 -0.00001 -0.00001 2.18242 A12 2.25312 -0.00001 0.00001 0.00003 0.00003 2.25315 A13 2.27496 -0.00000 0.00002 -0.00003 -0.00001 2.27494 A14 1.88698 0.00000 -0.00001 0.00002 0.00001 1.88699 A15 2.12125 0.00000 -0.00001 0.00001 0.00000 2.12125 A16 2.04863 -0.00000 0.00002 -0.00001 0.00000 2.04864 A17 2.11641 0.00000 -0.00001 0.00003 0.00002 2.11643 A18 2.11814 -0.00000 -0.00001 -0.00001 -0.00002 2.11812 A19 2.11331 -0.00000 -0.00001 0.00001 -0.00001 2.11331 A20 2.08615 -0.00000 -0.00000 -0.00001 -0.00001 2.08614 A21 2.08372 0.00000 0.00002 0.00000 0.00002 2.08374 A22 2.11332 0.00000 -0.00000 0.00001 0.00000 2.11332 A23 2.08370 -0.00000 0.00001 0.00001 0.00002 2.08372 A24 2.08616 -0.00000 -0.00001 -0.00001 -0.00002 2.08614 A25 2.04865 0.00000 0.00001 -0.00001 0.00000 2.04866 A26 2.11812 -0.00000 0.00000 -0.00002 -0.00002 2.11811 A27 2.11641 0.00000 -0.00001 0.00003 0.00001 2.11642 A28 2.12120 -0.00000 -0.00000 -0.00000 -0.00000 2.12120 A29 1.88702 -0.00001 -0.00001 -0.00002 -0.00003 1.88699 A30 2.27496 0.00001 0.00001 0.00002 0.00003 2.27499 A31 1.84751 -0.00000 0.00002 0.00000 0.00001 1.84752 A32 2.18217 -0.00006 -0.00003 0.00003 0.00000 2.18218 A33 2.25348 0.00006 0.00001 -0.00003 -0.00001 2.25347 A34 2.10258 -0.00011 -0.00031 -0.00001 -0.00030 2.10227 A35 2.10234 0.00005 0.00019 -0.00001 0.00020 2.10254 A36 2.07826 0.00006 0.00007 0.00002 0.00010 2.07835 A37 2.10294 -0.00004 -0.00006 0.00004 -0.00003 2.10291 A38 2.08412 -0.00004 -0.00018 0.00005 -0.00013 2.08400 A39 2.09612 0.00007 0.00024 -0.00009 0.00016 2.09627 A40 2.09607 -0.00001 -0.00000 -0.00005 -0.00006 2.09601 A41 2.09086 0.00000 0.00003 0.00002 0.00005 2.09091 A42 2.09625 0.00000 -0.00003 0.00003 0.00000 2.09626 A43 2.09009 0.00002 0.00004 0.00002 0.00006 2.09015 A44 2.09647 -0.00000 0.00001 -0.00001 -0.00001 2.09646 A45 2.09662 -0.00002 -0.00005 -0.00000 -0.00006 2.09657 A46 2.09586 -0.00003 -0.00003 0.00002 -0.00000 2.09586 A47 2.09652 0.00001 -0.00001 -0.00004 -0.00005 2.09648 A48 2.09080 0.00003 0.00004 0.00001 0.00005 2.09085 A49 2.10316 -0.00000 -0.00002 -0.00005 -0.00008 2.10309 A50 2.08444 -0.00001 -0.00005 0.00001 -0.00004 2.08440 A51 2.09557 0.00001 0.00007 0.00004 0.00011 2.09569 D1 -1.58125 -0.00004 0.00222 0.00006 0.00228 -1.57897 D2 1.55729 -0.00006 0.00129 0.00006 0.00134 1.55863 D3 0.54927 -0.00001 0.00230 -0.00003 0.00227 0.55154 D4 -2.59538 -0.00002 0.00137 -0.00003 0.00134 -2.59405 D5 2.57007 0.00004 0.00245 0.00001 0.00247 2.57254 D6 -0.57458 0.00002 0.00151 0.00001 0.00153 -0.57305 D7 1.51550 0.00002 0.00876 -0.00001 0.00875 1.52424 D8 -1.61989 0.00006 0.00978 -0.00002 0.00976 -1.61014 D9 -0.57456 0.00002 0.00872 0.00005 0.00876 -0.56580 D10 2.57324 0.00006 0.00973 0.00004 0.00977 2.58301 D11 -2.67480 -0.00003 0.00843 -0.00004 0.00840 -2.66640 D12 0.47300 0.00001 0.00944 -0.00005 0.00941 0.48240 D13 3.14082 -0.00001 -0.00060 -0.00002 -0.00063 3.14020 D14 -0.00633 -0.00000 -0.00058 0.00003 -0.00055 -0.00688 D15 0.00197 0.00001 0.00024 -0.00002 0.00021 0.00218 D16 3.13800 0.00001 0.00026 0.00003 0.00028 3.13828 D17 -3.14063 0.00001 0.00063 0.00003 0.00065 -3.13998 D18 0.00749 0.00001 0.00069 0.00003 0.00072 0.00821 D19 -0.00177 -0.00001 -0.00022 0.00003 -0.00019 -0.00196 D20 -3.13684 -0.00000 -0.00015 0.00004 -0.00011 -3.13695 D21 3.13696 0.00000 -0.00014 0.00016 0.00002 3.13699 D22 -0.00136 -0.00000 -0.00016 0.00001 -0.00015 -0.00151 D23 0.00123 -0.00001 -0.00016 0.00011 -0.00005 0.00118 D24 -3.13709 -0.00001 -0.00018 -0.00004 -0.00023 -3.13732 D25 -3.13893 -0.00001 -0.00002 -0.00015 -0.00017 -3.13911 D26 0.00259 -0.00001 -0.00003 -0.00016 -0.00020 0.00240 D27 -0.00099 0.00000 0.00000 0.00002 0.00002 -0.00097 D28 3.14054 0.00000 -0.00001 0.00001 -0.00000 3.14054 D29 3.13862 0.00001 0.00003 0.00015 0.00018 3.13880 D30 0.00032 0.00000 0.00003 0.00001 0.00004 0.00036 D31 -0.00005 -0.00000 0.00001 0.00001 0.00002 -0.00003 D32 -3.13835 -0.00001 0.00001 -0.00013 -0.00011 -3.13846 D33 0.00100 -0.00000 -0.00001 -0.00004 -0.00004 0.00095 D34 -3.14088 -0.00000 -0.00000 -0.00003 -0.00003 -3.14091 D35 -3.14053 -0.00000 0.00000 -0.00002 -0.00002 -3.14055 D36 0.00078 0.00000 0.00001 -0.00002 -0.00001 0.00077 D37 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 D38 3.14128 0.00000 0.00005 0.00001 0.00006 3.14134 D39 -3.14130 0.00000 0.00000 0.00001 0.00002 -3.14128 D40 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00002 D41 -0.00104 0.00000 -0.00000 0.00001 0.00001 -0.00103 D42 3.14044 0.00000 0.00005 0.00002 0.00007 3.14051 D43 3.14088 0.00000 -0.00004 0.00002 -0.00002 3.14086 D44 -0.00083 0.00000 0.00001 0.00003 0.00004 -0.00079 D45 0.00106 -0.00000 -0.00001 -0.00003 -0.00004 0.00102 D46 3.13855 0.00000 -0.00002 0.00015 0.00013 3.13868 D47 -3.14042 -0.00000 -0.00006 -0.00004 -0.00009 -3.14051 D48 -0.00293 0.00000 -0.00006 0.00014 0.00008 -0.00285 D49 0.00084 0.00000 0.00011 -0.00002 0.00008 0.00092 D50 3.13554 0.00000 0.00004 -0.00003 0.00001 3.13555 D51 -3.13707 -0.00000 0.00011 -0.00018 -0.00007 -3.13714 D52 -0.00237 -0.00001 0.00004 -0.00019 -0.00014 -0.00252 D53 -3.13634 0.00003 0.00087 -0.00007 0.00083 -3.13551 D54 0.00170 0.00003 0.00075 -0.00004 0.00074 0.00244 D55 -0.00086 -0.00001 -0.00011 -0.00006 -0.00017 -0.00103 D56 3.13717 -0.00001 -0.00022 -0.00003 -0.00025 3.13692 D57 3.13679 -0.00003 -0.00094 0.00006 -0.00084 3.13594 D58 -0.00150 -0.00002 -0.00080 0.00004 -0.00073 -0.00223 D59 0.00131 0.00001 0.00011 0.00005 0.00015 0.00147 D60 -3.13697 0.00002 0.00025 0.00003 0.00026 -3.13671 D61 -0.00019 -0.00000 0.00000 0.00004 0.00005 -0.00014 D62 -3.13824 0.00001 0.00007 0.00008 0.00014 -3.13809 D63 -3.13820 0.00000 0.00011 0.00001 0.00013 -3.13806 D64 0.00694 0.00001 0.00018 0.00004 0.00023 0.00717 D65 0.00080 0.00001 0.00009 -0.00001 0.00008 0.00089 D66 -3.13825 0.00001 0.00012 0.00005 0.00016 -3.13809 D67 3.13884 -0.00000 0.00003 -0.00004 -0.00001 3.13883 D68 -0.00021 0.00000 0.00005 0.00001 0.00007 -0.00015 D69 -0.00036 -0.00001 -0.00009 -0.00001 -0.00010 -0.00046 D70 -3.13913 -0.00000 0.00003 0.00003 0.00006 -3.13907 D71 3.13870 -0.00001 -0.00011 -0.00006 -0.00018 3.13852 D72 -0.00007 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D73 -0.00071 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D74 3.13755 -0.00001 -0.00015 0.00001 -0.00013 3.13742 D75 3.13807 -0.00001 -0.00013 -0.00005 -0.00018 3.13789 D76 -0.00685 -0.00001 -0.00027 -0.00003 -0.00029 -0.00714 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.034143 0.001800 NO RMS Displacement 0.006827 0.001200 NO Predicted change in Energy=-1.412811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321650 0.166747 0.081986 2 7 0 0.165905 0.085959 1.536290 3 6 0 1.045587 0.678827 2.452711 4 6 0 0.509479 0.348480 3.804402 5 6 0 0.986873 0.676761 5.064474 6 6 0 0.258996 0.214459 6.170527 7 6 0 -0.902926 -0.549294 6.003456 8 6 0 -1.376523 -0.876799 4.724651 9 6 0 -0.650233 -0.413830 3.637635 10 6 0 -0.883254 -0.589668 2.175292 11 8 0 -1.777338 -1.191199 1.606083 12 1 0 -2.275952 -1.469282 4.590021 13 1 0 -1.444998 -0.893179 6.879129 14 1 0 0.601075 0.451722 7.173317 15 1 0 1.888481 1.268182 5.188786 16 8 0 2.038606 1.319937 2.155302 17 6 0 -0.389384 1.356896 -0.535859 18 6 0 0.254240 2.598040 -0.630422 19 6 0 -0.401668 3.695126 -1.192006 20 6 0 -1.709585 3.562341 -1.665621 21 6 0 -2.358289 2.328386 -1.574034 22 6 0 -1.701104 1.232115 -1.011602 23 1 0 -2.207271 0.273255 -0.936894 24 1 0 -3.374582 2.217903 -1.942637 25 1 0 -2.219334 4.415115 -2.105759 26 1 0 0.109220 4.651648 -1.262744 27 1 0 1.270335 2.701871 -0.258985 28 1 0 1.395343 0.213741 -0.114505 29 1 0 -0.065209 -0.769164 -0.327674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464850 0.000000 3 C 2.531136 1.401842 0.000000 4 C 3.731580 2.308959 1.491177 0.000000 5 C 5.052507 3.670302 2.612423 1.386887 0.000000 6 C 6.089051 4.636953 3.828383 2.383118 1.402456 7 C 6.089016 4.636973 4.232348 2.763463 2.440541 8 C 5.052437 3.670372 3.667192 2.430056 2.848626 9 C 3.731523 2.309008 2.339604 1.397805 2.430097 10 C 2.530986 1.401973 2.325181 2.339621 3.667232 11 O 2.927907 2.326412 3.490370 3.526010 4.805268 12 H 5.454036 4.207934 4.496118 3.417613 3.934035 13 H 7.102510 5.665655 5.316709 3.849110 3.416385 14 H 7.102553 5.665618 4.746923 3.371741 2.155620 15 H 5.454130 4.207808 2.922998 2.159634 1.085417 16 O 2.928554 2.326562 1.218836 2.449794 3.159604 17 C 1.517813 2.493477 3.383854 4.545626 5.806926 18 C 2.534414 3.318584 3.716897 4.979290 6.054742 19 C 3.820432 4.559806 4.947381 6.082296 7.083934 20 C 4.325517 5.084774 5.732913 6.721183 7.803309 21 C 3.820622 4.590659 5.524680 6.408720 7.614969 22 C 2.534260 3.360231 4.455548 5.372279 6.667259 23 H 2.728534 3.432737 4.715400 5.465004 6.810418 24 H 4.687053 5.402144 6.420727 7.183949 8.396249 25 H 5.412158 6.139664 6.737893 7.675542 8.698694 26 H 4.686978 5.355682 5.519484 6.659837 7.523542 27 H 2.728207 3.359431 3.390652 4.756939 5.702687 28 H 1.092536 2.062273 2.632344 4.020042 5.215655 29 H 1.092433 2.063737 3.325821 4.318963 5.680918 6 7 8 9 10 6 C 0.000000 7 C 1.400462 0.000000 8 C 2.440558 1.402461 0.000000 9 C 2.763510 2.383131 1.386882 0.000000 10 C 4.232406 3.828428 2.612468 1.491196 0.000000 11 O 5.191982 4.529186 3.159899 2.449872 1.218698 12 H 3.429131 2.174713 1.085418 2.159625 2.923054 13 H 2.152342 1.085773 2.155628 3.371752 4.746974 14 H 1.085771 2.152354 3.416406 3.849155 5.316763 15 H 2.174712 3.429120 3.934033 3.417646 4.496139 16 O 4.528921 5.191814 4.805238 3.526062 3.490595 17 C 6.833825 6.830807 5.799724 4.541097 3.373923 18 C 7.206552 7.433242 6.588680 5.301485 4.396294 19 C 8.170582 8.369053 7.540535 6.345923 5.470839 20 C 8.745790 8.739050 7.787970 6.712428 5.716171 21 C 8.443760 8.235137 7.135160 6.131777 4.974757 22 C 7.514026 7.281590 6.120251 5.042704 3.760859 23 H 7.523387 7.109596 5.836596 4.880857 3.490467 24 H 9.112634 8.769655 7.617227 6.744444 5.571939 25 H 9.606484 9.598836 8.681543 7.665987 6.720146 26 H 8.658210 8.992881 8.283723 7.088691 6.346376 27 H 6.967686 7.383178 6.682018 5.346010 4.625784 28 H 6.386933 6.579796 5.682424 4.319349 3.328759 29 H 6.580215 6.390095 5.220834 4.023952 2.639366 11 12 13 14 15 11 O 0.000000 12 H 3.038064 0.000000 13 H 5.291907 2.502478 0.000000 14 H 6.272968 4.317517 2.466115 0.000000 15 H 5.685292 5.019435 4.317503 2.502475 0.000000 16 O 4.600964 5.685333 6.272792 5.291575 3.037637 17 C 3.606538 6.149883 7.820435 7.825071 6.161826 18 C 4.846400 7.085055 8.453957 8.100945 6.188897 19 C 5.796373 7.975957 9.342607 9.027945 7.200649 20 C 5.771029 8.048047 9.640250 9.651006 8.074165 21 C 4.778925 7.240485 9.092224 9.423155 8.055732 22 C 3.567988 6.245492 8.175947 8.538263 7.164582 23 H 2.965839 5.795510 7.939260 8.584531 7.435658 24 H 5.173642 7.581420 9.551213 10.100785 8.913977 25 H 6.738241 8.914191 10.464502 10.476852 8.943585 26 H 6.777029 8.798277 9.972502 9.436547 7.499056 27 H 5.284201 7.313516 8.440977 7.794241 5.667079 28 H 3.873007 6.200285 7.629137 7.334837 5.429542 29 H 2.617043 5.437027 7.338747 7.628850 6.196694 16 17 18 19 20 16 O 0.000000 17 C 3.624755 0.000000 18 C 3.546515 1.401297 0.000000 19 C 4.775032 2.428580 1.396133 0.000000 20 C 5.803169 2.807718 2.420355 1.397351 0.000000 21 C 5.853000 2.428618 2.790775 2.417083 1.397087 22 C 4.901268 1.400897 2.415454 2.790610 2.420282 23 H 5.355809 2.154023 3.399644 3.877432 3.405410 24 H 6.848507 3.410537 3.877468 3.403506 2.157885 25 H 6.772505 3.894356 3.405429 2.158063 1.086641 26 H 5.148385 3.410625 2.153640 1.086713 2.157997 27 H 2.885960 2.154132 1.086828 2.157006 3.405724 28 H 2.605663 2.160924 2.693171 4.063287 4.822827 29 H 3.867241 2.160685 3.395846 4.559623 4.822448 21 22 23 24 25 21 C 0.000000 22 C 1.396435 0.000000 23 H 2.156922 1.086829 0.000000 24 H 1.086704 2.153864 2.481086 0.000000 25 H 2.157888 3.405471 4.303649 2.487760 0.000000 26 H 3.403389 3.877313 4.964134 4.303748 2.487727 27 H 3.877597 3.399421 4.295518 4.964288 4.303901 28 H 4.548813 3.380807 3.695767 5.487341 5.889187 29 H 4.050487 2.673766 2.458905 4.741584 5.888853 26 27 28 29 26 H 0.000000 27 H 2.481401 0.000000 28 H 4.761049 2.495454 0.000000 29 H 5.503634 3.719742 1.773346 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209778 -0.000460 1.538627 2 7 0 -0.123040 -0.002495 0.930863 3 6 0 -0.843091 1.158721 0.617389 4 6 0 -2.128877 0.692902 0.022936 5 6 0 -3.210571 1.416413 -0.456570 6 6 0 -4.298757 0.690549 -0.962389 7 6 0 -4.288743 -0.709777 -0.979160 8 6 0 -3.190229 -1.431936 -0.490642 9 6 0 -2.118873 -0.704766 0.006210 10 6 0 -0.826647 -1.166241 0.590041 11 8 0 -0.423733 -2.303294 0.763231 12 1 0 -3.178156 -2.517242 -0.500576 13 1 0 -5.146234 -1.244014 -1.376907 14 1 0 -5.163864 1.221861 -1.347353 15 1 0 -3.213978 2.501706 -0.440534 16 8 0 -0.455985 2.297255 0.816015 17 6 0 2.336646 0.005200 0.521823 18 6 0 2.822990 1.214538 0.007425 19 6 0 3.854581 1.220302 -0.933306 20 6 0 4.411402 0.015338 -1.369886 21 6 0 3.931285 -1.194522 -0.862367 22 6 0 2.899069 -1.198682 0.078136 23 1 0 2.523055 -2.140115 0.469946 24 1 0 4.361614 -2.134955 -1.196025 25 1 0 5.216539 0.019471 -2.099631 26 1 0 4.225422 2.164782 -1.322383 27 1 0 2.387494 2.151436 0.344708 28 1 0 1.260442 0.885353 2.176123 29 1 0 1.266912 -0.887978 2.173023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9291268 0.2508373 0.2265931 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1195.8350793987 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 -0.000026 0.000462 Ang= 0.06 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. Inv3: Mode=1 IEnd= 16188987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2319. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 2181 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2319. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2312 334. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -783.469710027 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000060813 0.000012332 -0.000055499 2 7 0.000000483 0.000014036 0.000046196 3 6 -0.000037968 -0.000014345 -0.000001514 4 6 0.000003432 -0.000010019 0.000001723 5 6 -0.000003313 0.000008329 0.000000723 6 6 -0.000002905 0.000002475 0.000002467 7 6 0.000001234 0.000004264 0.000002081 8 6 0.000000522 0.000008986 -0.000005065 9 6 0.000007057 -0.000006120 0.000016891 10 6 -0.000033377 0.000011670 -0.000039035 11 8 0.000020877 0.000021693 -0.000031334 12 1 -0.000001539 0.000001278 0.000000515 13 1 -0.000001820 0.000002085 0.000001021 14 1 -0.000001386 0.000001825 0.000001052 15 1 0.000000574 -0.000000545 0.000001446 16 8 0.000027417 0.000023415 -0.000002083 17 6 -0.000081656 -0.000083734 -0.000053995 18 6 0.000028248 0.000030642 -0.000004053 19 6 0.000012885 -0.000008156 0.000035093 20 6 -0.000015404 -0.000025212 0.000002289 21 6 -0.000032522 0.000009395 -0.000002084 22 6 0.000050656 0.000026537 0.000052186 23 1 -0.000004801 -0.000019412 0.000016438 24 1 0.000001547 0.000002843 -0.000007378 25 1 0.000000323 -0.000004243 -0.000009224 26 1 0.000004627 -0.000004434 -0.000007678 27 1 0.000010585 -0.000030197 0.000017297 28 1 -0.000000414 -0.000001685 0.000022744 29 1 -0.000014175 0.000026294 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083734 RMS 0.000023763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139023 RMS 0.000023618 Search for a local minimum. Step number 27 out of a maximum of 168 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 20 21 22 23 24 25 26 27 DE= -1.39D-06 DEPred=-1.41D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.9760D+00 6.9098D-02 Trust test= 9.84D-01 RLast= 2.30D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00293 0.00710 0.01896 0.02003 Eigenvalues --- 0.02461 0.02508 0.02591 0.02612 0.02628 Eigenvalues --- 0.02636 0.02697 0.02720 0.02746 0.02773 Eigenvalues --- 0.02779 0.02786 0.02798 0.02859 0.02916 Eigenvalues --- 0.02981 0.03000 0.03042 0.03562 0.05527 Eigenvalues --- 0.06402 0.10218 0.13705 0.15500 0.15684 Eigenvalues --- 0.15919 0.15964 0.15991 0.16000 0.16008 Eigenvalues --- 0.16026 0.16116 0.19262 0.21506 0.21994 Eigenvalues --- 0.22041 0.22247 0.22568 0.23116 0.24121 Eigenvalues --- 0.24667 0.24809 0.25422 0.26074 0.27113 Eigenvalues --- 0.31081 0.31273 0.31324 0.31657 0.31803 Eigenvalues --- 0.32047 0.32133 0.32481 0.33036 0.33155 Eigenvalues --- 0.34322 0.34859 0.37212 0.41308 0.42028 Eigenvalues --- 0.44310 0.46294 0.48461 0.48878 0.49927 Eigenvalues --- 0.50942 0.52321 0.52630 0.53515 0.54224 Eigenvalues --- 0.55957 0.57244 0.57474 0.57976 0.97851 Eigenvalues --- 1.06578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.84830759D-06. 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=F Rises=F RFO-DIIS coefs: 2.65891 -0.63244 -1.02255 -0.00391 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01511929 RMS(Int)= 0.00007495 Iteration 2 RMS(Cart)= 0.00012445 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76816 -0.00001 0.00010 0.00003 0.00013 2.76830 R2 2.86825 -0.00008 0.00007 -0.00026 -0.00018 2.86807 R3 2.06459 -0.00000 -0.00013 -0.00000 -0.00014 2.06446 R4 2.06440 -0.00002 -0.00014 0.00014 0.00000 2.06440 R5 2.64910 -0.00001 0.00032 -0.00029 0.00002 2.64912 R6 2.64934 -0.00005 -0.00047 0.00023 -0.00024 2.64910 R7 2.81792 0.00001 -0.00026 0.00026 -0.00000 2.81791 R8 2.30327 0.00004 0.00003 -0.00005 -0.00001 2.30326 R9 2.62084 0.00000 -0.00003 0.00002 -0.00001 2.62083 R10 2.64147 0.00001 0.00007 -0.00003 0.00004 2.64151 R11 2.65026 0.00000 0.00004 -0.00002 0.00002 2.65028 R12 2.05114 0.00000 0.00001 -0.00001 0.00000 2.05114 R13 2.64649 -0.00000 -0.00008 0.00006 -0.00003 2.64646 R14 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R15 2.65027 0.00000 0.00007 -0.00004 0.00003 2.65030 R16 2.05181 0.00000 0.00002 -0.00001 0.00000 2.05181 R17 2.62083 -0.00001 -0.00009 0.00006 -0.00002 2.62080 R18 2.05114 0.00000 0.00001 -0.00001 0.00000 2.05114 R19 2.81795 0.00002 0.00012 0.00001 0.00014 2.81809 R20 2.30301 -0.00001 0.00009 -0.00001 0.00008 2.30308 R21 2.64807 -0.00001 0.00003 -0.00008 -0.00004 2.64802 R22 2.64731 -0.00005 -0.00001 -0.00001 -0.00002 2.64729 R23 2.63831 -0.00002 0.00005 -0.00002 0.00004 2.63835 R24 2.05381 0.00001 0.00008 -0.00005 0.00004 2.05384 R25 2.64061 0.00004 0.00007 -0.00005 0.00002 2.64063 R26 2.05359 -0.00000 0.00002 -0.00002 -0.00001 2.05358 R27 2.64011 -0.00000 0.00005 0.00004 0.00008 2.64019 R28 2.05345 0.00000 0.00000 0.00001 0.00001 2.05347 R29 2.63888 0.00001 0.00004 -0.00007 -0.00003 2.63885 R30 2.05357 0.00000 0.00000 -0.00000 0.00000 2.05357 R31 2.05381 0.00002 -0.00003 0.00005 0.00002 2.05383 A1 1.97966 -0.00014 -0.00065 -0.00023 -0.00089 1.97878 A2 1.86023 0.00004 0.00015 0.00028 0.00043 1.86067 A3 1.86230 0.00004 -0.00044 0.00009 -0.00035 1.86195 A4 1.93205 0.00007 0.00047 -0.00026 0.00021 1.93226 A5 1.93182 0.00000 0.00002 0.00024 0.00025 1.93207 A6 1.89381 -0.00000 0.00047 -0.00010 0.00037 1.89419 A7 2.16395 0.00008 0.00007 -0.00004 0.00003 2.16397 A8 2.16355 -0.00011 -0.00014 -0.00001 -0.00015 2.16340 A9 1.95568 0.00003 0.00007 0.00005 0.00012 1.95580 A10 1.84760 -0.00002 -0.00008 0.00000 -0.00007 1.84752 A11 2.18242 0.00001 -0.00002 -0.00007 -0.00009 2.18233 A12 2.25315 0.00000 0.00010 0.00006 0.00016 2.25331 A13 2.27494 -0.00000 -0.00001 -0.00001 -0.00002 2.27492 A14 1.88699 -0.00000 0.00005 -0.00002 0.00002 1.88702 A15 2.12125 0.00000 -0.00003 0.00003 -0.00000 2.12125 A16 2.04864 -0.00000 0.00004 -0.00003 0.00001 2.04865 A17 2.11643 0.00000 0.00005 -0.00002 0.00003 2.11646 A18 2.11812 -0.00000 -0.00009 0.00005 -0.00003 2.11808 A19 2.11331 -0.00000 -0.00002 0.00002 -0.00001 2.11330 A20 2.08614 0.00000 -0.00007 0.00005 -0.00002 2.08612 A21 2.08374 0.00000 0.00009 -0.00007 0.00003 2.08377 A22 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A23 2.08372 -0.00000 0.00006 -0.00004 0.00002 2.08374 A24 2.08614 -0.00000 -0.00007 0.00004 -0.00003 2.08611 A25 2.04866 0.00000 0.00002 -0.00001 0.00001 2.04867 A26 2.11811 -0.00000 -0.00004 0.00000 -0.00003 2.11808 A27 2.11642 -0.00000 0.00001 0.00001 0.00002 2.11644 A28 2.12120 -0.00000 -0.00001 -0.00000 -0.00001 2.12118 A29 1.88699 -0.00001 -0.00007 0.00001 -0.00006 1.88693 A30 2.27499 0.00001 0.00008 -0.00000 0.00007 2.27506 A31 1.84752 -0.00001 0.00003 -0.00004 -0.00002 1.84750 A32 2.18218 -0.00004 -0.00000 -0.00005 -0.00005 2.18213 A33 2.25347 0.00005 -0.00003 0.00009 0.00006 2.25353 A34 2.10227 -0.00005 -0.00077 0.00034 -0.00043 2.10184 A35 2.10254 0.00001 0.00048 -0.00027 0.00020 2.10274 A36 2.07835 0.00004 0.00028 -0.00007 0.00021 2.07857 A37 2.10291 -0.00003 -0.00011 0.00007 -0.00005 2.10286 A38 2.08400 -0.00002 -0.00030 0.00009 -0.00021 2.08378 A39 2.09627 0.00005 0.00041 -0.00015 0.00026 2.09653 A40 2.09601 -0.00000 -0.00012 -0.00001 -0.00014 2.09587 A41 2.09091 0.00000 0.00013 -0.00001 0.00012 2.09103 A42 2.09626 0.00000 -0.00001 0.00002 0.00001 2.09627 A43 2.09015 0.00001 0.00016 -0.00002 0.00014 2.09029 A44 2.09646 -0.00000 0.00001 -0.00005 -0.00004 2.09643 A45 2.09657 -0.00001 -0.00017 0.00007 -0.00010 2.09647 A46 2.09586 -0.00003 -0.00001 -0.00001 -0.00001 2.09584 A47 2.09648 0.00001 -0.00013 0.00004 -0.00008 2.09640 A48 2.09085 0.00002 0.00013 -0.00004 0.00009 2.09094 A49 2.10309 0.00000 -0.00020 0.00004 -0.00016 2.10293 A50 2.08440 -0.00001 -0.00010 -0.00005 -0.00016 2.08425 A51 2.09569 0.00001 0.00030 0.00001 0.00031 2.09600 D1 -1.57897 -0.00003 0.00425 -0.00049 0.00376 -1.57521 D2 1.55863 -0.00005 0.00237 -0.00075 0.00162 1.56024 D3 0.55154 -0.00001 0.00454 -0.00076 0.00378 0.55532 D4 -2.59405 -0.00002 0.00266 -0.00102 0.00164 -2.59241 D5 2.57254 0.00003 0.00495 -0.00070 0.00425 2.57679 D6 -0.57305 0.00001 0.00306 -0.00096 0.00210 -0.57094 D7 1.52424 0.00002 0.01964 0.00039 0.02003 1.54427 D8 -1.61014 0.00005 0.02216 -0.00005 0.02211 -1.58803 D9 -0.56580 0.00002 0.01956 0.00037 0.01993 -0.54587 D10 2.58301 0.00004 0.02208 -0.00007 0.02201 2.60501 D11 -2.66640 -0.00002 0.01864 0.00051 0.01915 -2.64725 D12 0.48240 0.00000 0.02116 0.00007 0.02123 0.50363 D13 3.14020 -0.00001 -0.00110 -0.00035 -0.00145 3.13875 D14 -0.00688 -0.00001 -0.00121 -0.00030 -0.00151 -0.00840 D15 0.00218 0.00001 0.00059 -0.00011 0.00047 0.00265 D16 3.13828 0.00001 0.00047 -0.00007 0.00041 3.13869 D17 -3.13998 0.00001 0.00131 0.00020 0.00151 -3.13847 D18 0.00821 0.00000 0.00161 -0.00033 0.00128 0.00949 D19 -0.00196 -0.00001 -0.00038 -0.00003 -0.00041 -0.00237 D20 -3.13695 -0.00001 -0.00008 -0.00057 -0.00064 -3.13760 D21 3.13699 0.00000 -0.00002 0.00014 0.00012 3.13711 D22 -0.00151 -0.00000 -0.00057 0.00022 -0.00035 -0.00186 D23 0.00118 -0.00000 0.00010 0.00009 0.00019 0.00137 D24 -3.13732 -0.00001 -0.00045 0.00017 -0.00028 -3.13759 D25 -3.13911 -0.00000 -0.00064 0.00012 -0.00052 -3.13962 D26 0.00240 -0.00001 -0.00061 0.00011 -0.00050 0.00190 D27 -0.00097 0.00000 -0.00002 0.00003 0.00001 -0.00096 D28 3.14054 0.00000 0.00001 0.00001 0.00002 3.14056 D29 3.13880 0.00001 0.00063 -0.00011 0.00052 3.13932 D30 0.00036 0.00000 0.00035 -0.00024 0.00011 0.00047 D31 -0.00003 0.00000 0.00014 -0.00004 0.00010 0.00007 D32 -3.13846 -0.00000 -0.00014 -0.00017 -0.00031 -3.13878 D33 0.00095 -0.00000 -0.00009 0.00000 -0.00008 0.00087 D34 -3.14091 -0.00000 -0.00002 -0.00001 -0.00003 -3.14095 D35 -3.14055 -0.00000 -0.00012 0.00002 -0.00010 -3.14065 D36 0.00077 -0.00000 -0.00005 -0.00000 -0.00005 0.00072 D37 0.00004 0.00000 0.00009 -0.00003 0.00006 0.00010 D38 3.14134 0.00000 0.00020 -0.00010 0.00010 3.14144 D39 -3.14128 -0.00000 0.00002 -0.00001 0.00001 -3.14127 D40 0.00002 0.00000 0.00013 -0.00009 0.00005 0.00007 D41 -0.00103 0.00000 0.00003 0.00001 0.00004 -0.00098 D42 3.14051 0.00000 0.00022 -0.00010 0.00011 3.14062 D43 3.14086 0.00000 -0.00009 0.00009 0.00001 3.14087 D44 -0.00079 0.00000 0.00010 -0.00003 0.00008 -0.00071 D45 0.00102 -0.00000 -0.00014 0.00002 -0.00012 0.00090 D46 3.13868 0.00000 0.00022 0.00018 0.00039 3.13907 D47 -3.14051 -0.00000 -0.00033 0.00014 -0.00019 -3.14070 D48 -0.00285 0.00000 0.00003 0.00030 0.00032 -0.00253 D49 0.00092 0.00000 0.00000 0.00017 0.00017 0.00109 D50 3.13555 0.00001 -0.00032 0.00074 0.00042 3.13596 D51 -3.13714 -0.00000 -0.00032 0.00003 -0.00029 -3.13743 D52 -0.00252 0.00000 -0.00064 0.00060 -0.00004 -0.00256 D53 -3.13551 0.00002 0.00218 -0.00069 0.00149 -3.13402 D54 0.00244 0.00001 0.00208 -0.00092 0.00116 0.00360 D55 -0.00103 -0.00001 -0.00030 -0.00026 -0.00056 -0.00159 D56 3.13692 -0.00001 -0.00040 -0.00049 -0.00089 3.13603 D57 3.13594 -0.00002 -0.00213 0.00054 -0.00159 3.13435 D58 -0.00223 -0.00001 -0.00180 0.00056 -0.00124 -0.00347 D59 0.00147 0.00001 0.00036 0.00010 0.00046 0.00193 D60 -3.13671 0.00001 0.00069 0.00012 0.00081 -3.13590 D61 -0.00014 -0.00000 0.00003 0.00019 0.00023 0.00009 D62 -3.13809 0.00001 0.00029 -0.00000 0.00029 -3.13780 D63 -3.13806 0.00000 0.00014 0.00042 0.00056 -3.13750 D64 0.00717 0.00001 0.00040 0.00023 0.00062 0.00779 D65 0.00089 0.00001 0.00018 0.00003 0.00022 0.00110 D66 -3.13809 0.00001 0.00045 -0.00022 0.00023 -3.13787 D67 3.13883 0.00000 -0.00008 0.00023 0.00015 3.13898 D68 -0.00015 -0.00000 0.00019 -0.00003 0.00016 0.00002 D69 -0.00046 -0.00000 -0.00012 -0.00019 -0.00031 -0.00077 D70 -3.13907 -0.00000 0.00016 -0.00018 -0.00002 -3.13909 D71 3.13852 -0.00000 -0.00039 0.00006 -0.00033 3.13820 D72 -0.00009 -0.00000 -0.00010 0.00008 -0.00003 -0.00012 D73 -0.00073 -0.00000 -0.00015 0.00013 -0.00003 -0.00076 D74 3.13742 -0.00001 -0.00048 0.00011 -0.00038 3.13704 D75 3.13789 -0.00000 -0.00043 0.00011 -0.00032 3.13757 D76 -0.00714 -0.00001 -0.00077 0.00009 -0.00067 -0.00781 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.078068 0.001800 NO RMS Displacement 0.015126 0.001200 NO Predicted change in Energy=-1.418343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328484 0.168160 0.080844 2 7 0 0.170134 0.085505 1.534833 3 6 0 1.044037 0.683415 2.453523 4 6 0 0.505891 0.350501 3.803772 5 6 0 0.977858 0.681809 5.065090 6 6 0 0.249048 0.216356 6.169221 7 6 0 -0.908527 -0.553272 5.999078 8 6 0 -1.376675 -0.883775 4.719021 9 6 0 -0.649460 -0.417770 3.633939 10 6 0 -0.877420 -0.595092 2.170903 11 8 0 -1.767013 -1.200966 1.599181 12 1 0 -2.272788 -1.480730 4.582049 13 1 0 -1.451518 -0.899417 6.873291 14 1 0 0.586974 0.455824 7.172896 15 1 0 1.876071 1.277867 5.191815 16 8 0 2.034394 1.329749 2.158577 17 6 0 -0.384885 1.357342 -0.535935 18 6 0 0.264431 2.593942 -0.648966 19 6 0 -0.393731 3.691052 -1.207906 20 6 0 -1.709681 3.562665 -1.660027 21 6 0 -2.364240 2.333320 -1.549429 22 6 0 -1.704745 1.237030 -0.989787 23 1 0 -2.215222 0.281761 -0.899808 24 1 0 -3.386826 2.226484 -1.901325 25 1 0 -2.221249 4.415311 -2.098314 26 1 0 0.121525 4.644013 -1.293431 27 1 0 1.286658 2.694105 -0.293639 28 1 0 1.402272 0.218184 -0.113974 29 1 0 -0.055657 -0.768277 -0.330174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464920 0.000000 3 C 2.531226 1.401853 0.000000 4 C 3.731609 2.308904 1.491176 0.000000 5 C 5.052547 3.670247 2.612406 1.386882 0.000000 6 C 6.089086 4.636907 3.828390 2.383132 1.402468 7 C 6.089018 4.636920 4.232359 2.763467 2.440534 8 C 5.052407 3.670309 3.667207 2.430056 2.848622 9 C 3.731510 2.308953 2.339641 1.397826 2.430110 10 C 2.530830 1.401843 2.325177 2.339648 3.667268 11 O 2.927620 2.326303 3.490385 3.526097 4.805381 12 H 5.454016 4.207907 4.496162 3.417627 3.934032 13 H 7.102497 5.665594 5.316719 3.849116 3.416392 14 H 7.102589 5.665567 4.746914 3.371746 2.155622 15 H 5.454218 4.207786 2.922995 2.159645 1.085417 16 O 2.928548 2.326514 1.218831 2.449880 3.159733 17 C 1.517717 2.492729 3.381250 4.543156 5.803869 18 C 2.533998 3.327180 3.726034 4.991813 6.067591 19 C 3.820109 4.565143 4.951678 6.089787 7.091353 20 C 4.325207 5.082468 5.726634 6.714153 7.794190 21 C 3.820533 4.581310 5.510187 6.389521 7.592692 22 C 2.534315 3.348864 4.440571 5.352668 6.645763 23 H 2.728557 3.414076 4.693497 5.434412 6.777596 24 H 4.687133 5.389150 6.401430 7.156863 8.364654 25 H 5.411854 6.137238 6.731148 7.667763 8.688365 26 H 4.686653 5.364833 5.529650 6.675586 7.540766 27 H 2.727404 3.375609 3.413010 4.784438 5.732423 28 H 1.092464 2.062604 2.633783 4.021161 5.217066 29 H 1.092436 2.063535 3.326515 4.319318 5.681530 6 7 8 9 10 6 C 0.000000 7 C 1.400448 0.000000 8 C 2.440563 1.402477 0.000000 9 C 2.763529 2.383141 1.386869 0.000000 10 C 4.232485 3.828530 2.612565 1.491269 0.000000 11 O 5.192165 4.529415 3.160123 2.450012 1.218739 12 H 3.429121 2.174709 1.085419 2.159627 2.923188 13 H 2.152345 1.085774 2.155627 3.371748 4.747068 14 H 1.085772 2.152358 3.416423 3.849176 5.316842 15 H 2.174703 3.429100 3.934030 3.417670 4.496176 16 O 4.529058 5.191916 4.805304 3.526129 3.490533 17 C 6.831021 6.828692 5.798346 4.539699 3.373657 18 C 7.220861 7.448306 6.603259 5.314967 4.407428 19 C 8.179773 8.379733 7.551403 6.355413 5.479173 20 C 8.736792 8.731819 7.782928 6.707757 5.714511 21 C 8.419524 8.211667 7.114664 6.113614 4.962570 22 C 7.490694 7.258332 6.098847 5.023030 3.745811 23 H 7.486527 7.071022 5.799385 4.847248 3.462348 24 H 9.077109 8.734150 7.585736 6.717469 5.553508 25 H 9.596131 9.590506 8.675810 7.660804 6.718351 26 H 8.678225 9.014070 8.303651 7.105986 6.359852 27 H 6.998888 7.413675 6.709793 5.371982 4.644999 28 H 6.388151 6.580603 5.682842 4.319825 3.328524 29 H 6.580615 6.390074 5.220421 4.023636 2.638309 11 12 13 14 15 11 O 0.000000 12 H 3.038351 0.000000 13 H 5.292136 2.502439 0.000000 14 H 6.273158 4.317519 2.466148 0.000000 15 H 5.685393 5.019432 4.317496 2.502441 0.000000 16 O 4.600884 5.685404 6.272901 5.291707 3.037810 17 C 3.607483 6.149194 7.818395 7.821977 6.158357 18 C 4.856156 7.099574 8.469497 8.115239 6.200335 19 C 5.804953 7.987600 9.353986 9.036943 7.206379 20 C 5.772166 8.044652 9.632982 9.640935 8.063849 21 C 4.770912 7.221521 9.067848 9.397533 8.033592 22 C 3.556748 6.225291 8.152087 8.514203 7.143957 23 H 2.940122 5.758510 7.899335 8.546997 7.405321 24 H 5.159917 7.551069 9.513704 10.063191 8.883164 25 H 6.739463 8.910286 10.456028 10.465132 8.931829 26 H 6.789518 8.818530 9.994970 9.457075 7.514505 27 H 5.298986 7.339703 8.472065 7.826149 5.695906 28 H 3.872112 6.200403 7.629877 7.336189 5.431281 29 H 2.615027 5.436285 7.338633 7.629381 6.197632 16 17 18 19 20 16 O 0.000000 17 C 3.621336 0.000000 18 C 3.551514 1.401274 0.000000 19 C 4.775433 2.428544 1.396152 0.000000 20 C 5.795322 2.807511 2.420287 1.397362 0.000000 21 C 5.839902 2.428487 2.790820 2.417226 1.397129 22 C 4.888963 1.400888 2.415579 2.790798 2.420295 23 H 5.339591 2.153929 3.399674 3.877630 3.405560 24 H 6.832026 3.410476 3.877514 3.403588 2.157875 25 H 6.764046 3.894154 3.405379 2.158055 1.086647 26 H 5.153618 3.410639 2.153729 1.086710 2.158013 27 H 2.904125 2.153997 1.086848 2.157196 3.405798 28 H 2.607613 2.160940 2.687959 4.059942 4.822871 29 H 3.868321 2.160783 3.392433 4.557447 4.823004 21 22 23 24 25 21 C 0.000000 22 C 1.396419 0.000000 23 H 2.157107 1.086841 0.000000 24 H 1.086705 2.153908 2.481459 0.000000 25 H 2.157871 3.405449 4.303800 2.487638 0.000000 26 H 3.403508 3.877498 4.964330 4.303779 2.487717 27 H 3.877659 3.399438 4.295348 4.964351 4.304046 28 H 4.552027 3.385062 3.702410 5.492117 5.889260 29 H 4.054139 2.678775 2.467951 4.746978 5.889457 26 27 28 29 26 H 0.000000 27 H 2.481785 0.000000 28 H 4.755985 2.485123 0.000000 29 H 5.500195 3.713656 1.773528 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210408 0.003994 1.541208 2 7 0 -0.122582 0.001257 0.933655 3 6 0 -0.839406 1.162155 0.611675 4 6 0 -2.125714 0.695484 0.019024 5 6 0 -3.205077 1.418409 -0.466564 6 6 0 -4.294290 0.691845 -0.969195 7 6 0 -4.287472 -0.708564 -0.977070 8 6 0 -3.191271 -1.430135 -0.482479 9 6 0 -2.118941 -0.702305 0.011260 10 6 0 -0.828303 -1.162963 0.599418 11 8 0 -0.427906 -2.299798 0.780009 12 1 0 -3.181671 -2.515507 -0.485624 13 1 0 -5.145625 -1.243372 -1.372617 14 1 0 -5.157646 1.222707 -1.358687 15 1 0 -3.205999 2.503788 -0.457512 16 8 0 -0.449591 2.300977 0.803191 17 6 0 2.336130 0.004138 0.523261 18 6 0 2.839304 1.212000 0.021812 19 6 0 3.868704 1.213314 -0.921361 20 6 0 4.406094 0.005224 -1.373411 21 6 0 3.908699 -1.203213 -0.879195 22 6 0 2.878806 -1.202890 0.063835 23 1 0 2.488880 -2.142951 0.445235 24 1 0 4.324015 -2.145981 -1.225067 25 1 0 5.209664 0.005730 -2.104901 26 1 0 4.253027 2.156557 -1.300212 27 1 0 2.418285 2.151175 0.371000 28 1 0 1.262762 0.892096 2.175251 29 1 0 1.266325 -0.881425 2.178640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9276958 0.2511422 0.2268979 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0099038601 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001163 -0.000067 0.000962 Ang= 0.17 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. Inv3: Mode=1 IEnd= 16063788. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 176. Iteration 1 A*A^-1 deviation from orthogonality is 4.80D-15 for 2145 739. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2313 344. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.469711603 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000015847 -0.000001890 -0.000004018 2 7 0.000022211 -0.000003755 0.000002457 3 6 0.000003319 0.000009510 -0.000031325 4 6 -0.000006506 0.000006410 0.000010611 5 6 -0.000006179 -0.000001682 0.000006978 6 6 0.000005075 0.000004612 -0.000002819 7 6 -0.000006587 -0.000003212 -0.000003217 8 6 0.000000048 0.000000882 0.000005881 9 6 0.000004951 0.000000629 -0.000015996 10 6 -0.000015654 -0.000008684 0.000017818 11 8 0.000000568 0.000008707 -0.000004756 12 1 0.000000672 -0.000001317 -0.000000945 13 1 -0.000000168 0.000002782 0.000001141 14 1 -0.000004390 0.000001954 0.000001223 15 1 -0.000000614 0.000001724 -0.000002218 16 8 -0.000009308 -0.000009115 0.000002118 17 6 0.000048030 0.000049325 0.000044669 18 6 -0.000017088 -0.000044821 -0.000002896 19 6 -0.000018340 -0.000000175 -0.000013308 20 6 0.000019363 0.000009368 -0.000002792 21 6 0.000005901 -0.000027216 0.000004817 22 6 -0.000027916 0.000012725 -0.000021549 23 1 -0.000001478 -0.000002604 0.000008272 24 1 -0.000000246 -0.000001667 0.000001517 25 1 0.000001819 -0.000000680 0.000000816 26 1 0.000002975 -0.000002369 -0.000000009 27 1 -0.000000176 0.000009578 0.000002855 28 1 0.000009009 -0.000010032 -0.000000990 29 1 0.000006556 0.000001014 -0.000004335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049325 RMS 0.000013656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035686 RMS 0.000007412 Search for a local minimum. Step number 28 out of a maximum of 168 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 20 21 22 23 24 25 26 27 28 DE= -1.58D-06 DEPred=-1.42D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 1.9760D+00 1.5502D-01 Trust test= 1.11D+00 RLast= 5.17D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00307 0.00724 0.01902 0.02024 Eigenvalues --- 0.02450 0.02486 0.02595 0.02612 0.02629 Eigenvalues --- 0.02636 0.02698 0.02721 0.02747 0.02773 Eigenvalues --- 0.02779 0.02786 0.02800 0.02863 0.02920 Eigenvalues --- 0.02991 0.02999 0.03047 0.03572 0.05536 Eigenvalues --- 0.06440 0.10209 0.13746 0.15481 0.15650 Eigenvalues --- 0.15922 0.15965 0.15990 0.16000 0.16008 Eigenvalues --- 0.16026 0.16135 0.19413 0.21392 0.22002 Eigenvalues --- 0.22051 0.22431 0.22555 0.23023 0.23778 Eigenvalues --- 0.24627 0.24852 0.25413 0.26037 0.27102 Eigenvalues --- 0.31080 0.31258 0.31325 0.31657 0.31803 Eigenvalues --- 0.32012 0.32132 0.32480 0.33024 0.33144 Eigenvalues --- 0.34321 0.34681 0.37233 0.41306 0.42025 Eigenvalues --- 0.44286 0.46275 0.48460 0.48891 0.49958 Eigenvalues --- 0.50938 0.52104 0.52337 0.53517 0.54203 Eigenvalues --- 0.55882 0.57236 0.57413 0.57954 0.97915 Eigenvalues --- 1.06562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.94158474D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60081 1.96273 -1.75204 0.18849 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00398210 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76830 -0.00002 0.00012 -0.00016 -0.00003 2.76826 R2 2.86807 -0.00001 -0.00001 0.00002 0.00001 2.86807 R3 2.06446 0.00001 -0.00005 0.00005 -0.00000 2.06446 R4 2.06440 -0.00000 -0.00002 0.00001 -0.00001 2.06440 R5 2.64912 -0.00002 0.00003 -0.00009 -0.00006 2.64906 R6 2.64910 0.00001 -0.00006 0.00005 -0.00001 2.64909 R7 2.81791 0.00001 0.00001 0.00002 0.00003 2.81795 R8 2.30326 -0.00001 0.00001 -0.00002 -0.00001 2.30324 R9 2.62083 0.00000 -0.00001 0.00000 -0.00000 2.62082 R10 2.64151 0.00000 -0.00002 0.00004 0.00001 2.64152 R11 2.65028 -0.00000 0.00000 -0.00000 0.00000 2.65028 R12 2.05114 0.00000 -0.00001 0.00001 0.00000 2.05114 R13 2.64646 0.00000 -0.00001 0.00001 0.00000 2.64646 R14 2.05181 -0.00000 -0.00000 0.00000 0.00000 2.05181 R15 2.65030 -0.00000 0.00000 -0.00001 -0.00000 2.65029 R16 2.05181 -0.00000 -0.00000 0.00000 0.00000 2.05181 R17 2.62080 0.00000 -0.00001 0.00001 0.00000 2.62081 R18 2.05114 0.00000 -0.00000 0.00000 0.00000 2.05115 R19 2.81809 -0.00001 0.00006 -0.00010 -0.00004 2.81805 R20 2.30308 -0.00000 0.00001 0.00001 0.00001 2.30310 R21 2.64802 -0.00004 0.00002 -0.00013 -0.00010 2.64792 R22 2.64729 0.00002 0.00000 0.00009 0.00009 2.64739 R23 2.63835 0.00001 -0.00000 0.00006 0.00006 2.63840 R24 2.05384 0.00000 0.00001 -0.00001 -0.00000 2.05384 R25 2.64063 -0.00001 0.00002 -0.00008 -0.00006 2.64057 R26 2.05358 -0.00000 -0.00000 -0.00000 -0.00000 2.05358 R27 2.64019 0.00001 -0.00000 0.00007 0.00006 2.64026 R28 2.05347 -0.00000 0.00000 -0.00000 -0.00000 2.05347 R29 2.63885 -0.00002 0.00002 -0.00010 -0.00008 2.63877 R30 2.05357 0.00000 -0.00000 0.00001 0.00000 2.05358 R31 2.05383 0.00000 -0.00003 0.00004 0.00001 2.05384 A1 1.97878 -0.00003 -0.00005 -0.00009 -0.00014 1.97864 A2 1.86067 0.00001 -0.00002 0.00020 0.00018 1.86085 A3 1.86195 0.00001 -0.00009 -0.00008 -0.00017 1.86178 A4 1.93226 0.00001 -0.00002 0.00012 0.00011 1.93237 A5 1.93207 0.00000 0.00005 -0.00002 0.00003 1.93210 A6 1.89419 -0.00001 0.00014 -0.00014 -0.00001 1.89418 A7 2.16397 -0.00000 0.00006 -0.00014 -0.00008 2.16390 A8 2.16340 -0.00001 -0.00005 0.00008 0.00003 2.16343 A9 1.95580 0.00001 -0.00001 0.00006 0.00004 1.95584 A10 1.84752 -0.00001 0.00000 -0.00002 -0.00002 1.84750 A11 2.18233 0.00000 0.00002 -0.00005 -0.00003 2.18230 A12 2.25331 0.00000 -0.00002 0.00007 0.00005 2.25336 A13 2.27492 0.00000 -0.00002 0.00004 0.00003 2.27495 A14 1.88702 -0.00000 0.00001 -0.00002 -0.00001 1.88700 A15 2.12125 -0.00000 0.00001 -0.00002 -0.00001 2.12123 A16 2.04865 0.00000 -0.00000 0.00001 0.00001 2.04866 A17 2.11646 -0.00000 0.00002 -0.00003 -0.00002 2.11644 A18 2.11808 0.00000 -0.00001 0.00002 0.00001 2.11809 A19 2.11330 0.00000 -0.00001 0.00001 0.00000 2.11330 A20 2.08612 0.00000 -0.00001 0.00001 0.00001 2.08613 A21 2.08377 -0.00000 0.00001 -0.00002 -0.00001 2.08375 A22 2.11333 -0.00000 0.00000 -0.00001 -0.00000 2.11332 A23 2.08374 -0.00000 0.00001 -0.00002 -0.00001 2.08374 A24 2.08611 0.00000 -0.00001 0.00003 0.00001 2.08613 A25 2.04867 0.00000 -0.00000 0.00001 0.00000 2.04867 A26 2.11808 0.00000 -0.00001 0.00002 0.00001 2.11808 A27 2.11644 -0.00000 0.00001 -0.00002 -0.00001 2.11643 A28 2.12118 0.00000 0.00000 0.00000 0.00000 2.12119 A29 1.88693 0.00000 -0.00002 0.00004 0.00001 1.88695 A30 2.27506 -0.00000 0.00002 -0.00004 -0.00002 2.27505 A31 1.84750 -0.00000 0.00002 -0.00004 -0.00002 1.84748 A32 2.18213 -0.00001 0.00002 -0.00004 -0.00002 2.18211 A33 2.25353 0.00001 -0.00004 0.00009 0.00004 2.25357 A34 2.10184 0.00003 -0.00025 0.00038 0.00013 2.10198 A35 2.10274 -0.00003 0.00020 -0.00034 -0.00014 2.10260 A36 2.07857 -0.00000 0.00004 -0.00004 0.00000 2.07857 A37 2.10286 -0.00000 -0.00001 0.00001 -0.00000 2.10286 A38 2.08378 0.00001 -0.00010 0.00015 0.00005 2.08383 A39 2.09653 -0.00001 0.00011 -0.00016 -0.00005 2.09648 A40 2.09587 0.00001 -0.00003 0.00003 0.00000 2.09588 A41 2.09103 -0.00001 0.00002 -0.00004 -0.00002 2.09101 A42 2.09627 -0.00000 0.00000 0.00001 0.00002 2.09629 A43 2.09029 -0.00000 0.00003 -0.00003 0.00000 2.09029 A44 2.09643 0.00000 0.00000 0.00000 0.00000 2.09643 A45 2.09647 0.00000 -0.00004 0.00003 -0.00001 2.09646 A46 2.09584 -0.00000 0.00000 -0.00001 -0.00001 2.09583 A47 2.09640 0.00000 -0.00003 0.00002 -0.00001 2.09639 A48 2.09094 0.00000 0.00003 -0.00001 0.00002 2.09096 A49 2.10293 0.00000 -0.00004 0.00004 0.00000 2.10293 A50 2.08425 -0.00000 0.00001 -0.00009 -0.00008 2.08417 A51 2.09600 0.00000 0.00003 0.00005 0.00008 2.09608 D1 -1.57521 -0.00000 0.00197 -0.00022 0.00175 -1.57345 D2 1.56024 -0.00001 0.00143 -0.00004 0.00139 1.56164 D3 0.55532 0.00001 0.00190 0.00003 0.00192 0.55725 D4 -2.59241 0.00000 0.00136 0.00021 0.00156 -2.59085 D5 2.57679 0.00001 0.00200 -0.00008 0.00192 2.57871 D6 -0.57094 -0.00000 0.00146 0.00010 0.00156 -0.56938 D7 1.54427 0.00001 0.00474 0.00047 0.00521 1.54949 D8 -1.58803 0.00000 0.00534 -0.00006 0.00528 -1.58275 D9 -0.54587 0.00001 0.00482 0.00018 0.00500 -0.54087 D10 2.60501 0.00000 0.00542 -0.00035 0.00507 2.61008 D11 -2.64725 0.00001 0.00463 0.00029 0.00492 -2.64234 D12 0.50363 -0.00000 0.00522 -0.00024 0.00498 0.50861 D13 3.13875 -0.00001 -0.00039 0.00012 -0.00027 3.13848 D14 -0.00840 -0.00000 -0.00021 -0.00025 -0.00045 -0.00885 D15 0.00265 -0.00000 0.00010 -0.00004 0.00005 0.00270 D16 3.13869 0.00000 0.00028 -0.00041 -0.00013 3.13856 D17 -3.13847 0.00000 0.00037 -0.00014 0.00024 -3.13824 D18 0.00949 0.00000 0.00054 -0.00052 0.00002 0.00951 D19 -0.00237 -0.00000 -0.00011 0.00002 -0.00009 -0.00246 D20 -3.13760 -0.00000 0.00006 -0.00036 -0.00030 -3.13790 D21 3.13711 0.00000 -0.00000 0.00003 0.00003 3.13714 D22 -0.00186 0.00000 -0.00004 0.00005 0.00001 -0.00185 D23 0.00137 0.00000 -0.00019 0.00041 0.00022 0.00159 D24 -3.13759 0.00000 -0.00023 0.00043 0.00020 -3.13739 D25 -3.13962 0.00000 -0.00000 -0.00005 -0.00005 -3.13967 D26 0.00190 0.00000 -0.00005 0.00006 0.00000 0.00190 D27 -0.00096 0.00000 0.00004 -0.00007 -0.00003 -0.00099 D28 3.14056 0.00000 -0.00001 0.00004 0.00003 3.14059 D29 3.13932 -0.00000 0.00001 0.00003 0.00004 3.13935 D30 0.00047 -0.00000 -0.00003 -0.00003 -0.00006 0.00041 D31 0.00007 -0.00000 -0.00003 0.00005 0.00002 0.00009 D32 -3.13878 -0.00000 -0.00006 -0.00002 -0.00008 -3.13886 D33 0.00087 0.00000 -0.00003 0.00006 0.00003 0.00090 D34 -3.14095 0.00000 -0.00004 0.00009 0.00005 -3.14090 D35 -3.14065 0.00000 0.00002 -0.00004 -0.00002 -3.14068 D36 0.00072 0.00000 0.00001 -0.00002 -0.00001 0.00071 D37 0.00010 -0.00000 0.00001 -0.00004 -0.00002 0.00008 D38 3.14144 -0.00000 0.00003 -0.00004 -0.00001 3.14143 D39 -3.14127 -0.00000 0.00002 -0.00006 -0.00004 -3.14131 D40 0.00007 -0.00000 0.00004 -0.00006 -0.00003 0.00004 D41 -0.00098 -0.00000 0.00000 0.00001 0.00001 -0.00097 D42 3.14062 0.00000 0.00004 -0.00003 0.00001 3.14063 D43 3.14087 -0.00000 -0.00002 0.00001 -0.00000 3.14087 D44 -0.00071 -0.00000 0.00002 -0.00003 -0.00001 -0.00072 D45 0.00090 0.00000 0.00001 -0.00002 -0.00001 0.00089 D46 3.13907 0.00000 0.00005 0.00007 0.00011 3.13918 D47 -3.14070 0.00000 -0.00003 0.00003 -0.00000 -3.14071 D48 -0.00253 0.00000 0.00001 0.00011 0.00012 -0.00241 D49 0.00109 0.00000 0.00008 0.00001 0.00009 0.00118 D50 3.13596 0.00001 -0.00010 0.00042 0.00032 3.13628 D51 -3.13743 0.00000 0.00005 -0.00006 -0.00002 -3.13745 D52 -0.00256 0.00000 -0.00014 0.00034 0.00021 -0.00235 D53 -3.13402 -0.00001 0.00055 -0.00060 -0.00005 -3.13408 D54 0.00360 -0.00001 0.00054 -0.00067 -0.00013 0.00347 D55 -0.00159 -0.00000 -0.00004 -0.00008 -0.00012 -0.00171 D56 3.13603 -0.00000 -0.00004 -0.00015 -0.00020 3.13583 D57 3.13435 0.00001 -0.00055 0.00052 -0.00003 3.13433 D58 -0.00347 0.00001 -0.00054 0.00062 0.00008 -0.00340 D59 0.00193 0.00000 0.00004 0.00000 0.00004 0.00197 D60 -3.13590 0.00000 0.00005 0.00010 0.00014 -3.13576 D61 0.00009 0.00000 0.00000 0.00009 0.00010 0.00019 D62 -3.13780 0.00000 0.00010 -0.00005 0.00005 -3.13776 D63 -3.13750 0.00000 0.00000 0.00017 0.00017 -3.13733 D64 0.00779 -0.00000 0.00010 0.00002 0.00012 0.00791 D65 0.00110 0.00000 0.00004 -0.00003 0.00001 0.00111 D66 -3.13787 -0.00000 0.00013 -0.00017 -0.00004 -3.13791 D67 3.13898 0.00000 -0.00006 0.00012 0.00006 3.13904 D68 0.00002 -0.00000 0.00003 -0.00003 0.00000 0.00002 D69 -0.00077 -0.00000 -0.00003 -0.00005 -0.00009 -0.00086 D70 -3.13909 -0.00000 0.00009 -0.00014 -0.00005 -3.13914 D71 3.13820 0.00000 -0.00013 0.00009 -0.00003 3.13816 D72 -0.00012 -0.00000 -0.00001 0.00001 -0.00000 -0.00012 D73 -0.00076 0.00000 -0.00000 0.00007 0.00006 -0.00069 D74 3.13704 -0.00000 -0.00001 -0.00003 -0.00004 3.13700 D75 3.13757 0.00000 -0.00012 0.00015 0.00003 3.13760 D76 -0.00781 -0.00000 -0.00013 0.00006 -0.00007 -0.00789 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.018849 0.001800 NO RMS Displacement 0.003982 0.001200 NO Predicted change in Energy=-1.474195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329629 0.168554 0.080790 2 7 0 0.170714 0.085412 1.534672 3 6 0 1.042985 0.684999 2.453769 4 6 0 0.504669 0.351207 3.803752 5 6 0 0.975255 0.683493 5.065327 6 6 0 0.246620 0.216825 6.169061 7 6 0 -0.909431 -0.554952 5.998294 8 6 0 -1.376190 -0.886440 4.717987 9 6 0 -0.649169 -0.419212 3.633298 10 6 0 -0.875999 -0.597005 2.170165 11 8 0 -1.764311 -1.204288 1.597929 12 1 0 -2.271120 -1.485053 4.580521 13 1 0 -1.452314 -0.901997 6.872218 14 1 0 0.583466 0.457039 7.172920 15 1 0 1.872280 1.281237 5.192529 16 8 0 2.032407 1.332963 2.159283 17 6 0 -0.383885 1.357789 -0.535725 18 6 0 0.267077 2.592994 -0.653780 19 6 0 -0.391325 3.690074 -1.212571 20 6 0 -1.709184 3.563024 -1.659379 21 6 0 -2.365476 2.335037 -1.543633 22 6 0 -1.705732 1.238809 -0.984262 23 1 0 -2.217463 0.284597 -0.890201 24 1 0 -3.389601 2.229262 -1.891351 25 1 0 -2.220956 4.415631 -2.097502 26 1 0 0.125257 4.641952 -1.302059 27 1 0 1.290772 2.692230 -0.302443 28 1 0 1.403453 0.218762 -0.113780 29 1 0 -0.054288 -0.767847 -0.330508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464903 0.000000 3 C 2.531130 1.401821 0.000000 4 C 3.731547 2.308873 1.491193 0.000000 5 C 5.052484 3.670219 2.612436 1.386880 0.000000 6 C 6.089028 4.636873 3.828417 2.383135 1.402468 7 C 6.088973 4.636885 4.232384 2.763479 2.440536 8 C 5.052368 3.670272 3.667221 2.430066 2.848618 9 C 3.731464 2.308914 2.339649 1.397834 2.430106 10 C 2.530831 1.401839 2.325181 2.339648 3.667257 11 O 2.927625 2.326295 3.490384 3.526115 4.805391 12 H 5.453979 4.207862 4.496164 3.417634 3.934029 13 H 7.102457 5.665562 5.316744 3.849128 3.416391 14 H 7.102533 5.665537 4.746948 3.371751 2.155628 15 H 5.454146 4.207759 2.923018 2.159634 1.085418 16 O 2.928384 2.326461 1.218825 2.449920 3.159821 17 C 1.517720 2.492603 3.380189 4.542444 5.802906 18 C 2.534051 3.329651 3.728182 4.995163 6.070906 19 C 3.820165 4.566927 4.952754 6.092154 7.093594 20 C 4.325202 5.082299 5.724984 6.712876 7.792277 21 C 3.820470 4.579196 5.506311 6.384970 7.587255 22 C 2.534261 3.346103 4.436464 5.347784 6.640301 23 H 2.728364 3.409263 4.687535 5.426568 6.769112 24 H 4.687060 5.386053 6.396298 7.150288 8.356837 25 H 5.411848 6.137065 6.729413 7.666379 8.686238 26 H 4.686718 5.367603 5.532264 6.680101 7.545561 27 H 2.727564 3.380092 3.418637 4.791575 5.739994 28 H 1.092464 2.062722 2.634316 4.021494 5.217516 29 H 1.092431 2.063389 3.326706 4.319354 5.681671 6 7 8 9 10 6 C 0.000000 7 C 1.400449 0.000000 8 C 2.440557 1.402474 0.000000 9 C 2.763525 2.383143 1.386871 0.000000 10 C 4.232465 3.828506 2.612539 1.491248 0.000000 11 O 5.192172 4.529423 3.160131 2.450023 1.218747 12 H 3.429120 2.174711 1.085420 2.159624 2.923150 13 H 2.152341 1.085774 2.155632 3.371754 4.747047 14 H 1.085773 2.152351 3.416414 3.849173 5.316823 15 H 2.174709 3.429106 3.934027 3.417665 4.496167 16 O 4.529141 5.191979 4.805335 3.526143 3.490519 17 C 6.830336 6.828484 5.798510 4.539699 3.374202 18 C 7.224802 7.452774 6.607773 5.319016 4.411052 19 C 8.182844 8.383631 7.555525 6.358865 5.482414 20 C 8.735370 8.731397 7.783277 6.707776 5.715369 21 C 8.414007 8.206874 7.110871 6.110010 4.960616 22 C 7.485063 7.253122 6.094336 5.018688 3.742871 23 H 7.477265 7.061669 5.790583 4.839106 3.455805 24 H 9.068751 8.726373 7.579232 6.711641 5.549945 25 H 9.594528 9.590032 8.676201 7.660828 6.719256 26 H 8.684129 9.020729 8.310139 7.111460 6.364394 27 H 7.007014 7.421885 6.717461 5.379080 4.650565 28 H 6.388455 6.580693 5.682768 4.319822 3.328330 29 H 6.580617 6.389862 5.220037 4.023331 2.637757 11 12 13 14 15 11 O 0.000000 12 H 3.038345 0.000000 13 H 5.292149 2.502453 0.000000 14 H 6.273165 4.317513 2.466131 0.000000 15 H 5.685400 5.019430 4.317499 2.502458 0.000000 16 O 4.600850 5.685416 6.272965 5.291808 3.037910 17 C 3.608641 6.149746 7.818299 7.821147 6.157031 18 C 4.859638 7.104282 8.474191 8.119092 6.202960 19 C 5.808509 7.992214 9.358239 9.039868 7.207754 20 C 5.774110 8.045819 9.632784 9.639134 8.061146 21 C 4.770496 7.218536 9.063046 9.391563 8.027761 22 C 3.555259 6.221406 8.146874 8.508303 7.138398 23 H 2.934777 5.750073 7.889779 8.537498 7.397222 24 H 5.158091 7.545346 9.505682 10.054206 8.875105 25 H 6.741529 8.911598 10.455805 10.463076 8.928805 26 H 6.794035 8.825393 10.002145 9.463019 7.518388 27 H 5.303565 7.347116 8.480493 7.834375 5.702961 28 H 3.871659 6.200155 7.629919 7.336563 5.431902 29 H 2.614101 5.435709 7.338374 7.629451 6.197931 16 17 18 19 20 16 O 0.000000 17 C 3.619689 0.000000 18 C 3.552097 1.401221 0.000000 19 C 4.774919 2.428524 1.396183 0.000000 20 C 5.792655 2.807503 2.420288 1.397330 0.000000 21 C 5.835847 2.428496 2.790827 2.417229 1.397164 22 C 4.885123 1.400936 2.415577 2.790787 2.420282 23 H 5.334775 2.153928 3.399637 3.877625 3.405593 24 H 6.827090 3.410501 3.877522 3.403582 2.157900 25 H 6.761225 3.894146 3.405385 2.158028 1.086647 26 H 5.154369 3.410603 2.153742 1.086709 2.157994 27 H 2.908217 2.153980 1.086847 2.157192 3.405773 28 H 2.608417 2.161018 2.686993 4.059382 4.823015 29 H 3.868690 2.160805 3.391612 4.556829 4.822968 21 22 23 24 25 21 C 0.000000 22 C 1.396379 0.000000 23 H 2.157124 1.086847 0.000000 24 H 1.086705 2.153885 2.481517 0.000000 25 H 2.157899 3.405430 4.303839 2.487657 0.000000 26 H 3.403522 3.877486 4.964323 4.303785 2.487703 27 H 3.877665 3.399463 4.295332 4.964359 4.304020 28 H 4.552793 3.386040 3.703809 5.493199 5.889415 29 H 4.054769 2.679801 2.469863 4.747968 5.889411 26 27 28 29 26 H 0.000000 27 H 2.481748 0.000000 28 H 4.755040 2.483211 0.000000 29 H 5.499279 3.712427 1.773521 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210441 0.003597 1.541504 2 7 0 -0.122572 0.001292 0.934042 3 6 0 -0.838107 1.162461 0.610318 4 6 0 -2.124812 0.696271 0.018108 5 6 0 -3.203353 1.419587 -0.468718 6 6 0 -4.293197 0.693413 -0.970542 7 6 0 -4.287806 -0.707013 -0.976411 8 6 0 -3.192436 -1.428986 -0.480575 9 6 0 -2.119465 -0.701541 0.012343 10 6 0 -0.829383 -1.162686 0.601286 11 8 0 -0.430010 -2.299665 0.783287 12 1 0 -3.183929 -2.514371 -0.482165 13 1 0 -5.146427 -1.241505 -1.371372 14 1 0 -5.155927 1.224586 -1.360997 15 1 0 -3.203154 2.504979 -0.461237 16 8 0 -0.447174 2.301121 0.800474 17 6 0 2.335960 0.003404 0.523328 18 6 0 2.843739 1.211138 0.026381 19 6 0 3.873021 1.212007 -0.916967 20 6 0 4.405552 0.003579 -1.373738 21 6 0 3.903436 -1.204807 -0.884095 22 6 0 2.873785 -1.204030 0.059139 23 1 0 2.480104 -2.143961 0.437003 24 1 0 4.314945 -2.147866 -1.233706 25 1 0 5.208983 0.003719 -2.105381 26 1 0 4.260973 2.155182 -1.292269 27 1 0 2.426416 2.150645 0.379094 28 1 0 1.263236 0.891527 2.175750 29 1 0 1.266004 -0.881989 2.178729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9275226 0.2511808 0.2269353 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0343838536 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000004 0.000301 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16022163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1779 183. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 166. Iteration 1 A^-1*A deviation from orthogonality is 7.26D-15 for 2137 764. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.469711758 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000022206 0.000003678 -0.000000760 2 7 0.000020096 -0.000011150 -0.000004257 3 6 0.000019607 -0.000001548 -0.000014444 4 6 -0.000009252 0.000007141 0.000008026 5 6 -0.000005614 0.000002257 0.000004327 6 6 0.000003761 0.000002733 -0.000001643 7 6 -0.000005213 -0.000001658 -0.000001758 8 6 0.000000581 -0.000001486 0.000004281 9 6 0.000003831 -0.000000358 -0.000004266 10 6 -0.000013358 0.000009849 0.000008397 11 8 -0.000000943 -0.000002871 0.000001969 12 1 0.000000764 -0.000001033 -0.000000126 13 1 -0.000000839 0.000002535 0.000000390 14 1 -0.000002838 0.000001637 0.000000740 15 1 -0.000000773 0.000001035 -0.000000795 16 8 -0.000013894 -0.000003846 0.000004658 17 6 0.000037990 0.000033861 0.000032371 18 6 -0.000011657 -0.000034610 -0.000001011 19 6 -0.000010210 0.000001137 -0.000010347 20 6 0.000010267 0.000005002 -0.000004195 21 6 0.000007346 -0.000014303 0.000003554 22 6 -0.000020281 0.000000046 -0.000016580 23 1 -0.000001194 0.000002710 0.000003870 24 1 0.000000505 -0.000001920 0.000001034 25 1 0.000001726 -0.000000817 -0.000000151 26 1 0.000002067 -0.000001301 0.000000528 27 1 0.000000896 0.000008242 -0.000000480 28 1 0.000003009 -0.000001674 -0.000003109 29 1 0.000005825 -0.000003289 -0.000010221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037990 RMS 0.000010281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022899 RMS 0.000004563 Search for a local minimum. Step number 29 out of a maximum of 168 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 20 21 22 23 24 25 26 27 28 29 DE= -1.55D-07 DEPred=-1.47D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.32D-02 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 -1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00311 0.00726 0.01886 0.02031 Eigenvalues --- 0.02370 0.02466 0.02600 0.02612 0.02630 Eigenvalues --- 0.02635 0.02691 0.02722 0.02749 0.02771 Eigenvalues --- 0.02779 0.02787 0.02802 0.02853 0.02923 Eigenvalues --- 0.02971 0.03000 0.03070 0.03739 0.05608 Eigenvalues --- 0.06530 0.10276 0.13756 0.15333 0.15686 Eigenvalues --- 0.15876 0.15971 0.15989 0.16000 0.16017 Eigenvalues --- 0.16027 0.16116 0.19315 0.21235 0.21994 Eigenvalues --- 0.22049 0.22309 0.22585 0.22866 0.23696 Eigenvalues --- 0.24610 0.24943 0.25375 0.26099 0.27229 Eigenvalues --- 0.31087 0.31249 0.31323 0.31657 0.31807 Eigenvalues --- 0.32004 0.32135 0.32480 0.33029 0.33118 Eigenvalues --- 0.34320 0.34650 0.37341 0.41363 0.42034 Eigenvalues --- 0.44358 0.46303 0.48465 0.48988 0.50021 Eigenvalues --- 0.50918 0.51550 0.52333 0.53522 0.54184 Eigenvalues --- 0.55795 0.57230 0.57346 0.57962 0.97906 Eigenvalues --- 1.06365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.08170416D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.99001 -2.00000 0.00999 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01130743 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00006610 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 2.76826 -0.00000 -0.00007 0.00014 0.00007 2.76834 R2 2.86807 -0.00001 0.00001 -0.00009 -0.00007 2.86800 R3 2.06446 0.00000 -0.00000 -0.00003 -0.00003 2.06443 R4 2.06440 0.00000 -0.00002 0.00005 0.00003 2.06443 R5 2.64906 -0.00000 -0.00012 0.00001 -0.00012 2.64894 R6 2.64909 0.00001 -0.00001 0.00008 0.00006 2.64915 R7 2.81795 0.00001 0.00007 0.00008 0.00015 2.81809 R8 2.30324 -0.00001 -0.00002 -0.00001 -0.00004 2.30321 R9 2.62082 0.00000 -0.00001 0.00000 -0.00001 2.62082 R10 2.64152 -0.00000 0.00003 -0.00003 0.00000 2.64152 R11 2.65028 -0.00000 0.00000 -0.00001 -0.00001 2.65027 R12 2.05114 -0.00000 0.00000 -0.00000 0.00000 2.05114 R13 2.64646 0.00000 0.00000 0.00002 0.00002 2.64648 R14 2.05181 -0.00000 0.00000 -0.00000 -0.00000 2.05181 R15 2.65029 -0.00000 -0.00001 -0.00002 -0.00002 2.65027 R16 2.05181 -0.00000 0.00000 -0.00000 -0.00000 2.05181 R17 2.62081 0.00000 0.00001 0.00002 0.00003 2.62083 R18 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05114 R19 2.81805 -0.00000 -0.00008 0.00003 -0.00005 2.81800 R20 2.30310 0.00000 0.00003 0.00002 0.00005 2.30314 R21 2.64792 -0.00002 -0.00020 -0.00004 -0.00024 2.64768 R22 2.64739 0.00002 0.00018 0.00007 0.00025 2.64764 R23 2.63840 0.00001 0.00011 0.00003 0.00014 2.63855 R24 2.05384 0.00000 -0.00000 -0.00000 -0.00000 2.05384 R25 2.64057 -0.00001 -0.00012 -0.00002 -0.00014 2.64043 R26 2.05358 0.00000 -0.00000 0.00000 -0.00000 2.05358 R27 2.64026 0.00000 0.00013 0.00002 0.00015 2.64041 R28 2.05347 -0.00000 -0.00000 0.00000 -0.00000 2.05346 R29 2.63877 -0.00001 -0.00015 -0.00003 -0.00018 2.63859 R30 2.05358 -0.00000 0.00000 -0.00001 -0.00000 2.05357 R31 2.05384 -0.00000 0.00002 -0.00002 0.00000 2.05385 A1 1.97864 -0.00000 -0.00027 0.00012 -0.00015 1.97849 A2 1.86085 0.00000 0.00035 0.00010 0.00045 1.86130 A3 1.86178 0.00001 -0.00034 0.00001 -0.00033 1.86145 A4 1.93237 -0.00000 0.00021 -0.00030 -0.00010 1.93227 A5 1.93210 -0.00000 0.00006 0.00010 0.00016 1.93226 A6 1.89418 -0.00000 -0.00001 -0.00002 -0.00003 1.89415 A7 2.16390 0.00000 -0.00015 -0.00001 -0.00017 2.16373 A8 2.16343 0.00000 0.00006 0.00007 0.00013 2.16356 A9 1.95584 -0.00000 0.00009 -0.00006 0.00003 1.95587 A10 1.84750 -0.00000 -0.00004 0.00003 -0.00001 1.84749 A11 2.18230 0.00000 -0.00006 0.00002 -0.00003 2.18227 A12 2.25336 -0.00000 0.00010 -0.00005 0.00005 2.25341 A13 2.27495 0.00000 0.00005 -0.00000 0.00005 2.27500 A14 1.88700 -0.00000 -0.00003 -0.00000 -0.00003 1.88697 A15 2.12123 -0.00000 -0.00002 0.00000 -0.00002 2.12121 A16 2.04866 0.00000 0.00002 -0.00001 0.00001 2.04866 A17 2.11644 -0.00000 -0.00003 0.00001 -0.00002 2.11642 A18 2.11809 0.00000 0.00002 -0.00000 0.00001 2.11810 A19 2.11330 0.00000 0.00001 0.00000 0.00001 2.11331 A20 2.08613 0.00000 0.00002 0.00000 0.00002 2.08615 A21 2.08375 -0.00000 -0.00002 -0.00001 -0.00003 2.08372 A22 2.11332 -0.00000 -0.00001 -0.00000 -0.00001 2.11331 A23 2.08374 -0.00000 -0.00001 0.00000 -0.00001 2.08373 A24 2.08613 0.00000 0.00002 -0.00000 0.00002 2.08615 A25 2.04867 0.00000 0.00001 -0.00001 -0.00000 2.04867 A26 2.11808 0.00000 0.00001 -0.00001 0.00001 2.11809 A27 2.11643 -0.00000 -0.00002 0.00001 -0.00001 2.11643 A28 2.12119 0.00000 0.00001 0.00001 0.00001 2.12120 A29 1.88695 0.00000 0.00003 -0.00001 0.00002 1.88697 A30 2.27505 -0.00000 -0.00003 -0.00000 -0.00003 2.27501 A31 1.84748 0.00000 -0.00004 0.00003 -0.00001 1.84747 A32 2.18211 0.00000 -0.00004 0.00007 0.00004 2.18215 A33 2.25357 -0.00000 0.00008 -0.00011 -0.00003 2.25355 A34 2.10198 0.00002 0.00027 -0.00003 0.00024 2.10222 A35 2.10260 -0.00001 -0.00027 0.00003 -0.00024 2.10236 A36 2.07857 -0.00000 0.00000 -0.00000 0.00000 2.07857 A37 2.10286 0.00000 0.00000 0.00003 0.00003 2.10289 A38 2.08383 0.00001 0.00010 0.00004 0.00014 2.08397 A39 2.09648 -0.00001 -0.00010 -0.00006 -0.00017 2.09632 A40 2.09588 0.00000 0.00001 -0.00002 -0.00001 2.09587 A41 2.09101 -0.00000 -0.00004 -0.00000 -0.00005 2.09097 A42 2.09629 0.00000 0.00003 0.00002 0.00006 2.09634 A43 2.09029 -0.00000 0.00000 -0.00001 -0.00001 2.09028 A44 2.09643 0.00000 0.00001 0.00000 0.00001 2.09644 A45 2.09646 0.00000 -0.00001 0.00000 -0.00001 2.09646 A46 2.09583 0.00000 -0.00002 0.00004 0.00002 2.09585 A47 2.09639 0.00000 -0.00002 -0.00002 -0.00004 2.09635 A48 2.09096 -0.00000 0.00004 -0.00002 0.00002 2.09098 A49 2.10293 0.00000 0.00001 -0.00004 -0.00003 2.10290 A50 2.08417 0.00000 -0.00016 0.00004 -0.00012 2.08405 A51 2.09608 -0.00000 0.00016 -0.00001 0.00015 2.09623 D1 -1.57345 0.00001 0.00345 0.00227 0.00573 -1.56773 D2 1.56164 0.00000 0.00276 0.00151 0.00426 1.56590 D3 0.55725 0.00000 0.00379 0.00204 0.00583 0.56308 D4 -2.59085 -0.00000 0.00309 0.00127 0.00437 -2.58648 D5 2.57871 0.00000 0.00378 0.00207 0.00585 2.58456 D6 -0.56938 -0.00000 0.00309 0.00130 0.00439 -0.56499 D7 1.54949 0.00000 0.01017 0.00438 0.01455 1.56403 D8 -1.58275 -0.00000 0.01028 0.00414 0.01442 -1.56833 D9 -0.54087 0.00000 0.00975 0.00438 0.01414 -0.52673 D10 2.61008 -0.00000 0.00987 0.00415 0.01401 2.62409 D11 -2.64234 0.00001 0.00959 0.00454 0.01414 -2.62820 D12 0.50861 0.00000 0.00971 0.00431 0.01401 0.52263 D13 3.13848 -0.00001 -0.00053 -0.00067 -0.00119 3.13728 D14 -0.00885 -0.00000 -0.00089 -0.00037 -0.00126 -0.01011 D15 0.00270 -0.00000 0.00010 0.00002 0.00012 0.00282 D16 3.13856 0.00000 -0.00026 0.00031 0.00005 3.13861 D17 -3.13824 0.00000 0.00045 0.00049 0.00094 -3.13730 D18 0.00951 0.00001 0.00003 0.00073 0.00076 0.01027 D19 -0.00246 -0.00000 -0.00017 -0.00020 -0.00037 -0.00283 D20 -3.13790 0.00000 -0.00059 0.00004 -0.00055 -3.13845 D21 3.13714 0.00000 0.00006 0.00006 0.00012 3.13726 D22 -0.00185 0.00000 0.00002 0.00019 0.00021 -0.00164 D23 0.00159 -0.00000 0.00044 -0.00025 0.00019 0.00178 D24 -3.13739 -0.00000 0.00040 -0.00013 0.00028 -3.13712 D25 -3.13967 0.00000 -0.00009 0.00023 0.00013 -3.13954 D26 0.00190 0.00000 0.00001 0.00013 0.00014 0.00205 D27 -0.00099 0.00000 -0.00005 0.00009 0.00004 -0.00095 D28 3.14059 0.00000 0.00005 -0.00000 0.00005 3.14064 D29 3.13935 -0.00000 0.00007 -0.00025 -0.00019 3.13917 D30 0.00041 -0.00001 -0.00012 -0.00030 -0.00043 -0.00002 D31 0.00009 -0.00000 0.00004 -0.00014 -0.00011 -0.00002 D32 -3.13886 -0.00000 -0.00016 -0.00020 -0.00035 -3.13921 D33 0.00090 0.00000 0.00006 -0.00001 0.00005 0.00095 D34 -3.14090 0.00000 0.00009 -0.00004 0.00005 -3.14085 D35 -3.14068 0.00000 -0.00005 0.00009 0.00004 -3.14063 D36 0.00071 0.00000 -0.00001 0.00005 0.00004 0.00075 D37 0.00008 -0.00000 -0.00005 -0.00003 -0.00008 0.00000 D38 3.14143 -0.00000 -0.00002 -0.00003 -0.00004 3.14138 D39 -3.14131 -0.00000 -0.00008 0.00001 -0.00007 -3.14138 D40 0.00004 0.00000 -0.00005 0.00001 -0.00004 -0.00000 D41 -0.00097 -0.00000 0.00002 -0.00002 0.00001 -0.00096 D42 3.14063 0.00000 0.00001 -0.00000 0.00001 3.14064 D43 3.14087 -0.00000 -0.00000 -0.00002 -0.00003 3.14084 D44 -0.00072 -0.00000 -0.00002 -0.00000 -0.00002 -0.00074 D45 0.00089 0.00000 -0.00002 0.00010 0.00009 0.00098 D46 3.13918 0.00000 0.00022 0.00017 0.00039 3.13957 D47 -3.14071 0.00000 -0.00001 0.00009 0.00008 -3.14063 D48 -0.00241 0.00000 0.00023 0.00015 0.00038 -0.00203 D49 0.00118 0.00000 0.00018 0.00031 0.00049 0.00168 D50 3.13628 0.00000 0.00063 0.00006 0.00068 3.13696 D51 -3.13745 0.00000 -0.00003 0.00025 0.00022 -3.13723 D52 -0.00235 0.00000 0.00041 -0.00000 0.00041 -0.00194 D53 -3.13408 -0.00001 -0.00012 -0.00022 -0.00033 -3.13441 D54 0.00347 -0.00001 -0.00027 -0.00020 -0.00047 0.00300 D55 -0.00171 -0.00000 -0.00023 0.00002 -0.00021 -0.00193 D56 3.13583 0.00000 -0.00038 0.00003 -0.00035 3.13548 D57 3.13433 0.00001 -0.00004 0.00014 0.00010 3.13443 D58 -0.00340 0.00001 0.00017 0.00014 0.00031 -0.00309 D59 0.00197 0.00000 0.00007 -0.00010 -0.00002 0.00194 D60 -3.13576 0.00000 0.00028 -0.00009 0.00018 -3.13557 D61 0.00019 0.00000 0.00019 0.00002 0.00021 0.00040 D62 -3.13776 0.00000 0.00009 0.00003 0.00012 -3.13763 D63 -3.13733 -0.00000 0.00034 0.00001 0.00035 -3.13698 D64 0.00791 -0.00000 0.00024 0.00002 0.00026 0.00817 D65 0.00111 0.00000 0.00002 0.00001 0.00003 0.00114 D66 -3.13791 -0.00000 -0.00009 0.00003 -0.00006 -3.13797 D67 3.13904 0.00000 0.00011 0.00000 0.00011 3.13915 D68 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00005 D69 -0.00086 -0.00000 -0.00017 -0.00009 -0.00026 -0.00112 D70 -3.13914 -0.00000 -0.00011 0.00005 -0.00006 -3.13921 D71 3.13816 0.00000 -0.00007 -0.00011 -0.00018 3.13799 D72 -0.00012 -0.00000 -0.00000 0.00002 0.00002 -0.00010 D73 -0.00069 0.00000 0.00013 0.00013 0.00026 -0.00043 D74 3.13700 -0.00000 -0.00008 0.00013 0.00005 3.13705 D75 3.13760 0.00000 0.00006 -0.00000 0.00006 3.13767 D76 -0.00789 0.00000 -0.00014 -0.00000 -0.00014 -0.00803 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.051730 0.001800 NO RMS Displacement 0.011311 0.001200 NO Predicted change in Energy=-2.040820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332257 0.169542 0.080588 2 7 0 0.172110 0.084820 1.534283 3 6 0 1.039596 0.689539 2.454452 4 6 0 0.500936 0.353360 3.803791 5 6 0 0.967561 0.688817 5.065994 6 6 0 0.239809 0.218442 6.168732 7 6 0 -0.911518 -0.560041 5.996419 8 6 0 -1.374308 -0.894668 4.715503 9 6 0 -0.648239 -0.423658 3.631794 10 6 0 -0.871984 -0.602943 2.168395 11 8 0 -1.756400 -1.214856 1.595008 12 1 0 -2.265564 -1.498460 4.576820 13 1 0 -1.453795 -0.909851 6.869615 14 1 0 0.573605 0.460999 7.173046 15 1 0 1.860951 1.291726 5.194393 16 8 0 2.025935 1.342708 2.161209 17 6 0 -0.381451 1.359033 -0.535116 18 6 0 0.274405 2.590072 -0.667254 19 6 0 -0.384238 3.687257 -1.225745 20 6 0 -1.707304 3.564392 -1.657860 21 6 0 -2.368679 2.340489 -1.527746 22 6 0 -1.708680 1.244207 -0.969020 23 1 0 -2.224156 0.293183 -0.863766 24 1 0 -3.396965 2.238006 -1.863976 25 1 0 -2.219312 4.417014 -2.095678 26 1 0 0.136276 4.635878 -1.326322 27 1 0 1.302139 2.686338 -0.327066 28 1 0 1.406121 0.220479 -0.113479 29 1 0 -0.050968 -0.766731 -0.331692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464942 0.000000 3 C 2.530999 1.401759 0.000000 4 C 3.731552 2.308875 1.491270 0.000000 5 C 5.052478 3.670223 2.612535 1.386877 0.000000 6 C 6.089042 4.636869 3.828507 2.383136 1.402465 7 C 6.089034 4.636891 4.232473 2.763503 2.440548 8 C 5.052459 3.670281 3.667287 2.430089 2.848617 9 C 3.731531 2.308912 2.339685 1.397835 2.430090 10 C 2.530981 1.401872 2.325182 2.339645 3.667239 11 O 2.927885 2.326369 3.490409 3.526129 4.805380 12 H 5.454082 4.207857 4.496206 3.417650 3.934027 13 H 7.102532 5.665571 5.316833 3.849149 3.416394 14 H 7.102546 5.665541 4.747053 3.371758 2.155637 15 H 5.454100 4.207756 2.923103 2.159618 1.085418 16 O 2.928114 2.326368 1.218806 2.450002 3.159985 17 C 1.517682 2.492481 3.377146 4.540495 5.800125 18 C 2.534083 3.336693 3.733978 5.004442 6.079915 19 C 3.820234 4.572181 4.955549 6.098740 7.099576 20 C 4.325161 5.082263 5.720258 6.709447 7.786787 21 C 3.820315 4.573803 5.495441 6.372492 7.572049 22 C 2.534167 3.338873 4.425024 5.334391 6.625112 23 H 2.728065 3.396490 4.671161 5.405167 6.745787 24 H 4.686893 5.377981 6.381978 7.132258 8.335080 25 H 5.411807 6.137054 6.724450 7.662687 8.680159 26 H 4.686786 5.375545 5.539299 6.692608 7.558574 27 H 2.727841 3.392564 3.434091 4.811309 5.760827 28 H 1.092448 2.063082 2.636025 4.022688 5.219062 29 H 1.092449 2.063194 3.327559 4.319887 5.682520 6 7 8 9 10 6 C 0.000000 7 C 1.400458 0.000000 8 C 2.440546 1.402461 0.000000 9 C 2.763508 2.383143 1.386885 0.000000 10 C 4.232428 3.828469 2.612507 1.491221 0.000000 11 O 5.192123 4.529352 3.160064 2.450003 1.218771 12 H 3.429115 2.174703 1.085419 2.159633 2.923103 13 H 2.152342 1.085772 2.155632 3.371763 4.747016 14 H 1.085772 2.152339 3.416390 3.849154 5.316787 15 H 2.174713 3.429122 3.934026 3.417644 4.496150 16 O 4.529289 5.192102 4.805406 3.526170 3.490493 17 C 6.828506 6.828233 5.799477 4.540077 3.376232 18 C 7.235781 7.465532 6.620856 5.330634 4.421590 19 C 8.191484 8.395071 7.567873 6.369066 5.492167 20 C 8.731677 8.731106 7.785490 6.708696 5.718800 21 C 8.398992 8.194478 7.101632 6.100924 4.956344 22 C 7.469692 7.239345 6.082794 5.007374 3.735692 23 H 7.452029 7.036559 5.767276 4.817410 3.438810 24 H 9.045948 8.705879 7.562694 6.696525 5.541348 25 H 9.590399 9.589757 8.678720 7.661874 6.722914 26 H 8.700592 9.039801 8.329013 7.127222 6.377686 27 H 7.029541 7.444846 6.739026 5.398947 4.666209 28 H 6.389559 6.581149 5.682728 4.319997 3.327872 29 H 6.581082 6.389700 5.219365 4.022892 2.636538 11 12 13 14 15 11 O 0.000000 12 H 3.038237 0.000000 13 H 5.292077 2.502466 0.000000 14 H 6.273111 4.317493 2.466100 0.000000 15 H 5.685399 5.019429 4.317505 2.502486 0.000000 16 O 4.600845 5.685453 6.273088 5.291992 3.038096 17 C 3.612868 6.151995 7.818427 7.818847 6.153062 18 C 4.870264 7.118136 8.487669 8.129747 6.209810 19 C 5.819809 8.006298 9.370817 9.047978 7.210938 20 C 5.781416 8.050799 9.633325 9.634236 8.053001 21 C 4.771473 7.212066 9.050823 9.375143 8.011045 22 C 3.552956 6.211979 8.133211 8.492083 7.122653 23 H 2.922079 5.728148 7.864218 8.511521 7.374719 24 H 5.155413 7.531608 9.484753 10.029504 8.852215 25 H 6.749326 8.917242 10.456480 10.457518 8.919703 26 H 6.807898 8.845679 10.022815 9.479459 7.528452 27 H 5.316798 7.368117 8.504115 7.857135 5.722213 28 H 3.870485 6.199591 7.630227 7.337873 5.433962 29 H 2.611798 5.434460 7.338068 7.630106 6.199218 16 17 18 19 20 16 O 0.000000 17 C 3.614685 0.000000 18 C 3.553024 1.401094 0.000000 19 C 4.772558 2.428498 1.396259 0.000000 20 C 5.784310 2.807499 2.420283 1.397255 0.000000 21 C 5.823796 2.428507 2.790812 2.417229 1.397243 22 C 4.873950 1.401069 2.415583 2.790797 2.420282 23 H 5.321208 2.153975 3.399577 3.877636 3.405662 24 H 6.812601 3.410541 3.877506 3.403555 2.157948 25 H 6.752375 3.894141 3.405398 2.157968 1.086647 26 H 5.155449 3.410538 2.153782 1.086708 2.157959 27 H 2.919030 2.153950 1.086845 2.157158 3.405692 28 H 2.611087 2.160903 2.683733 4.057225 4.822892 29 H 3.870119 2.160896 3.389188 4.555042 4.822945 21 22 23 24 25 21 C 0.000000 22 C 1.396284 0.000000 23 H 2.157132 1.086848 0.000000 24 H 1.086704 2.153809 2.481580 0.000000 25 H 2.157965 3.405409 4.303906 2.487695 0.000000 26 H 3.403555 3.877495 4.964333 4.303796 2.487691 27 H 3.877648 3.399542 4.295346 4.964341 4.303934 28 H 4.554527 3.388504 3.707713 5.495844 5.889295 29 H 4.056741 2.682921 2.475736 4.751004 5.889361 26 27 28 29 26 H 0.000000 27 H 2.481624 0.000000 28 H 4.751763 2.477276 0.000000 29 H 5.496593 3.708721 1.773502 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210669 0.000739 1.542140 2 7 0 -0.122642 0.000389 0.935233 3 6 0 -0.834207 1.162681 0.607085 4 6 0 -2.122142 0.698552 0.015735 5 6 0 -3.198055 1.423572 -0.474349 6 6 0 -4.290005 0.699117 -0.974066 7 6 0 -4.289237 -0.701340 -0.974693 8 6 0 -3.196498 -1.425044 -0.475623 9 6 0 -2.121366 -0.699283 0.015105 10 6 0 -0.832946 -1.162501 0.605989 11 8 0 -0.437107 -2.300151 0.791639 12 1 0 -3.191553 -2.510449 -0.473149 13 1 0 -5.149420 -1.234458 -1.368102 14 1 0 -5.150773 1.231641 -1.367000 15 1 0 -3.194288 2.508978 -0.470892 16 8 0 -0.439701 2.300693 0.793581 17 6 0 2.335570 0.000521 0.523338 18 6 0 2.856215 1.208256 0.040255 19 6 0 3.885292 1.208950 -0.903428 20 6 0 4.404445 0.000278 -1.374504 21 6 0 3.889194 -1.208271 -0.898885 22 6 0 2.860080 -1.207320 0.044796 23 1 0 2.456145 -2.147185 0.411851 24 1 0 4.290265 -2.151589 -1.259741 25 1 0 5.207630 0.000203 -2.106416 26 1 0 4.283361 2.152193 -1.267802 27 1 0 2.449159 2.148148 0.403768 28 1 0 1.265035 0.887754 2.177507 29 1 0 1.265348 -0.885749 2.178217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9270954 0.2512553 0.2270146 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0731685754 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000010 0.000891 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15966747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1778 181. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 157. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 2273 367. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.469711957 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000006788 0.000000402 0.000030232 2 7 -0.000023011 -0.000030733 -0.000036925 3 6 0.000024108 0.000026778 0.000035677 4 6 0.000001535 0.000000124 -0.000016853 5 6 0.000001570 -0.000000311 -0.000001612 6 6 -0.000004579 -0.000001123 0.000000822 7 6 0.000003925 0.000002809 0.000002704 8 6 -0.000000827 0.000001319 -0.000005149 9 6 -0.000002408 0.000003754 0.000005671 10 6 0.000021455 0.000001415 -0.000007086 11 8 -0.000005629 -0.000000103 0.000005943 12 1 -0.000000882 0.000001057 -0.000000074 13 1 -0.000001925 0.000001139 0.000000157 14 1 -0.000000134 0.000002632 0.000000339 15 1 -0.000000176 0.000001000 0.000001359 16 8 -0.000016092 -0.000013342 0.000003249 17 6 -0.000004849 0.000012902 -0.000001922 18 6 -0.000005842 -0.000009006 0.000005712 19 6 0.000001628 0.000002133 -0.000009127 20 6 -0.000001889 -0.000001473 -0.000002133 21 6 0.000009085 0.000005248 -0.000005075 22 6 0.000004395 -0.000004717 0.000000298 23 1 0.000001747 0.000001846 -0.000001709 24 1 -0.000001430 -0.000001524 -0.000000254 25 1 0.000000343 -0.000001315 -0.000000407 26 1 -0.000001012 0.000000337 0.000001759 27 1 0.000002576 0.000003236 -0.000007475 28 1 0.000002878 -0.000003317 0.000000369 29 1 0.000002230 -0.000001166 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036925 RMS 0.000009931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030000 RMS 0.000005429 Search for a local minimum. Step number 30 out of a maximum of 168 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 20 21 22 23 24 25 26 27 28 29 30 DE= -1.99D-07 DEPred=-2.04D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 3.71D-02 DXMaxT set to 1.17D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 1 ITU= -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00314 0.00683 0.01874 0.01929 Eigenvalues --- 0.02303 0.02473 0.02602 0.02610 0.02630 Eigenvalues --- 0.02633 0.02679 0.02722 0.02746 0.02768 Eigenvalues --- 0.02779 0.02787 0.02805 0.02832 0.02924 Eigenvalues --- 0.02945 0.03008 0.03081 0.03736 0.05573 Eigenvalues --- 0.06487 0.10222 0.13696 0.15176 0.15654 Eigenvalues --- 0.15863 0.15963 0.15978 0.16000 0.16012 Eigenvalues --- 0.16028 0.16059 0.18597 0.21154 0.21943 Eigenvalues --- 0.22010 0.22172 0.22573 0.22812 0.23664 Eigenvalues --- 0.24604 0.24932 0.25350 0.26203 0.27321 Eigenvalues --- 0.31180 0.31304 0.31313 0.31658 0.31806 Eigenvalues --- 0.32130 0.32307 0.32480 0.32996 0.33046 Eigenvalues --- 0.33998 0.34323 0.37839 0.41407 0.41999 Eigenvalues --- 0.44373 0.46659 0.48472 0.49079 0.49933 Eigenvalues --- 0.50920 0.51306 0.52335 0.53522 0.54185 Eigenvalues --- 0.55742 0.57213 0.57317 0.57999 0.97797 Eigenvalues --- 1.06148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.51679357D-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: 1.11599 -0.11599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132472 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76834 -0.00002 0.00001 -0.00007 -0.00006 2.76828 R2 2.86800 0.00002 -0.00001 0.00007 0.00006 2.86806 R3 2.06443 0.00000 -0.00000 0.00001 0.00001 2.06443 R4 2.06443 -0.00000 0.00000 -0.00001 -0.00000 2.06443 R5 2.64894 0.00003 -0.00001 0.00008 0.00006 2.64900 R6 2.64915 -0.00001 0.00001 -0.00004 -0.00003 2.64912 R7 2.81809 -0.00002 0.00002 -0.00006 -0.00005 2.81804 R8 2.30321 -0.00002 -0.00000 -0.00002 -0.00002 2.30319 R9 2.62082 0.00000 -0.00000 -0.00000 -0.00000 2.62082 R10 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64153 R11 2.65027 0.00000 -0.00000 0.00000 0.00000 2.65028 R12 2.05114 0.00000 0.00000 0.00000 0.00000 2.05115 R13 2.64648 -0.00000 0.00000 -0.00001 -0.00001 2.64647 R14 2.05181 0.00000 -0.00000 0.00000 0.00000 2.05181 R15 2.65027 0.00000 -0.00000 0.00001 0.00001 2.65028 R16 2.05181 0.00000 -0.00000 0.00000 0.00000 2.05181 R17 2.62083 -0.00000 0.00000 -0.00001 -0.00001 2.62082 R18 2.05114 0.00000 -0.00000 0.00000 0.00000 2.05115 R19 2.81800 0.00000 -0.00001 -0.00001 -0.00002 2.81798 R20 2.30314 0.00000 0.00001 0.00000 0.00001 2.30315 R21 2.64768 0.00000 -0.00003 -0.00001 -0.00004 2.64765 R22 2.64764 -0.00000 0.00003 -0.00000 0.00003 2.64766 R23 2.63855 0.00001 0.00002 0.00002 0.00004 2.63858 R24 2.05384 0.00000 -0.00000 0.00000 0.00000 2.05384 R25 2.64043 -0.00000 -0.00002 -0.00001 -0.00003 2.64040 R26 2.05358 -0.00000 -0.00000 0.00000 0.00000 2.05358 R27 2.64041 -0.00001 0.00002 -0.00000 0.00002 2.64042 R28 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 R29 2.63859 0.00000 -0.00002 -0.00000 -0.00002 2.63857 R30 2.05357 0.00000 -0.00000 0.00001 0.00001 2.05358 R31 2.05385 -0.00000 0.00000 -0.00001 -0.00001 2.05384 A1 1.97849 0.00003 -0.00002 0.00012 0.00010 1.97859 A2 1.86130 -0.00001 0.00005 -0.00001 0.00004 1.86135 A3 1.86145 -0.00001 -0.00004 -0.00005 -0.00009 1.86136 A4 1.93227 -0.00001 -0.00001 0.00002 0.00001 1.93228 A5 1.93226 -0.00001 0.00002 -0.00005 -0.00003 1.93223 A6 1.89415 0.00000 -0.00000 -0.00003 -0.00004 1.89411 A7 2.16373 -0.00000 -0.00002 -0.00003 -0.00005 2.16368 A8 2.16356 0.00001 0.00001 0.00005 0.00006 2.16362 A9 1.95587 -0.00001 0.00000 -0.00002 -0.00002 1.95586 A10 1.84749 0.00000 -0.00000 0.00000 0.00000 1.84749 A11 2.18227 -0.00000 -0.00000 -0.00002 -0.00003 2.18224 A12 2.25341 0.00000 0.00001 0.00002 0.00002 2.25344 A13 2.27500 -0.00000 0.00001 0.00000 0.00001 2.27501 A14 1.88697 0.00000 -0.00000 -0.00000 -0.00000 1.88696 A15 2.12121 0.00000 -0.00000 -0.00000 -0.00001 2.12121 A16 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04867 A17 2.11642 0.00000 -0.00000 0.00000 0.00000 2.11642 A18 2.11810 -0.00000 0.00000 -0.00001 -0.00001 2.11810 A19 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A20 2.08615 -0.00000 0.00000 -0.00001 -0.00001 2.08614 A21 2.08372 0.00000 -0.00000 0.00001 0.00001 2.08373 A22 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A23 2.08373 0.00000 -0.00000 0.00001 0.00001 2.08373 A24 2.08615 -0.00000 0.00000 -0.00001 -0.00000 2.08614 A25 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 A26 2.11809 0.00000 0.00000 0.00001 0.00001 2.11810 A27 2.11643 -0.00000 -0.00000 -0.00001 -0.00001 2.11642 A28 2.12120 0.00000 0.00000 0.00000 0.00000 2.12121 A29 1.88697 0.00000 0.00000 0.00001 0.00001 1.88698 A30 2.27501 -0.00000 -0.00000 -0.00001 -0.00002 2.27500 A31 1.84747 0.00000 -0.00000 0.00001 0.00001 1.84748 A32 2.18215 0.00001 0.00000 0.00002 0.00003 2.18218 A33 2.25355 -0.00001 -0.00000 -0.00003 -0.00003 2.25351 A34 2.10222 0.00001 0.00003 0.00006 0.00009 2.10230 A35 2.10236 -0.00000 -0.00003 -0.00004 -0.00007 2.10229 A36 2.07857 -0.00001 0.00000 -0.00002 -0.00002 2.07856 A37 2.10289 0.00000 0.00000 0.00001 0.00001 2.10290 A38 2.08397 0.00000 0.00002 0.00003 0.00004 2.08402 A39 2.09632 -0.00001 -0.00002 -0.00003 -0.00005 2.09626 A40 2.09587 -0.00000 -0.00000 0.00001 0.00000 2.09587 A41 2.09097 0.00000 -0.00001 -0.00000 -0.00001 2.09096 A42 2.09634 -0.00000 0.00001 -0.00000 0.00000 2.09635 A43 2.09028 -0.00000 -0.00000 -0.00001 -0.00001 2.09027 A44 2.09644 0.00000 0.00000 0.00001 0.00001 2.09646 A45 2.09646 0.00000 -0.00000 -0.00000 -0.00000 2.09645 A46 2.09585 0.00000 0.00000 0.00001 0.00001 2.09586 A47 2.09635 -0.00000 -0.00000 -0.00000 -0.00000 2.09635 A48 2.09098 -0.00000 0.00000 -0.00001 -0.00000 2.09097 A49 2.10290 0.00000 -0.00000 0.00001 0.00001 2.10291 A50 2.08405 -0.00000 -0.00001 -0.00001 -0.00003 2.08402 A51 2.09623 -0.00000 0.00002 0.00000 0.00002 2.09625 D1 -1.56773 0.00000 0.00066 0.00004 0.00070 -1.56702 D2 1.56590 0.00000 0.00049 0.00020 0.00069 1.56660 D3 0.56308 0.00000 0.00068 0.00014 0.00081 0.56389 D4 -2.58648 0.00000 0.00051 0.00030 0.00080 -2.58568 D5 2.58456 -0.00000 0.00068 0.00007 0.00075 2.58531 D6 -0.56499 -0.00000 0.00051 0.00023 0.00074 -0.56426 D7 1.56403 0.00000 0.00169 0.00008 0.00176 1.56580 D8 -1.56833 -0.00000 0.00167 -0.00009 0.00158 -1.56674 D9 -0.52673 -0.00000 0.00164 -0.00001 0.00163 -0.52511 D10 2.62409 -0.00001 0.00163 -0.00018 0.00145 2.62554 D11 -2.62820 0.00001 0.00164 0.00005 0.00169 -2.62651 D12 0.52263 0.00000 0.00163 -0.00012 0.00151 0.52414 D13 3.13728 0.00000 -0.00014 0.00016 0.00002 3.13730 D14 -0.01011 -0.00000 -0.00015 0.00004 -0.00011 -0.01021 D15 0.00282 0.00000 0.00001 0.00002 0.00003 0.00285 D16 3.13861 -0.00000 0.00001 -0.00010 -0.00010 3.13852 D17 -3.13730 -0.00000 0.00011 -0.00011 0.00000 -3.13729 D18 0.01027 -0.00000 0.00009 -0.00022 -0.00014 0.01014 D19 -0.00283 0.00000 -0.00004 0.00003 -0.00001 -0.00284 D20 -3.13845 -0.00000 -0.00006 -0.00008 -0.00014 -3.13859 D21 3.13726 -0.00000 0.00001 -0.00006 -0.00005 3.13721 D22 -0.00164 -0.00000 0.00002 -0.00006 -0.00004 -0.00168 D23 0.00178 0.00000 0.00002 0.00006 0.00008 0.00187 D24 -3.13712 0.00000 0.00003 0.00006 0.00009 -3.13702 D25 -3.13954 -0.00000 0.00002 -0.00003 -0.00001 -3.13955 D26 0.00205 -0.00000 0.00002 -0.00001 0.00001 0.00206 D27 -0.00095 -0.00000 0.00000 -0.00003 -0.00002 -0.00097 D28 3.14064 -0.00000 0.00001 -0.00000 0.00000 3.14064 D29 3.13917 0.00000 -0.00002 0.00004 0.00002 3.13919 D30 -0.00002 0.00000 -0.00005 0.00008 0.00003 0.00001 D31 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D32 -3.13921 0.00000 -0.00004 0.00008 0.00004 -3.13916 D33 0.00095 0.00000 0.00001 0.00001 0.00001 0.00096 D34 -3.14085 0.00000 0.00001 0.00002 0.00002 -3.14083 D35 -3.14063 -0.00000 0.00000 -0.00002 -0.00001 -3.14065 D36 0.00075 0.00000 0.00000 -0.00001 -0.00000 0.00075 D37 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 D38 3.14138 0.00000 -0.00001 0.00001 0.00000 3.14139 D39 -3.14138 -0.00000 -0.00001 -0.00001 -0.00002 -3.14140 D40 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D41 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00096 D42 3.14064 -0.00000 0.00000 -0.00001 -0.00001 3.14063 D43 3.14084 0.00000 -0.00000 0.00001 0.00000 3.14084 D44 -0.00074 -0.00000 -0.00000 -0.00001 -0.00002 -0.00076 D45 0.00098 -0.00000 0.00001 -0.00003 -0.00002 0.00096 D46 3.13957 -0.00000 0.00004 -0.00008 -0.00004 3.13953 D47 -3.14063 -0.00000 0.00001 -0.00001 -0.00000 -3.14063 D48 -0.00203 -0.00000 0.00004 -0.00006 -0.00002 -0.00205 D49 0.00168 -0.00000 0.00006 -0.00007 -0.00002 0.00166 D50 3.13696 0.00000 0.00008 0.00005 0.00013 3.13709 D51 -3.13723 -0.00000 0.00003 -0.00003 -0.00000 -3.13723 D52 -0.00194 0.00000 0.00005 0.00010 0.00014 -0.00180 D53 -3.13441 -0.00000 -0.00004 -0.00010 -0.00014 -3.13455 D54 0.00300 -0.00000 -0.00005 0.00000 -0.00005 0.00295 D55 -0.00193 0.00000 -0.00002 0.00006 0.00004 -0.00189 D56 3.13548 0.00000 -0.00004 0.00017 0.00013 3.13561 D57 3.13443 0.00000 0.00001 0.00012 0.00013 3.13456 D58 -0.00309 0.00000 0.00004 0.00007 0.00010 -0.00298 D59 0.00194 -0.00000 -0.00000 -0.00005 -0.00005 0.00189 D60 -3.13557 -0.00000 0.00002 -0.00010 -0.00007 -3.13565 D61 0.00040 0.00000 0.00002 -0.00001 0.00001 0.00041 D62 -3.13763 -0.00000 0.00001 -0.00005 -0.00004 -3.13767 D63 -3.13698 -0.00000 0.00004 -0.00012 -0.00008 -3.13706 D64 0.00817 -0.00000 0.00003 -0.00016 -0.00013 0.00804 D65 0.00114 -0.00000 0.00000 -0.00005 -0.00005 0.00109 D66 -3.13797 -0.00000 -0.00001 -0.00003 -0.00004 -3.13801 D67 3.13915 0.00000 0.00001 -0.00001 0.00001 3.13916 D68 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D69 -0.00112 0.00000 -0.00003 0.00006 0.00003 -0.00109 D70 -3.13921 0.00000 -0.00001 0.00003 0.00002 -3.13919 D71 3.13799 0.00000 -0.00002 0.00005 0.00003 3.13801 D72 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D73 -0.00043 -0.00000 0.00003 -0.00001 0.00002 -0.00042 D74 3.13705 0.00000 0.00001 0.00004 0.00004 3.13710 D75 3.13767 0.00000 0.00001 0.00002 0.00003 3.13770 D76 -0.00803 0.00000 -0.00002 0.00007 0.00005 -0.00798 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006175 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-1.258414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332375 0.169826 0.080771 2 7 0 0.172065 0.084900 1.534404 3 6 0 1.039027 0.690228 2.454717 4 6 0 0.500480 0.353597 3.803960 5 6 0 0.966741 0.689290 5.066234 6 6 0 0.239193 0.218351 6.168868 7 6 0 -0.911574 -0.560914 5.996387 8 6 0 -1.373997 -0.895782 4.715396 9 6 0 -0.648134 -0.424215 3.631799 10 6 0 -0.871590 -0.603615 2.168381 11 8 0 -1.755605 -1.216041 1.594910 12 1 0 -2.264815 -1.500187 4.576573 13 1 0 -1.453709 -0.911149 6.869501 14 1 0 0.572716 0.461096 7.173230 15 1 0 1.859696 1.292818 5.194770 16 8 0 2.024970 1.344021 2.161584 17 6 0 -0.381256 1.359366 -0.535001 18 6 0 0.275196 2.589872 -0.668933 19 6 0 -0.383396 3.686997 -1.227652 20 6 0 -1.707005 3.564590 -1.658180 21 6 0 -2.368973 2.341186 -1.526307 22 6 0 -1.709035 1.244983 -0.967385 23 1 0 -2.224939 0.294345 -0.860794 24 1 0 -3.397696 2.239043 -1.861316 25 1 0 -2.218992 4.417153 -2.096135 26 1 0 0.137587 4.635216 -1.329590 27 1 0 1.303393 2.685827 -0.330057 28 1 0 1.406259 0.220706 -0.113219 29 1 0 -0.050841 -0.766412 -0.331594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464910 0.000000 3 C 2.530967 1.401792 0.000000 4 C 3.731510 2.308883 1.491245 0.000000 5 C 5.052435 3.670234 2.612517 1.386876 0.000000 6 C 6.089004 4.636872 3.828489 2.383140 1.402467 7 C 6.088999 4.636879 4.232450 2.763506 2.440546 8 C 5.052423 3.670253 3.667258 2.430088 2.848613 9 C 3.731499 2.308894 2.339662 1.397836 2.430086 10 C 2.530980 1.401855 2.325183 2.339647 3.667236 11 O 2.927953 2.326375 3.490429 3.526128 4.805366 12 H 5.454043 4.207813 4.496173 3.417646 3.934023 13 H 7.102497 5.665556 5.316810 3.849153 3.416395 14 H 7.102505 5.665545 4.747032 3.371758 2.155635 15 H 5.454063 4.207784 2.923098 2.159620 1.085420 16 O 2.928036 2.326370 1.218793 2.449982 3.159986 17 C 1.517712 2.492562 3.376886 4.540442 5.799994 18 C 2.534156 3.337696 3.734872 5.005841 6.081330 19 C 3.820313 4.573029 4.956183 6.099993 7.100853 20 C 4.325210 5.082493 5.720014 6.709578 7.786784 21 C 3.820312 4.573363 5.494422 6.371500 7.570822 22 C 2.534156 3.338154 4.423841 5.333128 6.623679 23 H 2.727986 3.395066 4.669348 5.402902 6.743327 24 H 4.686874 5.377214 6.380554 7.130640 8.333126 25 H 5.411856 6.137295 6.724203 7.662841 8.680172 26 H 4.686872 5.376711 5.540442 6.694571 7.560713 27 H 2.727987 3.394250 3.436170 4.813944 5.763631 28 H 1.092451 2.063090 2.636210 4.022734 5.219145 29 H 1.092447 2.063096 3.327632 4.319859 5.682524 6 7 8 9 10 6 C 0.000000 7 C 1.400453 0.000000 8 C 2.440544 1.402465 0.000000 9 C 2.763506 2.383142 1.386880 0.000000 10 C 4.232419 3.828453 2.612482 1.491210 0.000000 11 O 5.192089 4.529302 3.160003 2.449978 1.218776 12 H 3.429116 2.174711 1.085419 2.159624 2.923065 13 H 2.152342 1.085773 2.155634 3.371761 4.746996 14 H 1.085773 2.152343 3.416395 3.849154 5.316779 15 H 2.174713 3.429119 3.934024 3.417645 4.496156 16 O 4.529289 5.192089 4.805377 3.526142 3.490472 17 C 6.828524 6.828451 5.799819 4.540331 3.376684 18 C 7.237467 7.467420 6.622735 5.332312 4.423101 19 C 8.193146 8.397051 7.569873 6.370747 5.493699 20 C 8.731993 8.731832 7.786417 6.709370 5.719652 21 C 8.397898 8.193725 7.101183 6.100392 4.956281 22 C 7.468311 7.238185 6.081868 5.006418 3.735191 23 H 7.449422 7.034012 5.764929 4.815188 3.437119 24 H 9.044005 8.704255 7.561457 6.695322 5.540791 25 H 9.590772 9.590590 8.679761 7.662615 6.723816 26 H 8.703212 9.042701 8.331787 7.129557 6.379623 27 H 7.032566 7.447906 6.741879 5.401585 4.668315 28 H 6.389575 6.581077 5.682596 4.319909 3.327732 29 H 6.581025 6.389557 5.219155 4.022727 2.636286 11 12 13 14 15 11 O 0.000000 12 H 3.038149 0.000000 13 H 5.292014 2.502474 0.000000 14 H 6.273078 4.317504 2.466111 0.000000 15 H 5.685399 5.019427 4.317505 2.502476 0.000000 16 O 4.600846 5.685416 6.273076 5.291993 3.038117 17 C 3.613597 6.152482 7.818699 7.818809 6.152770 18 C 4.871767 7.120083 8.489655 8.131403 6.210958 19 C 5.821477 8.008474 9.372962 9.049608 7.211870 20 C 5.782680 8.052035 9.634197 9.634449 8.052654 21 C 4.772010 7.211945 9.050137 9.373911 8.009594 22 C 3.553050 6.211306 8.132089 8.490611 7.121115 23 H 2.920963 5.725985 7.861646 8.508832 7.372317 24 H 5.155538 7.530716 9.483141 10.027376 8.850077 25 H 6.750661 8.918636 10.457490 10.457779 8.919331 26 H 6.809852 8.848586 10.025940 9.482118 7.530243 27 H 5.318603 7.370878 8.507260 7.860192 5.724828 28 H 3.870314 6.199388 7.630131 7.337910 5.434131 29 H 2.611475 5.434171 7.337898 7.630070 6.199296 16 17 18 19 20 16 O 0.000000 17 C 3.614102 0.000000 18 C 3.553264 1.401075 0.000000 19 C 4.772493 2.428505 1.396279 0.000000 20 C 5.783525 2.807517 2.420290 1.397239 0.000000 21 C 5.822510 2.428513 2.790800 2.417213 1.397251 22 C 4.872684 1.401083 2.415569 2.790787 2.420285 23 H 5.319617 2.153968 3.399549 3.877622 3.405669 24 H 6.811027 3.410550 3.877498 3.403542 2.157956 25 H 6.751558 3.894159 3.405412 2.157962 1.086646 26 H 5.155819 3.410537 2.153795 1.086708 2.157946 27 H 2.920512 2.153960 1.086846 2.157146 3.405676 28 H 2.611393 2.160940 2.683482 4.057093 4.822954 29 H 3.870253 2.160898 3.388914 4.554817 4.822892 21 22 23 24 25 21 C 0.000000 22 C 1.396272 0.000000 23 H 2.157131 1.086845 0.000000 24 H 1.086708 2.153798 2.481583 0.000000 25 H 2.157971 3.405408 4.303912 2.487699 0.000000 26 H 3.403545 3.877485 4.964319 4.303789 2.487691 27 H 3.877637 3.399550 4.295346 4.964333 4.303919 28 H 4.554738 3.388776 3.708085 5.496136 5.889361 29 H 4.056875 2.683196 2.476279 4.751236 5.889298 26 27 28 29 26 H 0.000000 27 H 2.481590 0.000000 28 H 4.751525 2.476777 0.000000 29 H 5.496279 3.708356 1.773480 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210595 0.000272 1.541969 2 7 0 -0.122709 0.000166 0.935125 3 6 0 -0.833815 1.162650 0.606523 4 6 0 -2.121957 0.698833 0.015445 5 6 0 -3.197614 1.424097 -0.474840 6 6 0 -4.289884 0.699892 -0.974225 7 6 0 -4.289678 -0.700562 -0.974325 8 6 0 -3.197195 -1.424516 -0.475046 9 6 0 -2.121752 -0.699003 0.015351 10 6 0 -0.833517 -1.162533 0.606367 11 8 0 -0.438131 -2.300298 0.792311 12 1 0 -3.192680 -2.509922 -0.472152 13 1 0 -5.150094 -1.233488 -1.367486 14 1 0 -5.150453 1.232623 -1.367319 15 1 0 -3.193412 2.509505 -0.471804 16 8 0 -0.438842 2.300548 0.792648 17 6 0 2.335582 0.000176 0.523218 18 6 0 2.857861 1.207905 0.041942 19 6 0 3.887130 1.208620 -0.901562 20 6 0 4.404814 -0.000030 -1.374262 21 6 0 3.887948 -1.208592 -0.900410 22 6 0 2.858682 -1.207663 0.043086 23 1 0 2.453512 -2.147516 0.408800 24 1 0 4.287884 -2.151916 -1.262521 25 1 0 5.208109 -0.000105 -2.106052 26 1 0 4.286442 2.151872 -1.264549 27 1 0 2.452030 2.147830 0.406739 28 1 0 1.265066 0.887076 2.177626 29 1 0 1.265144 -0.886404 2.177793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9271754 0.2512367 0.2269947 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0622569213 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000066 0.000007 0.000108 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15980592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 8.89D-15 for 2144 740. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2136 765. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.469711975 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004801 0.000002381 0.000012740 2 7 -0.000012885 -0.000012226 -0.000015829 3 6 0.000021735 0.000006404 0.000020252 4 6 -0.000004412 -0.000000903 -0.000007915 5 6 0.000001143 0.000003088 -0.000000074 6 6 -0.000001230 0.000000741 0.000000492 7 6 -0.000000463 0.000001664 0.000000852 8 6 -0.000000475 -0.000001247 -0.000000492 9 6 0.000001540 0.000001427 0.000009897 10 6 0.000005600 0.000012520 -0.000009452 11 8 -0.000002050 -0.000005592 0.000002991 12 1 -0.000000601 0.000001066 0.000000872 13 1 -0.000001492 0.000001498 -0.000000045 14 1 -0.000000698 0.000001286 -0.000000163 15 1 -0.000001164 0.000000242 0.000000867 16 8 -0.000010467 -0.000003177 0.000000411 17 6 -0.000002802 -0.000003778 -0.000003580 18 6 -0.000001183 -0.000000042 0.000002283 19 6 0.000007554 -0.000000280 -0.000001610 20 6 -0.000005266 -0.000004958 -0.000002232 21 6 0.000001892 0.000006346 -0.000003709 22 6 0.000007235 -0.000004156 0.000002992 23 1 -0.000001003 0.000000307 -0.000001033 24 1 0.000001123 -0.000001347 -0.000000443 25 1 0.000000958 -0.000001126 -0.000001325 26 1 0.000000146 -0.000000679 0.000000490 27 1 0.000000946 0.000001317 -0.000003013 28 1 0.000000308 0.000001737 -0.000001630 29 1 0.000000812 -0.000002514 -0.000002595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021735 RMS 0.000005544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017325 RMS 0.000002689 Search for a local minimum. Step number 31 out of a maximum of 168 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 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.79D-08 DEPred=-1.26D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.38D-03 DXMaxT set to 1.17D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 -1 ITU= 1 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00318 0.00653 0.01744 0.01881 Eigenvalues --- 0.02268 0.02468 0.02606 0.02615 0.02629 Eigenvalues --- 0.02637 0.02666 0.02714 0.02750 0.02762 Eigenvalues --- 0.02776 0.02785 0.02791 0.02819 0.02884 Eigenvalues --- 0.02942 0.02984 0.03165 0.04027 0.05685 Eigenvalues --- 0.06310 0.10193 0.13724 0.15020 0.15682 Eigenvalues --- 0.15828 0.15900 0.15968 0.15999 0.16000 Eigenvalues --- 0.16023 0.16045 0.18374 0.21191 0.21727 Eigenvalues --- 0.21997 0.22074 0.22149 0.22768 0.23658 Eigenvalues --- 0.24578 0.24693 0.25226 0.25697 0.26870 Eigenvalues --- 0.30417 0.31248 0.31317 0.31657 0.31806 Eigenvalues --- 0.32078 0.32339 0.32515 0.32962 0.33066 Eigenvalues --- 0.33884 0.34325 0.36244 0.41278 0.41965 Eigenvalues --- 0.44073 0.46167 0.48438 0.48928 0.49838 Eigenvalues --- 0.50846 0.51129 0.52346 0.53546 0.54132 Eigenvalues --- 0.55755 0.57200 0.57300 0.58057 0.96859 Eigenvalues --- 1.05943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.88735790D-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: 1.32747 -0.32747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046520 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76828 -0.00000 -0.00002 -0.00000 -0.00002 2.76825 R2 2.86806 0.00000 0.00002 -0.00002 0.00000 2.86806 R3 2.06443 0.00000 0.00000 0.00000 0.00000 2.06444 R4 2.06443 0.00000 -0.00000 0.00001 0.00001 2.06444 R5 2.64900 0.00002 0.00002 0.00003 0.00006 2.64906 R6 2.64912 -0.00000 -0.00001 -0.00001 -0.00002 2.64910 R7 2.81804 -0.00001 -0.00002 -0.00001 -0.00003 2.81802 R8 2.30319 -0.00001 -0.00001 -0.00001 -0.00002 2.30317 R9 2.62082 0.00000 -0.00000 0.00000 0.00000 2.62082 R10 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R11 2.65028 0.00000 0.00000 0.00000 0.00000 2.65028 R12 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R13 2.64647 -0.00000 -0.00000 0.00000 -0.00000 2.64647 R14 2.05181 -0.00000 0.00000 -0.00000 -0.00000 2.05181 R15 2.65028 -0.00000 0.00000 -0.00000 0.00000 2.65028 R16 2.05181 -0.00000 0.00000 -0.00000 0.00000 2.05181 R17 2.62082 0.00000 -0.00000 0.00000 -0.00000 2.62082 R18 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R19 2.81798 0.00001 -0.00001 0.00002 0.00001 2.81799 R20 2.30315 0.00000 0.00000 0.00000 0.00001 2.30316 R21 2.64765 0.00000 -0.00001 0.00001 -0.00001 2.64764 R22 2.64766 -0.00000 0.00001 -0.00001 0.00000 2.64767 R23 2.63858 -0.00000 0.00001 -0.00000 0.00001 2.63859 R24 2.05384 -0.00000 0.00000 0.00000 0.00000 2.05384 R25 2.64040 0.00000 -0.00001 0.00001 -0.00000 2.64040 R26 2.05358 -0.00000 0.00000 -0.00000 -0.00000 2.05358 R27 2.64042 -0.00000 0.00001 -0.00001 -0.00000 2.64042 R28 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 R29 2.63857 0.00000 -0.00001 0.00001 0.00000 2.63857 R30 2.05358 -0.00000 0.00000 -0.00000 0.00000 2.05358 R31 2.05384 -0.00000 -0.00000 0.00000 0.00000 2.05384 A1 1.97859 0.00001 0.00003 0.00004 0.00007 1.97866 A2 1.86135 -0.00000 0.00001 -0.00000 0.00001 1.86136 A3 1.86136 -0.00000 -0.00003 0.00003 0.00000 1.86136 A4 1.93228 -0.00001 0.00000 -0.00006 -0.00005 1.93223 A5 1.93223 -0.00000 -0.00001 -0.00000 -0.00001 1.93221 A6 1.89411 0.00000 -0.00001 -0.00001 -0.00002 1.89409 A7 2.16368 -0.00000 -0.00002 -0.00001 -0.00002 2.16366 A8 2.16362 0.00001 0.00002 0.00002 0.00004 2.16366 A9 1.95586 -0.00000 -0.00001 -0.00001 -0.00002 1.95584 A10 1.84749 0.00000 0.00000 0.00000 0.00000 1.84749 A11 2.18224 -0.00000 -0.00001 -0.00001 -0.00002 2.18222 A12 2.25344 0.00000 0.00001 0.00001 0.00002 2.25346 A13 2.27501 -0.00000 0.00000 -0.00001 -0.00000 2.27501 A14 1.88696 0.00000 -0.00000 0.00001 0.00001 1.88697 A15 2.12121 0.00000 -0.00000 0.00000 -0.00000 2.12121 A16 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A17 2.11642 0.00000 0.00000 0.00001 0.00001 2.11642 A18 2.11810 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A19 2.11331 0.00000 -0.00000 0.00000 0.00000 2.11331 A20 2.08614 -0.00000 -0.00000 -0.00000 -0.00001 2.08614 A21 2.08373 0.00000 0.00000 0.00000 0.00000 2.08374 A22 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A23 2.08373 0.00000 0.00000 0.00000 0.00000 2.08374 A24 2.08614 -0.00000 -0.00000 -0.00000 -0.00000 2.08614 A25 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A26 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11810 A27 2.11642 0.00000 -0.00000 0.00001 0.00000 2.11642 A28 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A29 1.88698 -0.00000 0.00000 -0.00000 -0.00000 1.88698 A30 2.27500 -0.00000 -0.00001 0.00000 -0.00000 2.27499 A31 1.84748 0.00000 0.00000 0.00001 0.00001 1.84749 A32 2.18218 0.00000 0.00001 0.00001 0.00002 2.18220 A33 2.25351 -0.00001 -0.00001 -0.00002 -0.00003 2.25348 A34 2.10230 -0.00000 0.00003 -0.00001 0.00001 2.10232 A35 2.10229 0.00000 -0.00002 0.00001 -0.00001 2.10228 A36 2.07856 -0.00000 -0.00001 0.00000 -0.00000 2.07855 A37 2.10290 0.00000 0.00000 0.00000 0.00001 2.10290 A38 2.08402 0.00000 0.00001 0.00001 0.00003 2.08404 A39 2.09626 -0.00000 -0.00002 -0.00001 -0.00003 2.09623 A40 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A41 2.09096 0.00000 -0.00000 0.00000 -0.00000 2.09096 A42 2.09635 0.00000 0.00000 0.00000 0.00001 2.09635 A43 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A44 2.09646 0.00000 0.00000 -0.00000 0.00000 2.09646 A45 2.09645 0.00000 -0.00000 0.00000 -0.00000 2.09645 A46 2.09586 0.00000 0.00000 0.00000 0.00001 2.09587 A47 2.09635 -0.00000 -0.00000 0.00000 0.00000 2.09635 A48 2.09097 -0.00000 -0.00000 -0.00001 -0.00001 2.09097 A49 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A50 2.08402 0.00000 -0.00001 0.00002 0.00001 2.08403 A51 2.09625 -0.00000 0.00001 -0.00001 -0.00001 2.09624 D1 -1.56702 0.00000 0.00023 -0.00004 0.00019 -1.56683 D2 1.56660 0.00000 0.00023 0.00002 0.00025 1.56685 D3 0.56389 -0.00000 0.00027 -0.00009 0.00018 0.56407 D4 -2.58568 0.00000 0.00026 -0.00003 0.00024 -2.58544 D5 2.58531 -0.00000 0.00024 -0.00008 0.00016 2.58547 D6 -0.56426 -0.00000 0.00024 -0.00002 0.00022 -0.56403 D7 1.56580 -0.00000 0.00058 0.00001 0.00059 1.56638 D8 -1.56674 -0.00000 0.00052 -0.00002 0.00050 -1.56625 D9 -0.52511 -0.00000 0.00053 0.00003 0.00056 -0.52455 D10 2.62554 -0.00000 0.00047 -0.00001 0.00047 2.62601 D11 -2.62651 0.00000 0.00055 0.00008 0.00063 -2.62588 D12 0.52414 0.00000 0.00049 0.00004 0.00054 0.52467 D13 3.13730 0.00000 0.00001 0.00006 0.00006 3.13737 D14 -0.01021 0.00000 -0.00003 0.00011 0.00008 -0.01014 D15 0.00285 0.00000 0.00001 0.00000 0.00001 0.00286 D16 3.13852 0.00000 -0.00003 0.00005 0.00002 3.13854 D17 -3.13729 -0.00000 0.00000 -0.00008 -0.00008 -3.13737 D18 0.01014 0.00000 -0.00004 0.00003 -0.00002 0.01012 D19 -0.00284 -0.00000 -0.00000 -0.00002 -0.00002 -0.00286 D20 -3.13859 0.00000 -0.00005 0.00008 0.00003 -3.13856 D21 3.13721 0.00000 -0.00002 0.00000 -0.00001 3.13720 D22 -0.00168 0.00000 -0.00001 0.00002 0.00001 -0.00167 D23 0.00187 -0.00000 0.00003 -0.00006 -0.00003 0.00184 D24 -3.13702 -0.00000 0.00003 -0.00003 -0.00000 -3.13703 D25 -3.13955 0.00000 -0.00000 0.00004 0.00003 -3.13952 D26 0.00206 0.00000 0.00000 0.00002 0.00002 0.00208 D27 -0.00097 0.00000 -0.00001 0.00001 0.00001 -0.00097 D28 3.14064 -0.00000 0.00000 -0.00001 -0.00001 3.14063 D29 3.13919 -0.00000 0.00001 -0.00004 -0.00004 3.13915 D30 0.00001 -0.00000 0.00001 -0.00004 -0.00002 -0.00001 D31 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 D32 -3.13916 -0.00000 0.00001 -0.00002 -0.00000 -3.13917 D33 0.00096 -0.00000 0.00000 -0.00000 0.00000 0.00097 D34 -3.14083 -0.00000 0.00001 -0.00001 -0.00000 -3.14083 D35 -3.14065 0.00000 -0.00000 0.00002 0.00001 -3.14063 D36 0.00075 0.00000 -0.00000 0.00001 0.00001 0.00076 D37 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D38 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D39 -3.14140 0.00000 -0.00001 0.00001 0.00001 -3.14139 D40 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D41 -0.00096 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D42 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D43 3.14084 -0.00000 0.00000 -0.00001 -0.00001 3.14083 D44 -0.00076 0.00000 -0.00001 0.00001 0.00000 -0.00076 D45 0.00096 0.00000 -0.00001 0.00002 0.00001 0.00097 D46 3.13953 0.00000 -0.00001 0.00001 -0.00000 3.13953 D47 -3.14063 0.00000 -0.00000 0.00001 0.00001 -3.14062 D48 -0.00205 -0.00000 -0.00001 -0.00000 -0.00001 -0.00206 D49 0.00166 0.00000 -0.00001 0.00004 0.00003 0.00169 D50 3.13709 -0.00000 0.00004 -0.00007 -0.00003 3.13706 D51 -3.13723 0.00000 -0.00000 0.00004 0.00004 -3.13719 D52 -0.00180 -0.00000 0.00005 -0.00007 -0.00002 -0.00182 D53 -3.13455 -0.00000 -0.00005 -0.00005 -0.00009 -3.13465 D54 0.00295 -0.00000 -0.00002 -0.00001 -0.00003 0.00292 D55 -0.00189 -0.00000 0.00001 -0.00002 -0.00000 -0.00190 D56 3.13561 0.00000 0.00004 0.00002 0.00006 3.13567 D57 3.13456 0.00000 0.00004 0.00005 0.00009 3.13465 D58 -0.00298 0.00000 0.00003 0.00003 0.00007 -0.00292 D59 0.00189 0.00000 -0.00002 0.00002 -0.00000 0.00189 D60 -3.13565 -0.00000 -0.00002 -0.00000 -0.00002 -3.13567 D61 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D62 -3.13767 -0.00000 -0.00001 -0.00000 -0.00002 -3.13769 D63 -3.13706 -0.00000 -0.00003 -0.00003 -0.00006 -3.13712 D64 0.00804 -0.00000 -0.00004 -0.00004 -0.00008 0.00796 D65 0.00109 -0.00000 -0.00002 0.00000 -0.00001 0.00108 D66 -3.13801 -0.00000 -0.00001 0.00000 -0.00001 -3.13802 D67 3.13916 0.00000 0.00000 0.00001 0.00002 3.13918 D68 0.00006 0.00000 0.00000 0.00001 0.00002 0.00008 D69 -0.00109 0.00000 0.00001 -0.00000 0.00001 -0.00108 D70 -3.13919 0.00000 0.00001 -0.00000 0.00000 -3.13918 D71 3.13801 0.00000 0.00001 -0.00000 0.00000 3.13802 D72 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00008 D73 -0.00042 -0.00000 0.00001 -0.00001 0.00000 -0.00042 D74 3.13710 0.00000 0.00001 0.00001 0.00002 3.13712 D75 3.13770 -0.00000 0.00001 -0.00001 0.00000 3.13770 D76 -0.00798 0.00000 0.00002 0.00001 0.00003 -0.00795 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002290 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-3.245080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332329 0.169984 0.080890 2 7 0 0.171957 0.084998 1.534499 3 6 0 1.038781 0.690503 2.454870 4 6 0 0.500305 0.353682 3.804080 5 6 0 0.966487 0.689419 5.066373 6 6 0 0.239063 0.218226 6.168982 7 6 0 -0.911504 -0.561324 5.996459 8 6 0 -1.373847 -0.896234 4.715448 9 6 0 -0.648113 -0.424407 3.631879 10 6 0 -0.871533 -0.603775 2.168447 11 8 0 -1.755399 -1.216425 1.594977 12 1 0 -2.264511 -1.500859 4.576593 13 1 0 -1.453549 -0.911753 6.869552 14 1 0 0.572534 0.460993 7.173354 15 1 0 1.859294 1.293157 5.194947 16 8 0 2.024553 1.344548 2.161759 17 6 0 -0.381250 1.359517 -0.534960 18 6 0 0.275428 2.589831 -0.669506 19 6 0 -0.383085 3.686918 -1.228404 20 6 0 -1.706852 3.564660 -1.658486 21 6 0 -2.369047 2.341446 -1.525999 22 6 0 -1.709185 1.245283 -0.966907 23 1 0 -2.225269 0.294793 -0.859865 24 1 0 -3.397893 2.239414 -1.860661 25 1 0 -2.218787 4.417188 -2.096570 26 1 0 0.138077 4.634988 -1.330802 27 1 0 1.303768 2.685686 -0.331033 28 1 0 1.406220 0.220895 -0.113065 29 1 0 -0.050834 -0.766256 -0.331533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464897 0.000000 3 C 2.530967 1.401821 0.000000 4 C 3.731502 2.308896 1.491231 0.000000 5 C 5.052426 3.670249 2.612503 1.386877 0.000000 6 C 6.088997 4.636883 3.828475 2.383140 1.402468 7 C 6.088998 4.636885 4.232438 2.763507 2.440547 8 C 5.052424 3.670254 3.667250 2.430088 2.848614 9 C 3.731500 2.308898 2.339655 1.397834 2.430085 10 C 2.530985 1.401845 2.325187 2.339650 3.667239 11 O 2.928003 2.326383 3.490448 3.526127 4.805360 12 H 5.454049 4.207809 4.496166 3.417647 3.934024 13 H 7.102496 5.665559 5.316798 3.849154 3.416398 14 H 7.102495 5.665555 4.747015 3.371756 2.155632 15 H 5.454055 4.207806 2.923090 2.159623 1.085419 16 O 2.928009 2.326378 1.218785 2.449973 3.159981 17 C 1.517714 2.492609 3.376856 4.540497 5.800031 18 C 2.534165 3.338044 3.735222 5.006386 6.081894 19 C 3.820326 4.573350 4.956482 6.100552 7.101447 20 C 4.325219 5.082630 5.720051 6.709810 7.787007 21 C 3.820310 4.573282 5.494199 6.371352 7.570624 22 C 2.534152 3.337962 4.423534 5.332834 6.623342 23 H 2.727985 3.394655 4.668841 5.402278 6.742650 24 H 4.686866 5.377030 6.380204 7.130303 8.332712 25 H 5.411864 6.137442 6.724250 7.663107 8.680437 26 H 4.686883 5.377129 5.540898 6.695357 7.561589 27 H 2.728027 3.394818 3.436893 4.814868 5.764619 28 H 1.092452 2.063091 2.636254 4.022728 5.219143 29 H 1.092452 2.063091 3.327679 4.319874 5.682544 6 7 8 9 10 6 C 0.000000 7 C 1.400453 0.000000 8 C 2.440545 1.402467 0.000000 9 C 2.763503 2.383141 1.386879 0.000000 10 C 4.232421 3.828456 2.612483 1.491215 0.000000 11 O 5.192072 4.529278 3.159975 2.449968 1.218780 12 H 3.429116 2.174712 1.085419 2.159624 2.923066 13 H 2.152344 1.085773 2.155633 3.371759 4.746996 14 H 1.085773 2.152344 3.416396 3.849150 5.316780 15 H 2.174711 3.429117 3.934025 3.417645 4.496162 16 O 4.529284 5.192082 4.805368 3.526131 3.490462 17 C 6.828629 6.828634 5.800039 4.540501 3.376878 18 C 7.238146 7.468178 6.623481 5.332961 4.423644 19 C 8.193913 8.397942 7.570751 6.371466 5.494290 20 C 8.732380 8.732383 7.787009 6.709810 5.720055 21 C 8.397799 8.193771 7.101314 6.100431 4.956391 22 C 7.468027 7.237996 6.081752 5.006253 3.735120 23 H 7.448724 7.033356 5.764338 4.814606 3.436670 24 H 9.043662 8.704057 7.561367 6.695165 5.540752 25 H 9.591228 9.591230 8.680437 7.663106 6.724250 26 H 8.704295 9.043895 8.332916 7.130482 6.380337 27 H 7.033644 7.449004 6.742904 5.402517 4.669036 28 H 6.389552 6.581033 5.682543 4.319874 3.327693 29 H 6.581028 6.389541 5.219126 4.022715 2.636257 11 12 13 14 15 11 O 0.000000 12 H 3.038113 0.000000 13 H 5.291982 2.502472 0.000000 14 H 6.273061 4.317506 2.466118 0.000000 15 H 5.685401 5.019427 4.317505 2.502467 0.000000 16 O 4.600854 5.685406 6.273070 5.291986 3.038122 17 C 3.613917 6.152756 7.818906 7.818898 6.152746 18 C 4.872344 7.120857 8.490456 8.132077 6.211425 19 C 5.822156 8.009418 9.373929 9.050378 7.212336 20 C 5.783266 8.052744 9.634825 9.634820 8.052743 21 C 4.772369 7.212203 9.050233 9.373780 8.009300 22 C 3.553223 6.211286 8.131927 8.490300 7.120729 23 H 2.920755 5.725468 7.860992 8.508110 7.371644 24 H 5.155778 7.530767 9.482982 10.026989 8.849578 25 H 6.751285 8.919444 10.458228 10.458224 8.919447 26 H 6.810615 8.849767 10.027233 9.483231 7.530991 27 H 5.319257 7.371877 8.508395 7.861284 5.725749 28 H 3.870289 6.199323 7.630079 7.337887 5.434153 29 H 2.611443 5.434125 7.337874 7.630076 6.199334 16 17 18 19 20 16 O 0.000000 17 C 3.613919 0.000000 18 C 3.553341 1.401072 0.000000 19 C 4.772486 2.428510 1.396283 0.000000 20 C 5.783300 2.807524 2.420291 1.397239 0.000000 21 C 5.822120 2.428514 2.790793 2.417209 1.397249 22 C 4.872289 1.401085 2.415564 2.790788 2.420289 23 H 5.319134 2.153974 3.399548 3.877624 3.405669 24 H 6.810548 3.410548 3.877490 3.403540 2.157955 25 H 6.751328 3.894165 3.405416 2.157964 1.086646 26 H 5.155945 3.410539 2.153798 1.086708 2.157949 27 H 2.920992 2.153973 1.086846 2.157131 3.405666 28 H 2.611466 2.160904 2.683315 4.056958 4.822895 29 H 3.870300 2.160895 3.388804 4.554725 4.822866 21 22 23 24 25 21 C 0.000000 22 C 1.396272 0.000000 23 H 2.157127 1.086845 0.000000 24 H 1.086708 2.153793 2.481570 0.000000 25 H 2.157970 3.405410 4.303908 2.487699 0.000000 26 H 3.403543 3.877486 4.964321 4.303790 2.487699 27 H 3.877630 3.399556 4.295362 4.964326 4.303907 28 H 4.554752 3.388830 3.708218 5.496182 5.889300 29 H 4.056929 2.683304 2.476515 4.751325 5.889268 26 27 28 29 26 H 0.000000 27 H 2.481562 0.000000 28 H 4.751346 2.476531 0.000000 29 H 5.496150 3.708214 1.773472 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210556 0.000046 1.541820 2 7 0 -0.122737 0.000038 0.934983 3 6 0 -0.833712 1.162614 0.606298 4 6 0 -2.121940 0.698927 0.015340 5 6 0 -3.197524 1.424302 -0.474942 6 6 0 -4.289942 0.700206 -0.974167 7 6 0 -4.289950 -0.700246 -0.974113 8 6 0 -3.197538 -1.424313 -0.474837 9 6 0 -2.121946 -0.698907 0.015390 10 6 0 -0.833733 -1.162572 0.606359 11 8 0 -0.438548 -2.300396 0.792404 12 1 0 -3.193188 -2.509719 -0.471826 13 1 0 -5.150474 -1.233089 -1.367152 14 1 0 -5.150459 1.233029 -1.367248 15 1 0 -3.193168 2.509708 -0.472016 16 8 0 -0.438547 2.300459 0.792288 17 6 0 2.335613 0.000022 0.523144 18 6 0 2.858445 1.207777 0.042540 19 6 0 3.887858 1.208554 -0.900813 20 6 0 4.405125 -0.000068 -1.374042 21 6 0 3.887705 -1.208655 -0.900861 22 6 0 2.858303 -1.207787 0.042487 23 1 0 2.452728 -2.147664 0.407688 24 1 0 4.287314 -2.151962 -1.263379 25 1 0 5.208522 -0.000106 -2.105719 26 1 0 4.287584 2.151829 -1.263283 27 1 0 2.452993 2.147698 0.407768 28 1 0 1.265073 0.886790 2.177559 29 1 0 1.265074 -0.886681 2.177583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9272537 0.2512207 0.2269768 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0524334540 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000037 0.000005 0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15952908. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2285 413. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1767 229. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.469711980 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000879 0.000000299 0.000002655 2 7 -0.000007047 -0.000002359 -0.000002236 3 6 0.000008181 0.000002585 0.000006463 4 6 -0.000004137 -0.000001312 -0.000002536 5 6 0.000000368 0.000001434 0.000001169 6 6 -0.000000209 0.000001569 0.000000022 7 6 -0.000001212 0.000000909 -0.000000184 8 6 -0.000000741 0.000000706 0.000000652 9 6 0.000001025 0.000002742 0.000006151 10 6 0.000004446 0.000000884 -0.000007286 11 8 -0.000001018 -0.000000622 0.000001044 12 1 -0.000000603 0.000001055 0.000000615 13 1 -0.000001010 0.000001482 0.000000214 14 1 -0.000001101 0.000001284 0.000000263 15 1 -0.000000906 0.000000685 0.000000417 16 8 -0.000003594 -0.000001214 -0.000000174 17 6 -0.000003418 -0.000005084 -0.000002826 18 6 0.000000519 0.000003122 -0.000001239 19 6 0.000004743 -0.000001873 0.000000825 20 6 -0.000002761 -0.000003432 -0.000001220 21 6 0.000000072 0.000003232 -0.000001837 22 6 0.000004900 -0.000001592 0.000001576 23 1 -0.000000283 -0.000000278 -0.000000108 24 1 0.000001087 -0.000001044 -0.000000862 25 1 0.000001080 -0.000000865 -0.000001621 26 1 0.000000473 -0.000000915 -0.000000675 27 1 -0.000000069 -0.000000767 -0.000000060 28 1 0.000000118 0.000000120 0.000000187 29 1 0.000000216 -0.000000751 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008181 RMS 0.000002453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005302 RMS 0.000001032 Search for a local minimum. Step number 32 out of a maximum of 168 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 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -5.44D-09 DEPred=-3.25D-09 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.47D-03 DXMaxT set to 1.17D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 -1 0 0 0 ITU= -1 1 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00313 0.00635 0.01836 0.01851 Eigenvalues --- 0.02246 0.02420 0.02598 0.02615 0.02620 Eigenvalues --- 0.02636 0.02644 0.02703 0.02754 0.02766 Eigenvalues --- 0.02781 0.02784 0.02816 0.02827 0.02881 Eigenvalues --- 0.02944 0.03023 0.03248 0.04054 0.05703 Eigenvalues --- 0.06256 0.10157 0.13883 0.15206 0.15558 Eigenvalues --- 0.15785 0.15850 0.15966 0.16000 0.16003 Eigenvalues --- 0.16024 0.16045 0.18425 0.20591 0.21379 Eigenvalues --- 0.21902 0.22040 0.22143 0.22753 0.22952 Eigenvalues --- 0.24036 0.24606 0.25038 0.25423 0.26769 Eigenvalues --- 0.30387 0.31248 0.31324 0.31657 0.31805 Eigenvalues --- 0.32046 0.32384 0.32592 0.32973 0.33171 Eigenvalues --- 0.33830 0.34328 0.35242 0.41408 0.41975 Eigenvalues --- 0.43647 0.45388 0.48416 0.48791 0.49758 Eigenvalues --- 0.50753 0.51058 0.52356 0.53560 0.54108 Eigenvalues --- 0.55762 0.57204 0.57288 0.58187 0.96453 Eigenvalues --- 1.05808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.55936525D-10. 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: 0.89961 0.10039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007290 RMS(Int)= 0.00000000 Iteration 2 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 2.76825 -0.00000 0.00000 -0.00001 -0.00001 2.76825 R2 2.86806 0.00000 -0.00000 0.00000 0.00000 2.86806 R3 2.06444 -0.00000 -0.00000 0.00000 0.00000 2.06444 R4 2.06444 0.00000 -0.00000 0.00000 0.00000 2.06444 R5 2.64906 0.00001 -0.00001 0.00003 0.00002 2.64908 R6 2.64910 -0.00000 0.00000 -0.00002 -0.00001 2.64909 R7 2.81802 -0.00000 0.00000 -0.00001 -0.00001 2.81801 R8 2.30317 -0.00000 0.00000 -0.00001 -0.00001 2.30316 R9 2.62082 0.00000 -0.00000 0.00000 0.00000 2.62082 R10 2.64152 -0.00000 0.00000 -0.00001 -0.00000 2.64152 R11 2.65028 -0.00000 -0.00000 -0.00000 -0.00000 2.65028 R12 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05114 R13 2.64647 0.00000 0.00000 -0.00000 -0.00000 2.64647 R14 2.05181 -0.00000 0.00000 -0.00000 -0.00000 2.05181 R15 2.65028 -0.00000 -0.00000 0.00000 0.00000 2.65028 R16 2.05181 -0.00000 -0.00000 -0.00000 -0.00000 2.05181 R17 2.62082 0.00000 0.00000 -0.00000 -0.00000 2.62082 R18 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05114 R19 2.81799 0.00001 -0.00000 0.00001 0.00001 2.81800 R20 2.30316 0.00000 -0.00000 0.00000 0.00000 2.30316 R21 2.64764 0.00000 0.00000 0.00001 0.00001 2.64765 R22 2.64767 -0.00000 -0.00000 -0.00001 -0.00001 2.64766 R23 2.63859 -0.00000 -0.00000 -0.00000 -0.00001 2.63859 R24 2.05384 -0.00000 -0.00000 -0.00000 -0.00000 2.05384 R25 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R26 2.05358 -0.00000 0.00000 -0.00000 -0.00000 2.05358 R27 2.64042 -0.00000 0.00000 -0.00001 -0.00001 2.64041 R28 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R29 2.63857 0.00000 -0.00000 0.00001 0.00001 2.63858 R30 2.05358 -0.00000 -0.00000 -0.00000 -0.00000 2.05358 R31 2.05384 0.00000 -0.00000 -0.00000 -0.00000 2.05384 A1 1.97866 0.00000 -0.00001 0.00002 0.00002 1.97867 A2 1.86136 -0.00000 -0.00000 -0.00000 -0.00000 1.86136 A3 1.86136 -0.00000 -0.00000 0.00000 0.00000 1.86136 A4 1.93223 -0.00000 0.00001 -0.00002 -0.00001 1.93221 A5 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A6 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A7 2.16366 -0.00000 0.00000 -0.00000 -0.00000 2.16366 A8 2.16366 0.00000 -0.00000 0.00001 0.00000 2.16366 A9 1.95584 -0.00000 0.00000 -0.00000 -0.00000 1.95584 A10 1.84749 -0.00000 -0.00000 -0.00000 -0.00000 1.84749 A11 2.18222 -0.00000 0.00000 -0.00001 -0.00001 2.18221 A12 2.25346 0.00000 -0.00000 0.00001 0.00001 2.25347 A13 2.27501 -0.00000 0.00000 -0.00001 -0.00001 2.27500 A14 1.88697 0.00000 -0.00000 0.00001 0.00000 1.88697 A15 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A16 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A17 2.11642 0.00000 -0.00000 0.00000 0.00000 2.11643 A18 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A19 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A20 2.08614 0.00000 0.00000 -0.00000 -0.00000 2.08614 A21 2.08374 -0.00000 -0.00000 0.00000 0.00000 2.08374 A22 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A23 2.08374 -0.00000 -0.00000 0.00000 0.00000 2.08374 A24 2.08614 -0.00000 0.00000 -0.00000 -0.00000 2.08614 A25 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04866 A26 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11810 A27 2.11642 0.00000 -0.00000 0.00000 0.00000 2.11643 A28 2.12121 0.00000 -0.00000 0.00000 0.00000 2.12121 A29 1.88698 -0.00000 0.00000 -0.00000 -0.00000 1.88698 A30 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A31 1.84749 0.00000 -0.00000 0.00000 0.00000 1.84749 A32 2.18220 0.00000 -0.00000 0.00001 0.00001 2.18221 A33 2.25348 -0.00000 0.00000 -0.00001 -0.00001 2.25347 A34 2.10232 -0.00000 -0.00000 -0.00001 -0.00001 2.10230 A35 2.10228 0.00000 0.00000 0.00001 0.00001 2.10230 A36 2.07855 -0.00000 0.00000 -0.00000 -0.00000 2.07855 A37 2.10290 0.00000 -0.00000 0.00000 0.00000 2.10291 A38 2.08404 -0.00000 -0.00000 -0.00000 -0.00000 2.08404 A39 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A40 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A41 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A42 2.09635 0.00000 -0.00000 0.00000 -0.00000 2.09635 A43 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A44 2.09646 -0.00000 -0.00000 -0.00000 -0.00000 2.09646 A45 2.09645 0.00000 0.00000 0.00000 0.00000 2.09646 A46 2.09587 0.00000 -0.00000 0.00000 0.00000 2.09587 A47 2.09635 0.00000 -0.00000 0.00000 0.00000 2.09635 A48 2.09097 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A49 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A50 2.08403 0.00000 -0.00000 0.00001 0.00001 2.08403 A51 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09624 D1 -1.56683 0.00000 -0.00002 -0.00002 -0.00004 -1.56687 D2 1.56685 0.00000 -0.00003 0.00005 0.00002 1.56687 D3 0.56407 -0.00000 -0.00002 -0.00003 -0.00005 0.56401 D4 -2.58544 0.00000 -0.00002 0.00004 0.00002 -2.58543 D5 2.58547 -0.00000 -0.00002 -0.00004 -0.00005 2.58542 D6 -0.56403 0.00000 -0.00002 0.00004 0.00002 -0.56402 D7 1.56638 -0.00000 -0.00006 -0.00001 -0.00007 1.56631 D8 -1.56625 0.00000 -0.00005 -0.00002 -0.00007 -1.56632 D9 -0.52455 -0.00000 -0.00006 -0.00002 -0.00007 -0.52462 D10 2.62601 -0.00000 -0.00005 -0.00002 -0.00007 2.62594 D11 -2.62588 0.00000 -0.00006 0.00000 -0.00006 -2.62594 D12 0.52467 0.00000 -0.00005 -0.00000 -0.00006 0.52462 D13 3.13737 0.00000 -0.00001 0.00004 0.00003 3.13740 D14 -0.01014 0.00000 -0.00001 0.00007 0.00006 -0.01008 D15 0.00286 -0.00000 -0.00000 -0.00003 -0.00003 0.00283 D16 3.13854 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D17 -3.13737 0.00000 0.00001 -0.00003 -0.00003 -3.13740 D18 0.01012 -0.00000 0.00000 -0.00004 -0.00004 0.01008 D19 -0.00286 0.00000 0.00000 0.00003 0.00003 -0.00283 D20 -3.13856 0.00000 -0.00000 0.00002 0.00002 -3.13854 D21 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D22 -0.00167 0.00000 -0.00000 0.00001 0.00001 -0.00167 D23 0.00184 -0.00000 0.00000 -0.00003 -0.00002 0.00182 D24 -3.13703 -0.00000 0.00000 -0.00002 -0.00002 -3.13704 D25 -3.13952 0.00000 -0.00000 0.00001 0.00001 -3.13952 D26 0.00208 0.00000 -0.00000 0.00000 0.00000 0.00208 D27 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D28 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13917 0.00000 0.00000 0.00002 0.00002 -3.13915 D33 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D34 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D35 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D36 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D38 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D39 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D40 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D41 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D42 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D43 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D44 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D45 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D46 3.13953 -0.00000 0.00000 -0.00002 -0.00002 3.13951 D47 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D48 -0.00206 -0.00000 0.00000 -0.00002 -0.00002 -0.00208 D49 0.00169 -0.00000 -0.00000 -0.00003 -0.00003 0.00166 D50 3.13706 -0.00000 0.00000 -0.00002 -0.00001 3.13705 D51 -3.13719 -0.00000 -0.00000 -0.00001 -0.00001 -3.13720 D52 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00181 D53 -3.13465 0.00000 0.00001 -0.00002 -0.00001 -3.13465 D54 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D55 -0.00190 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D56 3.13567 -0.00000 -0.00001 0.00001 0.00000 3.13567 D57 3.13465 0.00000 -0.00001 0.00002 0.00001 3.13466 D58 -0.00292 0.00000 -0.00001 0.00001 0.00001 -0.00291 D59 0.00189 0.00000 0.00000 0.00001 0.00001 0.00190 D60 -3.13567 0.00000 0.00000 0.00000 0.00001 -3.13566 D61 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D62 -3.13769 -0.00000 0.00000 -0.00001 -0.00001 -3.13769 D63 -3.13712 0.00000 0.00001 -0.00002 -0.00001 -3.13713 D64 0.00796 0.00000 0.00001 -0.00002 -0.00001 0.00795 D65 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D66 -3.13802 0.00000 0.00000 0.00000 0.00001 -3.13801 D67 3.13918 0.00000 -0.00000 0.00001 0.00001 3.13918 D68 0.00008 0.00000 -0.00000 0.00001 0.00001 0.00009 D69 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D70 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D71 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D72 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D73 -0.00042 -0.00000 -0.00000 -0.00001 -0.00001 -0.00042 D74 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D75 3.13770 -0.00000 -0.00000 -0.00001 -0.00001 3.13769 D76 -0.00795 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-4.253423D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4649 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5177 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4912 -DE/DX = 0.0 ! ! R8 R(3,16) 1.2188 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4025 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0854 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4005 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0858 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4025 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0858 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3869 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0854 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4912 -DE/DX = 0.0 ! ! R20 R(10,11) 1.2188 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4011 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4011 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3963 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0868 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3972 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0867 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3972 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3963 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0867 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.3687 -DE/DX = 0.0 ! ! A2 A(2,1,28) 106.6481 -DE/DX = 0.0 ! ! A3 A(2,1,29) 106.6482 -DE/DX = 0.0 ! ! A4 A(17,1,28) 110.7084 -DE/DX = 0.0 ! ! A5 A(17,1,29) 110.7077 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.5233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.9687 -DE/DX = 0.0 ! ! A8 A(1,2,10) 123.9684 -DE/DX = 0.0 ! ! A9 A(3,2,10) 112.0616 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8535 -DE/DX = 0.0 ! ! A11 A(2,3,16) 125.032 -DE/DX = 0.0 ! ! A12 A(4,3,16) 129.1135 -DE/DX = 0.0 ! ! A13 A(3,4,5) 130.3482 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.1154 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.5362 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.38 -DE/DX = 0.0 ! ! A17 A(4,5,15) 121.2622 -DE/DX = 0.0 ! ! A18 A(6,5,15) 121.3578 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0838 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.5269 -DE/DX = 0.0 ! ! A21 A(7,6,14) 119.3893 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.0837 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.3892 -DE/DX = 0.0 ! ! A24 A(8,7,13) 119.5271 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.3799 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.358 -DE/DX = 0.0 ! ! A27 A(9,8,12) 121.2621 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.5363 -DE/DX = 0.0 ! ! A29 A(4,9,10) 108.116 -DE/DX = 0.0 ! ! A30 A(8,9,10) 130.3475 -DE/DX = 0.0 ! ! A31 A(2,10,9) 105.8533 -DE/DX = 0.0 ! ! A32 A(2,10,11) 125.0308 -DE/DX = 0.0 ! ! A33 A(9,10,11) 129.1149 -DE/DX = 0.0 ! ! A34 A(1,17,18) 120.4538 -DE/DX = 0.0 ! ! A35 A(1,17,22) 120.452 -DE/DX = 0.0 ! ! A36 A(18,17,22) 119.0922 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.4875 -DE/DX = 0.0 ! ! A38 A(17,18,27) 119.4068 -DE/DX = 0.0 ! ! A39 A(19,18,27) 120.1053 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.0846 -DE/DX = 0.0 ! ! A41 A(18,19,26) 119.803 -DE/DX = 0.0 ! ! A42 A(20,19,26) 120.1121 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.7635 -DE/DX = 0.0 ! ! A44 A(19,20,25) 120.1184 -DE/DX = 0.0 ! ! A45 A(21,20,25) 120.118 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.0844 -DE/DX = 0.0 ! ! A47 A(20,21,24) 120.1118 -DE/DX = 0.0 ! ! A48 A(22,21,24) 119.8035 -DE/DX = 0.0 ! ! A49 A(17,22,21) 120.4877 -DE/DX = 0.0 ! ! A50 A(17,22,23) 119.4059 -DE/DX = 0.0 ! ! A51 A(21,22,23) 120.106 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -89.7728 -DE/DX = 0.0 ! ! D2 D(17,1,2,10) 89.7737 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 32.3186 -DE/DX = 0.0 ! ! D4 D(28,1,2,10) -148.1349 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 148.1367 -DE/DX = 0.0 ! ! D6 D(29,1,2,10) -32.3168 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 89.7472 -DE/DX = 0.0 ! ! D8 D(2,1,17,22) -89.7394 -DE/DX = 0.0 ! ! D9 D(28,1,17,18) -30.0542 -DE/DX = 0.0 ! ! D10 D(28,1,17,22) 150.4592 -DE/DX = 0.0 ! ! D11 D(29,1,17,18) -150.4518 -DE/DX = 0.0 ! ! D12 D(29,1,17,22) 30.0616 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.7578 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -0.5808 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 0.1637 -DE/DX = 0.0 ! ! D16 D(10,2,3,16) 179.825 -DE/DX = 0.0 ! ! D17 D(1,2,10,9) -179.7582 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) 0.5797 -DE/DX = 0.0 ! ! D19 D(3,2,10,9) -0.164 -DE/DX = 0.0 ! ! D20 D(3,2,10,11) -179.8261 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 179.748 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) -0.0958 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 0.1054 -DE/DX = 0.0 ! ! D24 D(16,3,4,9) -179.7384 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -179.8813 -DE/DX = 0.0 ! ! D26 D(3,4,5,15) 0.119 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -0.0554 -DE/DX = 0.0 ! ! D28 D(9,4,5,15) 179.9448 -DE/DX = 0.0 ! ! D29 D(3,4,9,8) 179.8602 -DE/DX = 0.0 ! ! D30 D(3,4,9,10) -0.0006 -DE/DX = 0.0 ! ! D31 D(5,4,9,8) -0.0002 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) -179.861 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0553 -DE/DX = 0.0 ! ! D34 D(4,5,6,14) -179.9563 -DE/DX = 0.0 ! ! D35 D(15,5,6,7) -179.9449 -DE/DX = 0.0 ! ! D36 D(15,5,6,14) 0.0434 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.0002 -DE/DX = 0.0 ! ! D38 D(5,6,7,13) 179.9882 -DE/DX = 0.0 ! ! D39 D(14,6,7,8) -179.9885 -DE/DX = 0.0 ! ! D40 D(14,6,7,13) -0.0002 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -0.0551 -DE/DX = 0.0 ! ! D42 D(6,7,8,12) 179.945 -DE/DX = 0.0 ! ! D43 D(13,7,8,9) 179.9565 -DE/DX = 0.0 ! ! D44 D(13,7,8,12) -0.0434 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) 0.0556 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) 179.882 -DE/DX = 0.0 ! ! D47 D(12,8,9,4) -179.9445 -DE/DX = 0.0 ! ! D48 D(12,8,9,10) -0.1181 -DE/DX = 0.0 ! ! D49 D(4,9,10,2) 0.0968 -DE/DX = 0.0 ! ! D50 D(4,9,10,11) 179.7402 -DE/DX = 0.0 ! ! D51 D(8,9,10,2) -179.7475 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) -0.1041 -DE/DX = 0.0 ! ! D53 D(1,17,18,19) -179.6021 -DE/DX = 0.0 ! ! D54 D(1,17,18,27) 0.1671 -DE/DX = 0.0 ! ! D55 D(22,17,18,19) -0.1086 -DE/DX = 0.0 ! ! D56 D(22,17,18,27) 179.6606 -DE/DX = 0.0 ! ! D57 D(1,17,22,21) 179.602 -DE/DX = 0.0 ! ! D58 D(1,17,22,23) -0.1672 -DE/DX = 0.0 ! ! D59 D(18,17,22,21) 0.1084 -DE/DX = 0.0 ! ! D60 D(18,17,22,23) -179.6607 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) 0.0241 -DE/DX = 0.0 ! ! D62 D(17,18,19,26) -179.7762 -DE/DX = 0.0 ! ! D63 D(27,18,19,20) -179.7435 -DE/DX = 0.0 ! ! D64 D(27,18,19,26) 0.4562 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 0.0618 -DE/DX = 0.0 ! ! D66 D(18,19,20,25) -179.7953 -DE/DX = 0.0 ! ! D67 D(26,19,20,21) 179.8615 -DE/DX = 0.0 ! ! D68 D(26,19,20,25) 0.0044 -DE/DX = 0.0 ! ! D69 D(19,20,21,22) -0.0619 -DE/DX = 0.0 ! ! D70 D(19,20,21,24) -179.8619 -DE/DX = 0.0 ! ! D71 D(25,20,21,22) 179.7951 -DE/DX = 0.0 ! ! D72 D(25,20,21,24) -0.0049 -DE/DX = 0.0 ! ! D73 D(20,21,22,17) -0.0238 -DE/DX = 0.0 ! ! D74 D(20,21,22,23) 179.7437 -DE/DX = 0.0 ! ! D75 D(24,21,22,17) 179.7768 -DE/DX = 0.0 ! ! D76 D(24,21,22,23) -0.4557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332329 0.169984 0.080890 2 7 0 0.171957 0.084998 1.534499 3 6 0 1.038781 0.690503 2.454870 4 6 0 0.500305 0.353682 3.804080 5 6 0 0.966487 0.689419 5.066373 6 6 0 0.239063 0.218226 6.168982 7 6 0 -0.911504 -0.561324 5.996459 8 6 0 -1.373847 -0.896234 4.715448 9 6 0 -0.648113 -0.424407 3.631879 10 6 0 -0.871533 -0.603775 2.168447 11 8 0 -1.755399 -1.216425 1.594977 12 1 0 -2.264511 -1.500859 4.576593 13 1 0 -1.453549 -0.911753 6.869552 14 1 0 0.572534 0.460993 7.173354 15 1 0 1.859294 1.293157 5.194947 16 8 0 2.024553 1.344548 2.161759 17 6 0 -0.381250 1.359517 -0.534960 18 6 0 0.275428 2.589831 -0.669506 19 6 0 -0.383085 3.686918 -1.228404 20 6 0 -1.706852 3.564660 -1.658486 21 6 0 -2.369047 2.341446 -1.525999 22 6 0 -1.709185 1.245283 -0.966907 23 1 0 -2.225269 0.294793 -0.859865 24 1 0 -3.397893 2.239414 -1.860661 25 1 0 -2.218787 4.417188 -2.096570 26 1 0 0.138077 4.634988 -1.330802 27 1 0 1.303768 2.685686 -0.331033 28 1 0 1.406220 0.220895 -0.113065 29 1 0 -0.050834 -0.766256 -0.331533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464897 0.000000 3 C 2.530967 1.401821 0.000000 4 C 3.731502 2.308896 1.491231 0.000000 5 C 5.052426 3.670249 2.612503 1.386877 0.000000 6 C 6.088997 4.636883 3.828475 2.383140 1.402468 7 C 6.088998 4.636885 4.232438 2.763507 2.440547 8 C 5.052424 3.670254 3.667250 2.430088 2.848614 9 C 3.731500 2.308898 2.339655 1.397834 2.430085 10 C 2.530985 1.401845 2.325187 2.339650 3.667239 11 O 2.928003 2.326383 3.490448 3.526127 4.805360 12 H 5.454049 4.207809 4.496166 3.417647 3.934024 13 H 7.102496 5.665559 5.316798 3.849154 3.416398 14 H 7.102495 5.665555 4.747015 3.371756 2.155632 15 H 5.454055 4.207806 2.923090 2.159623 1.085419 16 O 2.928009 2.326378 1.218785 2.449973 3.159981 17 C 1.517714 2.492609 3.376856 4.540497 5.800031 18 C 2.534165 3.338044 3.735222 5.006386 6.081894 19 C 3.820326 4.573350 4.956482 6.100552 7.101447 20 C 4.325219 5.082630 5.720051 6.709810 7.787007 21 C 3.820310 4.573282 5.494199 6.371352 7.570624 22 C 2.534152 3.337962 4.423534 5.332834 6.623342 23 H 2.727985 3.394655 4.668841 5.402278 6.742650 24 H 4.686866 5.377030 6.380204 7.130303 8.332712 25 H 5.411864 6.137442 6.724250 7.663107 8.680437 26 H 4.686883 5.377129 5.540898 6.695357 7.561589 27 H 2.728027 3.394818 3.436893 4.814868 5.764619 28 H 1.092452 2.063091 2.636254 4.022728 5.219143 29 H 1.092452 2.063091 3.327679 4.319874 5.682544 6 7 8 9 10 6 C 0.000000 7 C 1.400453 0.000000 8 C 2.440545 1.402467 0.000000 9 C 2.763503 2.383141 1.386879 0.000000 10 C 4.232421 3.828456 2.612483 1.491215 0.000000 11 O 5.192072 4.529278 3.159975 2.449968 1.218780 12 H 3.429116 2.174712 1.085419 2.159624 2.923066 13 H 2.152344 1.085773 2.155633 3.371759 4.746996 14 H 1.085773 2.152344 3.416396 3.849150 5.316780 15 H 2.174711 3.429117 3.934025 3.417645 4.496162 16 O 4.529284 5.192082 4.805368 3.526131 3.490462 17 C 6.828629 6.828634 5.800039 4.540501 3.376878 18 C 7.238146 7.468178 6.623481 5.332961 4.423644 19 C 8.193913 8.397942 7.570751 6.371466 5.494290 20 C 8.732380 8.732383 7.787009 6.709810 5.720055 21 C 8.397799 8.193771 7.101314 6.100431 4.956391 22 C 7.468027 7.237996 6.081752 5.006253 3.735120 23 H 7.448724 7.033356 5.764338 4.814606 3.436670 24 H 9.043662 8.704057 7.561367 6.695165 5.540752 25 H 9.591228 9.591230 8.680437 7.663106 6.724250 26 H 8.704295 9.043895 8.332916 7.130482 6.380337 27 H 7.033644 7.449004 6.742904 5.402517 4.669036 28 H 6.389552 6.581033 5.682543 4.319874 3.327693 29 H 6.581028 6.389541 5.219126 4.022715 2.636257 11 12 13 14 15 11 O 0.000000 12 H 3.038113 0.000000 13 H 5.291982 2.502472 0.000000 14 H 6.273061 4.317506 2.466118 0.000000 15 H 5.685401 5.019427 4.317505 2.502467 0.000000 16 O 4.600854 5.685406 6.273070 5.291986 3.038122 17 C 3.613917 6.152756 7.818906 7.818898 6.152746 18 C 4.872344 7.120857 8.490456 8.132077 6.211425 19 C 5.822156 8.009418 9.373929 9.050378 7.212336 20 C 5.783266 8.052744 9.634825 9.634820 8.052743 21 C 4.772369 7.212203 9.050233 9.373780 8.009300 22 C 3.553223 6.211286 8.131927 8.490300 7.120729 23 H 2.920755 5.725468 7.860992 8.508110 7.371644 24 H 5.155778 7.530767 9.482982 10.026989 8.849578 25 H 6.751285 8.919444 10.458228 10.458224 8.919447 26 H 6.810615 8.849767 10.027233 9.483231 7.530991 27 H 5.319257 7.371877 8.508395 7.861284 5.725749 28 H 3.870289 6.199323 7.630079 7.337887 5.434153 29 H 2.611443 5.434125 7.337874 7.630076 6.199334 16 17 18 19 20 16 O 0.000000 17 C 3.613919 0.000000 18 C 3.553341 1.401072 0.000000 19 C 4.772486 2.428510 1.396283 0.000000 20 C 5.783300 2.807524 2.420291 1.397239 0.000000 21 C 5.822120 2.428514 2.790793 2.417209 1.397249 22 C 4.872289 1.401085 2.415564 2.790788 2.420289 23 H 5.319134 2.153974 3.399548 3.877624 3.405669 24 H 6.810548 3.410548 3.877490 3.403540 2.157955 25 H 6.751328 3.894165 3.405416 2.157964 1.086646 26 H 5.155945 3.410539 2.153798 1.086708 2.157949 27 H 2.920992 2.153973 1.086846 2.157131 3.405666 28 H 2.611466 2.160904 2.683315 4.056958 4.822895 29 H 3.870300 2.160895 3.388804 4.554725 4.822866 21 22 23 24 25 21 C 0.000000 22 C 1.396272 0.000000 23 H 2.157127 1.086845 0.000000 24 H 1.086708 2.153793 2.481570 0.000000 25 H 2.157970 3.405410 4.303908 2.487699 0.000000 26 H 3.403543 3.877486 4.964321 4.303790 2.487699 27 H 3.877630 3.399556 4.295362 4.964326 4.303907 28 H 4.554752 3.388830 3.708218 5.496182 5.889300 29 H 4.056929 2.683304 2.476515 4.751325 5.889268 26 27 28 29 26 H 0.000000 27 H 2.481562 0.000000 28 H 4.751346 2.476531 0.000000 29 H 5.496150 3.708214 1.773472 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210556 0.000046 1.541820 2 7 0 -0.122737 0.000038 0.934983 3 6 0 -0.833712 1.162614 0.606298 4 6 0 -2.121940 0.698927 0.015340 5 6 0 -3.197524 1.424302 -0.474942 6 6 0 -4.289942 0.700206 -0.974167 7 6 0 -4.289950 -0.700246 -0.974113 8 6 0 -3.197538 -1.424313 -0.474837 9 6 0 -2.121946 -0.698907 0.015390 10 6 0 -0.833733 -1.162572 0.606359 11 8 0 -0.438548 -2.300396 0.792404 12 1 0 -3.193188 -2.509719 -0.471826 13 1 0 -5.150474 -1.233089 -1.367152 14 1 0 -5.150459 1.233029 -1.367248 15 1 0 -3.193168 2.509708 -0.472016 16 8 0 -0.438547 2.300459 0.792288 17 6 0 2.335613 0.000022 0.523144 18 6 0 2.858445 1.207777 0.042540 19 6 0 3.887858 1.208554 -0.900813 20 6 0 4.405125 -0.000068 -1.374042 21 6 0 3.887705 -1.208655 -0.900861 22 6 0 2.858303 -1.207787 0.042487 23 1 0 2.452728 -2.147664 0.407688 24 1 0 4.287314 -2.151962 -1.263379 25 1 0 5.208522 -0.000106 -2.105719 26 1 0 4.287584 2.151829 -1.263283 27 1 0 2.452993 2.147698 0.407768 28 1 0 1.265073 0.886790 2.177559 29 1 0 1.265074 -0.886681 2.177583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9272537 0.2512207 0.2269768 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15456 -19.15456 -14.39034 -10.31762 -10.31760 Alpha occ. eigenvalues -- -10.23544 -10.21798 -10.21746 -10.21639 -10.21636 Alpha occ. eigenvalues -- -10.21319 -10.21266 -10.20177 -10.19295 -10.19263 Alpha occ. eigenvalues -- -10.19229 -10.19196 -10.19190 -1.07549 -1.05666 Alpha occ. eigenvalues -- -0.96595 -0.88215 -0.85719 -0.80532 -0.77308 Alpha occ. eigenvalues -- -0.76119 -0.74617 -0.70520 -0.67438 -0.63679 Alpha occ. eigenvalues -- -0.61748 -0.60422 -0.59252 -0.56602 -0.52086 Alpha occ. eigenvalues -- -0.51954 -0.50038 -0.48752 -0.47977 -0.46345 Alpha occ. eigenvalues -- -0.45477 -0.45457 -0.45183 -0.44288 -0.43675 Alpha occ. eigenvalues -- -0.42098 -0.41649 -0.40422 -0.39483 -0.38125 Alpha occ. eigenvalues -- -0.37684 -0.37254 -0.36492 -0.35154 -0.34150 Alpha occ. eigenvalues -- -0.29891 -0.28796 -0.27511 -0.27490 -0.26653 Alpha occ. eigenvalues -- -0.25384 -0.25009 Alpha virt. eigenvalues -- -0.08416 -0.03819 -0.00893 -0.00507 0.03002 Alpha virt. eigenvalues -- 0.06957 0.09631 0.10216 0.12844 0.12922 Alpha virt. eigenvalues -- 0.14130 0.14133 0.15879 0.16585 0.16856 Alpha virt. eigenvalues -- 0.16983 0.17398 0.18971 0.19089 0.20131 Alpha virt. eigenvalues -- 0.22881 0.22903 0.24056 0.24658 0.25338 Alpha virt. eigenvalues -- 0.30274 0.30432 0.31118 0.31586 0.32578 Alpha virt. eigenvalues -- 0.32805 0.34006 0.35619 0.38512 0.40893 Alpha virt. eigenvalues -- 0.46537 0.46704 0.48123 0.50722 0.50849 Alpha virt. eigenvalues -- 0.51083 0.53228 0.53472 0.53673 0.54428 Alpha virt. eigenvalues -- 0.54865 0.55222 0.55922 0.56409 0.57136 Alpha virt. eigenvalues -- 0.57421 0.59277 0.59583 0.59664 0.59889 Alpha virt. eigenvalues -- 0.60831 0.60992 0.61409 0.62052 0.64048 Alpha virt. eigenvalues -- 0.64153 0.66057 0.66144 0.67797 0.68184 Alpha virt. eigenvalues -- 0.68789 0.71985 0.72662 0.73030 0.74872 Alpha virt. eigenvalues -- 0.76806 0.80086 0.81383 0.81705 0.82142 Alpha virt. eigenvalues -- 0.82482 0.83014 0.83802 0.84602 0.86098 Alpha virt. eigenvalues -- 0.87111 0.87649 0.87703 0.88606 0.89544 Alpha virt. eigenvalues -- 0.92571 0.93077 0.93153 0.94430 0.96307 Alpha virt. eigenvalues -- 0.97192 0.97636 0.98132 1.01778 1.02137 Alpha virt. eigenvalues -- 1.03597 1.05534 1.08345 1.08653 1.11333 Alpha virt. eigenvalues -- 1.11797 1.13108 1.15029 1.16966 1.17522 Alpha virt. eigenvalues -- 1.18347 1.18473 1.22444 1.24331 1.25573 Alpha virt. eigenvalues -- 1.29420 1.31042 1.32230 1.34139 1.36978 Alpha virt. eigenvalues -- 1.38255 1.39665 1.40513 1.41919 1.42847 Alpha virt. eigenvalues -- 1.43030 1.45250 1.46028 1.47397 1.47803 Alpha virt. eigenvalues -- 1.47916 1.49298 1.50263 1.52437 1.54557 Alpha virt. eigenvalues -- 1.57385 1.62153 1.68456 1.73436 1.73960 Alpha virt. eigenvalues -- 1.74808 1.75156 1.76218 1.79277 1.79361 Alpha virt. eigenvalues -- 1.79913 1.82382 1.83961 1.85262 1.85400 Alpha virt. eigenvalues -- 1.87791 1.88410 1.89358 1.90228 1.91872 Alpha virt. eigenvalues -- 1.93619 1.97269 1.97466 1.98456 1.99514 Alpha virt. eigenvalues -- 2.01931 2.02298 2.04806 2.06011 2.08652 Alpha virt. eigenvalues -- 2.10150 2.10568 2.12583 2.14088 2.14258 Alpha virt. eigenvalues -- 2.15004 2.15485 2.20787 2.21051 2.22906 Alpha virt. eigenvalues -- 2.24634 2.27258 2.27471 2.27684 2.29550 Alpha virt. eigenvalues -- 2.29851 2.34153 2.36549 2.36795 2.39612 Alpha virt. eigenvalues -- 2.41137 2.47984 2.48720 2.51436 2.55556 Alpha virt. eigenvalues -- 2.56758 2.58145 2.58205 2.62500 2.63586 Alpha virt. eigenvalues -- 2.65992 2.69031 2.70366 2.70778 2.71524 Alpha virt. eigenvalues -- 2.73624 2.73779 2.74247 2.74812 2.77662 Alpha virt. eigenvalues -- 2.81491 2.86562 2.87717 2.93817 2.97321 Alpha virt. eigenvalues -- 3.03953 3.04656 3.08343 3.18485 3.26172 Alpha virt. eigenvalues -- 3.40336 3.44900 3.99813 4.03752 4.06432 Alpha virt. eigenvalues -- 4.08739 4.09091 4.11369 4.13285 4.15056 Alpha virt. eigenvalues -- 4.27014 4.32721 4.33780 4.34126 4.39952 Alpha virt. eigenvalues -- 4.42898 4.67369 4.70010 4.71788 4.89140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076399 0.216941 -0.018785 0.005959 -0.000118 0.000002 2 N 0.216941 7.387056 0.211035 -0.096945 0.008016 -0.000133 3 C -0.018785 0.211035 4.489168 0.278054 -0.072763 0.006783 4 C 0.005959 -0.096945 0.278054 5.023791 0.493089 -0.009721 5 C -0.000118 0.008016 -0.072763 0.493089 5.075646 0.479918 6 C 0.000002 -0.000133 0.006783 -0.009721 0.479918 4.900176 7 C 0.000002 -0.000133 -0.000391 -0.038535 -0.023883 0.527992 8 C -0.000118 0.008016 0.011400 -0.056804 -0.055994 -0.023884 9 C 0.005959 -0.096943 -0.010539 0.462982 -0.056805 -0.038534 10 C -0.018784 0.211032 -0.070914 -0.010539 0.011401 -0.000391 11 O 0.005519 -0.093550 0.000392 0.003494 -0.000071 -0.000001 12 H -0.000003 0.000251 -0.000171 0.004640 0.000396 0.003888 13 H -0.000000 0.000001 0.000011 0.000984 0.003913 -0.036946 14 H -0.000000 0.000001 -0.000127 0.002390 -0.037483 0.365302 15 H -0.000003 0.000251 -0.004513 -0.039615 0.359925 -0.039413 16 O 0.005519 -0.093549 0.587433 -0.075205 0.002815 0.000185 17 C 0.347976 -0.054348 -0.002472 -0.000275 0.000008 -0.000000 18 C -0.051093 -0.003702 0.002845 -0.000018 -0.000001 -0.000000 19 C 0.006198 -0.000065 0.000004 0.000002 0.000000 -0.000000 20 C 0.000344 0.000011 -0.000001 0.000000 -0.000000 0.000000 21 C 0.006199 -0.000065 -0.000001 -0.000001 -0.000000 0.000000 22 C -0.051094 -0.003701 -0.000274 -0.000004 0.000000 0.000000 23 H -0.008563 -0.000776 0.000001 -0.000004 0.000000 0.000000 24 H -0.000172 0.000002 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000007 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H -0.000172 0.000002 0.000001 -0.000000 -0.000000 0.000000 27 H -0.008563 -0.000775 0.001081 0.000094 -0.000001 -0.000000 28 H 0.364327 -0.040238 -0.001691 0.000622 -0.000004 -0.000000 29 H 0.364328 -0.040239 0.003832 -0.000229 0.000003 -0.000000 7 8 9 10 11 12 1 C 0.000002 -0.000118 0.005959 -0.018784 0.005519 -0.000003 2 N -0.000133 0.008016 -0.096943 0.211032 -0.093550 0.000251 3 C -0.000391 0.011400 -0.010539 -0.070914 0.000392 -0.000171 4 C -0.038535 -0.056804 0.462982 -0.010539 0.003494 0.004640 5 C -0.023883 -0.055994 -0.056805 0.011401 -0.000071 0.000396 6 C 0.527992 -0.023884 -0.038534 -0.000391 -0.000001 0.003888 7 C 4.900178 0.479919 -0.009721 0.006783 0.000185 -0.039413 8 C 0.479919 5.075643 0.493086 -0.072766 0.002815 0.359926 9 C -0.009721 0.493086 5.023782 0.278056 -0.075202 -0.039616 10 C 0.006783 -0.072766 0.278056 4.489180 0.587429 -0.004513 11 O 0.000185 0.002815 -0.075202 0.587429 8.074178 0.004002 12 H -0.039413 0.359926 -0.039616 -0.004513 0.004002 0.540050 13 H 0.365302 -0.037483 0.002390 -0.000127 0.000001 -0.003862 14 H -0.036946 0.003913 0.000984 0.000011 -0.000000 -0.000137 15 H 0.003888 0.000396 0.004640 -0.000171 0.000000 0.000017 16 O -0.000001 -0.000071 0.003494 0.000392 -0.000019 0.000000 17 C -0.000000 0.000008 -0.000275 -0.002473 -0.002732 0.000000 18 C 0.000000 0.000000 -0.000004 -0.000274 -0.000030 -0.000000 19 C 0.000000 -0.000000 -0.000001 -0.000001 -0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 -0.000001 0.000001 -0.000000 21 C -0.000000 0.000000 0.000002 0.000004 0.000061 -0.000000 22 C -0.000000 -0.000001 -0.000018 0.002845 -0.000374 0.000000 23 H -0.000000 -0.000001 0.000094 0.001082 0.005732 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000001 -0.000002 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 -0.000004 0.000001 -0.000000 -0.000000 28 H -0.000000 0.000003 -0.000229 0.003831 0.000196 -0.000000 29 H -0.000000 -0.000004 0.000622 -0.001691 0.007261 -0.000001 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000003 0.005519 0.347976 -0.051093 2 N 0.000001 0.000001 0.000251 -0.093549 -0.054348 -0.003702 3 C 0.000011 -0.000127 -0.004513 0.587433 -0.002472 0.002845 4 C 0.000984 0.002390 -0.039615 -0.075205 -0.000275 -0.000018 5 C 0.003913 -0.037483 0.359925 0.002815 0.000008 -0.000001 6 C -0.036946 0.365302 -0.039413 0.000185 -0.000000 -0.000000 7 C 0.365302 -0.036946 0.003888 -0.000001 -0.000000 0.000000 8 C -0.037483 0.003913 0.000396 -0.000071 0.000008 0.000000 9 C 0.002390 0.000984 0.004640 0.003494 -0.000275 -0.000004 10 C -0.000127 0.000011 -0.000171 0.000392 -0.002473 -0.000274 11 O 0.000001 -0.000000 0.000000 -0.000019 -0.002732 -0.000030 12 H -0.003862 -0.000137 0.000017 0.000000 0.000000 -0.000000 13 H 0.540272 -0.004720 -0.000137 -0.000000 0.000000 0.000000 14 H -0.004720 0.540272 -0.003862 0.000001 0.000000 0.000000 15 H -0.000137 -0.003862 0.540050 0.004002 0.000000 0.000000 16 O -0.000000 0.000001 0.004002 8.074186 -0.002731 -0.000373 17 C 0.000000 0.000000 0.000000 -0.002731 4.696671 0.544025 18 C 0.000000 0.000000 0.000000 -0.000373 0.544025 4.982246 19 C 0.000000 -0.000000 -0.000000 0.000060 -0.023292 0.517512 20 C -0.000000 -0.000000 -0.000000 0.000001 -0.035395 -0.036384 21 C -0.000000 0.000000 0.000000 -0.000000 -0.023293 -0.045798 22 C 0.000000 0.000000 -0.000000 -0.000030 0.544014 -0.047557 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.043819 0.005764 24 H 0.000000 -0.000000 0.000000 -0.000000 0.003769 0.000716 25 H 0.000000 0.000000 -0.000000 0.000000 0.000598 0.004572 26 H -0.000000 0.000000 0.000000 -0.000002 0.003769 -0.038529 27 H 0.000000 -0.000000 -0.000000 0.005728 -0.043818 0.354529 28 H 0.000000 -0.000000 -0.000001 0.007260 -0.032454 -0.004753 29 H -0.000000 0.000000 -0.000000 0.000196 -0.032454 0.003984 19 20 21 22 23 24 1 C 0.006198 0.000344 0.006199 -0.051094 -0.008563 -0.000172 2 N -0.000065 0.000011 -0.000065 -0.003701 -0.000776 0.000002 3 C 0.000004 -0.000001 -0.000001 -0.000274 0.000001 -0.000000 4 C 0.000002 0.000000 -0.000001 -0.000004 -0.000004 0.000000 5 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 -0.000001 -0.000001 -0.000000 9 C -0.000001 0.000000 0.000002 -0.000018 0.000094 -0.000000 10 C -0.000001 -0.000001 0.000004 0.002845 0.001082 0.000001 11 O -0.000000 0.000001 0.000061 -0.000374 0.005732 -0.000002 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 O 0.000060 0.000001 -0.000000 -0.000030 -0.000000 -0.000000 17 C -0.023292 -0.035395 -0.023293 0.544014 -0.043819 0.003769 18 C 0.517512 -0.036384 -0.045798 -0.047557 0.005764 0.000716 19 C 4.893057 0.544180 -0.027910 -0.045798 0.000243 0.004493 20 C 0.544180 4.873176 0.544170 -0.036384 0.004686 -0.041944 21 C -0.027910 0.544170 4.893059 0.517521 -0.042268 0.360411 22 C -0.045798 -0.036384 0.517521 4.982250 0.354527 -0.038529 23 H 0.000243 0.004686 -0.042268 0.354527 0.574037 -0.005256 24 H 0.004493 -0.041944 0.360411 -0.038529 -0.005256 0.573121 25 H -0.042004 0.362826 -0.042004 0.004572 -0.000159 -0.005236 26 H 0.360411 -0.041944 0.004493 0.000716 0.000015 -0.000171 27 H -0.042269 0.004686 0.000243 0.005764 -0.000157 0.000015 28 H 0.000109 0.000006 -0.000181 0.003985 0.000059 0.000003 29 H -0.000181 0.000006 0.000109 -0.004753 0.004849 -0.000005 25 26 27 28 29 1 C 0.000007 -0.000172 -0.008563 0.364327 0.364328 2 N -0.000000 0.000002 -0.000775 -0.040238 -0.040239 3 C -0.000000 0.000001 0.001081 -0.001691 0.003832 4 C 0.000000 -0.000000 0.000094 0.000622 -0.000229 5 C 0.000000 -0.000000 -0.000001 -0.000004 0.000003 6 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 8 C 0.000000 -0.000000 0.000000 0.000003 -0.000004 9 C 0.000000 0.000000 -0.000004 -0.000229 0.000622 10 C -0.000000 -0.000000 0.000001 0.003831 -0.001691 11 O 0.000000 -0.000000 -0.000000 0.000196 0.007261 12 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 16 O 0.000000 -0.000002 0.005728 0.007260 0.000196 17 C 0.000598 0.003769 -0.043818 -0.032454 -0.032454 18 C 0.004572 -0.038529 0.354529 -0.004753 0.003984 19 C -0.042004 0.360411 -0.042269 0.000109 -0.000181 20 C 0.362826 -0.041944 0.004686 0.000006 0.000006 21 C -0.042004 0.004493 0.000243 -0.000181 0.000109 22 C 0.004572 0.000716 0.005764 0.003985 -0.004753 23 H -0.000159 0.000015 -0.000157 0.000059 0.004849 24 H -0.005236 -0.000171 0.000015 0.000003 -0.000005 25 H 0.573893 -0.005236 -0.000159 -0.000000 -0.000000 26 H -0.005236 0.573121 -0.005255 -0.000005 0.000003 27 H -0.000159 -0.005255 0.574040 0.004850 0.000059 28 H -0.000000 -0.000005 0.004850 0.531541 -0.026336 29 H -0.000000 0.000003 0.000059 -0.026336 0.531541 Mulliken charges: 1 1 C -0.248211 2 N -0.517454 3 C 0.590602 4 C 0.051791 5 C -0.188008 6 C -0.135224 7 C -0.135226 8 C -0.188000 9 C 0.051797 10 C 0.590597 11 O -0.519283 12 H 0.174547 13 H 0.170401 14 H 0.170401 15 H 0.174547 16 O -0.519291 17 C 0.158990 18 C -0.187680 19 C -0.144751 20 C -0.142041 21 C -0.144752 22 C -0.187677 23 H 0.149913 24 H 0.148786 25 H 0.148330 26 H 0.148785 27 H 0.149912 28 H 0.189099 29 H 0.189100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129988 2 N -0.517454 3 C 0.590602 4 C 0.051791 5 C -0.013461 6 C 0.035178 7 C 0.035175 8 C -0.013453 9 C 0.051797 10 C 0.590597 11 O -0.519283 16 O -0.519291 17 C 0.158990 18 C -0.037768 19 C 0.004034 20 C 0.006288 21 C 0.004034 22 C -0.037764 Electronic spatial extent (au): = 4852.9011 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8256 Y= -0.0002 Z= -1.5477 Tot= 3.2217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8226 YY= -107.0832 ZZ= -99.0439 XY= 0.0006 XZ= 3.0284 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4940 YY= -12.7666 ZZ= -4.7274 XY= 0.0006 XZ= 3.0284 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.1111 YYY= -0.0027 ZZZ= 15.2045 XYY= -1.5259 XXY= 0.0010 XXZ= -54.2077 XZZ= 5.0725 YZZ= 0.0008 YYZ= -17.3084 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4497.2123 YYYY= -1084.2325 ZZZZ= -534.0093 XXXY= 0.0167 XXXZ= 17.8642 YYYX= 0.0037 YYYZ= 0.0010 ZZZX= -6.1800 ZZZY= 0.0006 XXYY= -876.2718 XXZZ= -871.4611 YYZZ= -266.3965 XXYZ= 0.0002 YYXZ= 10.3507 ZZXY= -0.0037 N-N= 1.196052433454D+03 E-N=-4.213450144666D+03 KE= 7.760771129558D+02 B after Tr= -0.898730 -0.336107 0.173159 Rot= 0.988616 0.039851 -0.062462 0.130954 Ang= 17.31 deg. Final structure in terms of initial Z-matrix: C N,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 C,4,B8,5,A7,6,D6,0 C,9,B9,4,A8,5,D7,0 O,10,B10,9,A9,4,D8,0 H,8,B11,9,A10,4,D9,0 H,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 O,3,B15,4,A14,5,D13,0 C,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,22,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.46489689 B2=1.40182114 B3=1.49123143 B4=1.38687654 B5=1.40246753 B6=1.40045278 B7=1.40246682 B8=1.3978341 B9=1.49121501 B10=1.21878048 B11=1.0854192 B12=1.08577285 B13=1.08577293 B14=1.08541945 B15=1.21878509 B16=1.51771368 B17=1.4010723 B18=1.39628271 B19=1.39723909 B20=1.39724946 B21=1.39627185 B22=1.08684515 B23=1.08670789 B24=1.08664568 B25=1.08670767 B26=1.08684617 B27=1.0924525 B28=1.09245207 A1=123.96868905 A2=105.85350103 A3=130.3482006 A4=117.37995706 A5=121.08384506 A6=121.08368964 A7=121.53620383 A8=108.1159832 A9=129.11491812 A10=121.26211341 A11=119.38923859 A12=119.38926298 A13=121.35783127 A14=129.11348321 A15=113.36867539 A16=120.4538465 A17=120.48752754 A18=120.08459451 A19=119.76346326 A20=120.08440349 A21=120.10597326 A22=120.11180168 A23=120.11838507 A24=119.80300439 A25=119.4067711 A26=106.64814635 A27=106.6481712 D1=179.75781304 D2=179.74803335 D3=-179.88127012 D4=0.05533885 D5=-0.00020234 D6=-0.05540987 D7=-179.8609951 D8=179.7402466 D9=-179.94453325 D10=179.98815944 D11=-179.98853316 D12=-179.94490819 D13=0.10542574 D14=-89.77277704 D15=89.74722582 D16=-179.60211738 D17=0.02413102 D18=0.06177296 D19=-0.06194426 D20=179.7437252 D21=-179.86193535 D22=-179.79530598 D23=-179.77619884 D24=179.66062496 D25=32.3185893 D26=148.13672032 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C15H11N1O2\BESSELMAN\14-Mar- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide ) Geom=Connectivity\\C15H11O2N N-benzyl phthalimide\\0,1\C,0.332329393 9,0.1699841437,0.0808897936\N,0.1719565377,0.0849979758,1.5344993638\C ,1.0387807368,0.6905026524,2.4548701574\C,0.5003052341,0.3536822322,3. 804080046\C,0.9664868217,0.6894186535,5.06637253\C,0.2390631876,0.2182 255567,6.1689817511\C,-0.9115043583,-0.5613244549,5.9964590432\C,-1.37 38465182,-0.8962344639,4.7154484278\C,-0.648113083,-0.4244067074,3.631 8791572\C,-0.8715334276,-0.6037749957,2.1684473811\O,-1.7553986055,-1. 2164253452,1.5949774643\H,-2.2645108497,-1.5008593089,4.5765934999\H,- 1.4535486304,-0.9117525472,6.8695517256\H,0.5725339017,0.4609931,7.173 3542235\H,1.8592937609,1.293156767,5.19494718\O,2.0245534515,1.3445476 199,2.161758536\C,-0.3812501316,1.3595166203,-0.534960473\C,0.27542847 19,2.5898313318,-0.6695060614\C,-0.3830852901,3.6869176991,-1.22840366 5\C,-1.7068524707,3.564660317,-1.6584858327\C,-2.3690465669,2.34144639 3,-1.5259990831\C,-1.7091851021,1.2452833228,-0.9669065613\H,-2.225268 6065,0.2947927438,-0.8598651507\H,-3.3978927895,2.2394136311,-1.860661 3015\H,-2.218787485,4.4171881239,-2.0965699629\H,0.1380769806,4.634988 3944,-1.3308019115\H,1.3037680221,2.6856864815,-0.331032794\H,1.406220 4844,0.2208949314,-0.1130650488\H,-0.0508335195,-0.7662559179,-0.33153 26286\\Version=ES64L-G16RevC.01\State=1-A\HF=-783.469712\RMSD=5.313e-0 9\RMSF=2.453e-06\Dipole=-0.1908661,0.0042727,1.2530618\Quadrupole=-7.5 905916,-4.0768781,11.6674697,-2.8860879,0.3622397,-5.2182341\PG=C01 [X (C15H11N1O2)]\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 7 hours 2 minutes 3.6 seconds. Elapsed time: 0 days 0 hours 35 minutes 55.2 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 19:46:38 2021. 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-13362/587632/Gau-31126.chk" ------------------------------ C15H11O2N N-benzyl phthalimide ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3323293939,0.1699841437,0.0808897936 N,0,0.1719565377,0.0849979758,1.5344993638 C,0,1.0387807368,0.6905026524,2.4548701574 C,0,0.5003052341,0.3536822322,3.804080046 C,0,0.9664868217,0.6894186535,5.06637253 C,0,0.2390631876,0.2182255567,6.1689817511 C,0,-0.9115043583,-0.5613244549,5.9964590432 C,0,-1.3738465182,-0.8962344639,4.7154484278 C,0,-0.648113083,-0.4244067074,3.6318791572 C,0,-0.8715334276,-0.6037749957,2.1684473811 O,0,-1.7553986055,-1.2164253452,1.5949774643 H,0,-2.2645108497,-1.5008593089,4.5765934999 H,0,-1.4535486304,-0.9117525472,6.8695517256 H,0,0.5725339017,0.4609931,7.1733542235 H,0,1.8592937609,1.293156767,5.19494718 O,0,2.0245534515,1.3445476199,2.161758536 C,0,-0.3812501316,1.3595166203,-0.534960473 C,0,0.2754284719,2.5898313318,-0.6695060614 C,0,-0.3830852901,3.6869176991,-1.228403665 C,0,-1.7068524707,3.564660317,-1.6584858327 C,0,-2.3690465669,2.341446393,-1.5259990831 C,0,-1.7091851021,1.2452833228,-0.9669065613 H,0,-2.2252686065,0.2947927438,-0.8598651507 H,0,-3.3978927895,2.2394136311,-1.8606613015 H,0,-2.218787485,4.4171881239,-2.0965699629 H,0,0.1380769806,4.6349883944,-1.3308019115 H,0,1.3037680221,2.6856864815,-0.331032794 H,0,1.4062204844,0.2208949314,-0.1130650488 H,0,-0.0508335195,-0.7662559179,-0.3315326286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4649 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5177 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4018 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4912 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.2188 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3869 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3978 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4025 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4005 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4025 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3869 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4912 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.2188 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4011 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.4011 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3963 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0868 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3972 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0867 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0866 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3963 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0867 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 113.3687 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 106.6481 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 106.6482 calculate D2E/DX2 analytically ! ! A4 A(17,1,28) 110.7084 calculate D2E/DX2 analytically ! ! A5 A(17,1,29) 110.7077 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 108.5233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.9687 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 123.9684 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 112.0616 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.8535 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 125.032 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 129.1135 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 130.3482 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 108.1154 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 121.5362 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.38 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 121.2622 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 121.3578 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0838 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 119.5269 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 119.3893 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.0837 calculate D2E/DX2 analytically ! ! A23 A(6,7,13) 119.3892 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 119.5271 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 117.3799 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 121.358 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 121.2621 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.5363 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 108.116 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 130.3475 calculate D2E/DX2 analytically ! ! A31 A(2,10,9) 105.8533 calculate D2E/DX2 analytically ! ! A32 A(2,10,11) 125.0308 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 129.1149 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 120.4538 calculate D2E/DX2 analytically ! ! A35 A(1,17,22) 120.452 calculate D2E/DX2 analytically ! ! A36 A(18,17,22) 119.0922 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.4875 calculate D2E/DX2 analytically ! ! A38 A(17,18,27) 119.4068 calculate D2E/DX2 analytically ! ! A39 A(19,18,27) 120.1053 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.0846 calculate D2E/DX2 analytically ! ! A41 A(18,19,26) 119.803 calculate D2E/DX2 analytically ! ! A42 A(20,19,26) 120.1121 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 119.7635 calculate D2E/DX2 analytically ! ! A44 A(19,20,25) 120.1184 calculate D2E/DX2 analytically ! ! A45 A(21,20,25) 120.118 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 120.0844 calculate D2E/DX2 analytically ! ! A47 A(20,21,24) 120.1118 calculate D2E/DX2 analytically ! ! A48 A(22,21,24) 119.8035 calculate D2E/DX2 analytically ! ! A49 A(17,22,21) 120.4877 calculate D2E/DX2 analytically ! ! A50 A(17,22,23) 119.4059 calculate D2E/DX2 analytically ! ! A51 A(21,22,23) 120.106 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -89.7728 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,10) 89.7737 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) 32.3186 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,10) -148.1349 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 148.1367 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,10) -32.3168 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) 89.7472 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,22) -89.7394 calculate D2E/DX2 analytically ! ! D9 D(28,1,17,18) -30.0542 calculate D2E/DX2 analytically ! ! D10 D(28,1,17,22) 150.4592 calculate D2E/DX2 analytically ! ! D11 D(29,1,17,18) -150.4518 calculate D2E/DX2 analytically ! ! D12 D(29,1,17,22) 30.0616 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 179.7578 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,16) -0.5808 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) 0.1637 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,16) 179.825 calculate D2E/DX2 analytically ! ! D17 D(1,2,10,9) -179.7582 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) 0.5797 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,9) -0.164 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,11) -179.8261 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 179.748 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,9) -0.0958 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 0.1054 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,9) -179.7384 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -179.8813 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,15) 0.119 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) -0.0554 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,15) 179.9448 calculate D2E/DX2 analytically ! ! D29 D(3,4,9,8) 179.8602 calculate D2E/DX2 analytically ! ! D30 D(3,4,9,10) -0.0006 calculate D2E/DX2 analytically ! ! D31 D(5,4,9,8) -0.0002 calculate D2E/DX2 analytically ! ! D32 D(5,4,9,10) -179.861 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 0.0553 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,14) -179.9563 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,7) -179.9449 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,14) 0.0434 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -0.0002 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,13) 179.9882 calculate D2E/DX2 analytically ! ! D39 D(14,6,7,8) -179.9885 calculate D2E/DX2 analytically ! ! D40 D(14,6,7,13) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -0.0551 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,12) 179.945 calculate D2E/DX2 analytically ! ! D43 D(13,7,8,9) 179.9565 calculate D2E/DX2 analytically ! ! D44 D(13,7,8,12) -0.0434 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,4) 0.0556 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,10) 179.882 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,4) -179.9445 calculate D2E/DX2 analytically ! ! D48 D(12,8,9,10) -0.1181 calculate D2E/DX2 analytically ! ! D49 D(4,9,10,2) 0.0968 calculate D2E/DX2 analytically ! ! D50 D(4,9,10,11) 179.7402 calculate D2E/DX2 analytically ! ! D51 D(8,9,10,2) -179.7475 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) -0.1041 calculate D2E/DX2 analytically ! ! D53 D(1,17,18,19) -179.6021 calculate D2E/DX2 analytically ! ! D54 D(1,17,18,27) 0.1671 calculate D2E/DX2 analytically ! ! D55 D(22,17,18,19) -0.1086 calculate D2E/DX2 analytically ! ! D56 D(22,17,18,27) 179.6606 calculate D2E/DX2 analytically ! ! D57 D(1,17,22,21) 179.602 calculate D2E/DX2 analytically ! ! D58 D(1,17,22,23) -0.1672 calculate D2E/DX2 analytically ! ! D59 D(18,17,22,21) 0.1084 calculate D2E/DX2 analytically ! ! D60 D(18,17,22,23) -179.6607 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,20) 0.0241 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,26) -179.7762 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,20) -179.7435 calculate D2E/DX2 analytically ! ! D64 D(27,18,19,26) 0.4562 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 0.0618 calculate D2E/DX2 analytically ! ! D66 D(18,19,20,25) -179.7953 calculate D2E/DX2 analytically ! ! D67 D(26,19,20,21) 179.8615 calculate D2E/DX2 analytically ! ! D68 D(26,19,20,25) 0.0044 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,22) -0.0619 calculate D2E/DX2 analytically ! ! D70 D(19,20,21,24) -179.8619 calculate D2E/DX2 analytically ! ! D71 D(25,20,21,22) 179.7951 calculate D2E/DX2 analytically ! ! D72 D(25,20,21,24) -0.0049 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,17) -0.0238 calculate D2E/DX2 analytically ! ! D74 D(20,21,22,23) 179.7437 calculate D2E/DX2 analytically ! ! D75 D(24,21,22,17) 179.7768 calculate D2E/DX2 analytically ! ! D76 D(24,21,22,23) -0.4557 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 0.332329 0.169984 0.080890 2 7 0 0.171957 0.084998 1.534499 3 6 0 1.038781 0.690503 2.454870 4 6 0 0.500305 0.353682 3.804080 5 6 0 0.966487 0.689419 5.066373 6 6 0 0.239063 0.218226 6.168982 7 6 0 -0.911504 -0.561324 5.996459 8 6 0 -1.373847 -0.896234 4.715448 9 6 0 -0.648113 -0.424407 3.631879 10 6 0 -0.871533 -0.603775 2.168447 11 8 0 -1.755399 -1.216425 1.594977 12 1 0 -2.264511 -1.500859 4.576593 13 1 0 -1.453549 -0.911753 6.869552 14 1 0 0.572534 0.460993 7.173354 15 1 0 1.859294 1.293157 5.194947 16 8 0 2.024553 1.344548 2.161759 17 6 0 -0.381250 1.359517 -0.534960 18 6 0 0.275428 2.589831 -0.669506 19 6 0 -0.383085 3.686918 -1.228404 20 6 0 -1.706852 3.564660 -1.658486 21 6 0 -2.369047 2.341446 -1.525999 22 6 0 -1.709185 1.245283 -0.966907 23 1 0 -2.225269 0.294793 -0.859865 24 1 0 -3.397893 2.239414 -1.860661 25 1 0 -2.218787 4.417188 -2.096570 26 1 0 0.138077 4.634988 -1.330802 27 1 0 1.303768 2.685686 -0.331033 28 1 0 1.406220 0.220895 -0.113065 29 1 0 -0.050834 -0.766256 -0.331533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464897 0.000000 3 C 2.530967 1.401821 0.000000 4 C 3.731502 2.308896 1.491231 0.000000 5 C 5.052426 3.670249 2.612503 1.386877 0.000000 6 C 6.088997 4.636883 3.828475 2.383140 1.402468 7 C 6.088998 4.636885 4.232438 2.763507 2.440547 8 C 5.052424 3.670254 3.667250 2.430088 2.848614 9 C 3.731500 2.308898 2.339655 1.397834 2.430085 10 C 2.530985 1.401845 2.325187 2.339650 3.667239 11 O 2.928003 2.326383 3.490448 3.526127 4.805360 12 H 5.454049 4.207809 4.496166 3.417647 3.934024 13 H 7.102496 5.665559 5.316798 3.849154 3.416398 14 H 7.102495 5.665555 4.747015 3.371756 2.155632 15 H 5.454055 4.207806 2.923090 2.159623 1.085419 16 O 2.928009 2.326378 1.218785 2.449973 3.159981 17 C 1.517714 2.492609 3.376856 4.540497 5.800031 18 C 2.534165 3.338044 3.735222 5.006386 6.081894 19 C 3.820326 4.573350 4.956482 6.100552 7.101447 20 C 4.325219 5.082630 5.720051 6.709810 7.787007 21 C 3.820310 4.573282 5.494199 6.371352 7.570624 22 C 2.534152 3.337962 4.423534 5.332834 6.623342 23 H 2.727985 3.394655 4.668841 5.402278 6.742650 24 H 4.686866 5.377030 6.380204 7.130303 8.332712 25 H 5.411864 6.137442 6.724250 7.663107 8.680437 26 H 4.686883 5.377129 5.540898 6.695357 7.561589 27 H 2.728027 3.394818 3.436893 4.814868 5.764619 28 H 1.092452 2.063091 2.636254 4.022728 5.219143 29 H 1.092452 2.063091 3.327679 4.319874 5.682544 6 7 8 9 10 6 C 0.000000 7 C 1.400453 0.000000 8 C 2.440545 1.402467 0.000000 9 C 2.763503 2.383141 1.386879 0.000000 10 C 4.232421 3.828456 2.612483 1.491215 0.000000 11 O 5.192072 4.529278 3.159975 2.449968 1.218780 12 H 3.429116 2.174712 1.085419 2.159624 2.923066 13 H 2.152344 1.085773 2.155633 3.371759 4.746996 14 H 1.085773 2.152344 3.416396 3.849150 5.316780 15 H 2.174711 3.429117 3.934025 3.417645 4.496162 16 O 4.529284 5.192082 4.805368 3.526131 3.490462 17 C 6.828629 6.828634 5.800039 4.540501 3.376878 18 C 7.238146 7.468178 6.623481 5.332961 4.423644 19 C 8.193913 8.397942 7.570751 6.371466 5.494290 20 C 8.732380 8.732383 7.787009 6.709810 5.720055 21 C 8.397799 8.193771 7.101314 6.100431 4.956391 22 C 7.468027 7.237996 6.081752 5.006253 3.735120 23 H 7.448724 7.033356 5.764338 4.814606 3.436670 24 H 9.043662 8.704057 7.561367 6.695165 5.540752 25 H 9.591228 9.591230 8.680437 7.663106 6.724250 26 H 8.704295 9.043895 8.332916 7.130482 6.380337 27 H 7.033644 7.449004 6.742904 5.402517 4.669036 28 H 6.389552 6.581033 5.682543 4.319874 3.327693 29 H 6.581028 6.389541 5.219126 4.022715 2.636257 11 12 13 14 15 11 O 0.000000 12 H 3.038113 0.000000 13 H 5.291982 2.502472 0.000000 14 H 6.273061 4.317506 2.466118 0.000000 15 H 5.685401 5.019427 4.317505 2.502467 0.000000 16 O 4.600854 5.685406 6.273070 5.291986 3.038122 17 C 3.613917 6.152756 7.818906 7.818898 6.152746 18 C 4.872344 7.120857 8.490456 8.132077 6.211425 19 C 5.822156 8.009418 9.373929 9.050378 7.212336 20 C 5.783266 8.052744 9.634825 9.634820 8.052743 21 C 4.772369 7.212203 9.050233 9.373780 8.009300 22 C 3.553223 6.211286 8.131927 8.490300 7.120729 23 H 2.920755 5.725468 7.860992 8.508110 7.371644 24 H 5.155778 7.530767 9.482982 10.026989 8.849578 25 H 6.751285 8.919444 10.458228 10.458224 8.919447 26 H 6.810615 8.849767 10.027233 9.483231 7.530991 27 H 5.319257 7.371877 8.508395 7.861284 5.725749 28 H 3.870289 6.199323 7.630079 7.337887 5.434153 29 H 2.611443 5.434125 7.337874 7.630076 6.199334 16 17 18 19 20 16 O 0.000000 17 C 3.613919 0.000000 18 C 3.553341 1.401072 0.000000 19 C 4.772486 2.428510 1.396283 0.000000 20 C 5.783300 2.807524 2.420291 1.397239 0.000000 21 C 5.822120 2.428514 2.790793 2.417209 1.397249 22 C 4.872289 1.401085 2.415564 2.790788 2.420289 23 H 5.319134 2.153974 3.399548 3.877624 3.405669 24 H 6.810548 3.410548 3.877490 3.403540 2.157955 25 H 6.751328 3.894165 3.405416 2.157964 1.086646 26 H 5.155945 3.410539 2.153798 1.086708 2.157949 27 H 2.920992 2.153973 1.086846 2.157131 3.405666 28 H 2.611466 2.160904 2.683315 4.056958 4.822895 29 H 3.870300 2.160895 3.388804 4.554725 4.822866 21 22 23 24 25 21 C 0.000000 22 C 1.396272 0.000000 23 H 2.157127 1.086845 0.000000 24 H 1.086708 2.153793 2.481570 0.000000 25 H 2.157970 3.405410 4.303908 2.487699 0.000000 26 H 3.403543 3.877486 4.964321 4.303790 2.487699 27 H 3.877630 3.399556 4.295362 4.964326 4.303907 28 H 4.554752 3.388830 3.708218 5.496182 5.889300 29 H 4.056929 2.683304 2.476515 4.751325 5.889268 26 27 28 29 26 H 0.000000 27 H 2.481562 0.000000 28 H 4.751346 2.476531 0.000000 29 H 5.496150 3.708214 1.773472 0.000000 Stoichiometry C15H11NO2 Framework group C1[X(C15H11NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210556 0.000046 1.541820 2 7 0 -0.122737 0.000038 0.934983 3 6 0 -0.833712 1.162614 0.606298 4 6 0 -2.121940 0.698927 0.015340 5 6 0 -3.197524 1.424302 -0.474942 6 6 0 -4.289942 0.700206 -0.974167 7 6 0 -4.289950 -0.700246 -0.974113 8 6 0 -3.197538 -1.424313 -0.474837 9 6 0 -2.121946 -0.698907 0.015390 10 6 0 -0.833733 -1.162572 0.606359 11 8 0 -0.438548 -2.300396 0.792404 12 1 0 -3.193188 -2.509719 -0.471826 13 1 0 -5.150474 -1.233089 -1.367152 14 1 0 -5.150459 1.233029 -1.367248 15 1 0 -3.193168 2.509708 -0.472016 16 8 0 -0.438547 2.300459 0.792288 17 6 0 2.335613 0.000022 0.523144 18 6 0 2.858445 1.207777 0.042540 19 6 0 3.887858 1.208554 -0.900813 20 6 0 4.405125 -0.000068 -1.374042 21 6 0 3.887705 -1.208655 -0.900861 22 6 0 2.858303 -1.207787 0.042487 23 1 0 2.452728 -2.147664 0.407688 24 1 0 4.287314 -2.151962 -1.263379 25 1 0 5.208522 -0.000106 -2.105719 26 1 0 4.287584 2.151829 -1.263283 27 1 0 2.452993 2.147698 0.407768 28 1 0 1.265073 0.886790 2.177559 29 1 0 1.265074 -0.886681 2.177583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9272537 0.2512207 0.2269768 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1196.0524334540 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 3.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-13362/587632/Gau-31126.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. Inv3: Mode=1 IEnd= 15952908. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2285 413. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1767 229. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -783.469711980 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 292 NBasis= 292 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 292 NOA= 62 NOB= 62 NVA= 230 NVB= 230 **** Warning!!: The largest alpha MO coefficient is 0.10240350D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.58D-14 1.11D-09 XBig12= 2.71D+02 9.38D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.58D-14 1.11D-09 XBig12= 5.60D+01 1.87D+00. 87 vectors produced by pass 2 Test12= 1.58D-14 1.11D-09 XBig12= 4.69D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 1.58D-14 1.11D-09 XBig12= 1.73D-03 6.26D-03. 87 vectors produced by pass 4 Test12= 1.58D-14 1.11D-09 XBig12= 2.28D-06 1.81D-04. 76 vectors produced by pass 5 Test12= 1.58D-14 1.11D-09 XBig12= 2.43D-09 7.92D-06. 16 vectors produced by pass 6 Test12= 1.58D-14 1.11D-09 XBig12= 2.12D-12 1.55D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 1.11D-09 XBig12= 1.82D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 530 with 90 vectors. Isotropic polarizability for W= 0.000000 207.73 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15456 -19.15456 -14.39034 -10.31762 -10.31760 Alpha occ. eigenvalues -- -10.23544 -10.21798 -10.21746 -10.21639 -10.21636 Alpha occ. eigenvalues -- -10.21319 -10.21266 -10.20177 -10.19295 -10.19263 Alpha occ. eigenvalues -- -10.19229 -10.19196 -10.19190 -1.07549 -1.05666 Alpha occ. eigenvalues -- -0.96595 -0.88215 -0.85719 -0.80532 -0.77308 Alpha occ. eigenvalues -- -0.76119 -0.74617 -0.70520 -0.67438 -0.63679 Alpha occ. eigenvalues -- -0.61748 -0.60422 -0.59252 -0.56602 -0.52086 Alpha occ. eigenvalues -- -0.51954 -0.50038 -0.48752 -0.47977 -0.46345 Alpha occ. eigenvalues -- -0.45477 -0.45457 -0.45183 -0.44288 -0.43675 Alpha occ. eigenvalues -- -0.42098 -0.41649 -0.40422 -0.39483 -0.38125 Alpha occ. eigenvalues -- -0.37684 -0.37254 -0.36492 -0.35154 -0.34150 Alpha occ. eigenvalues -- -0.29891 -0.28796 -0.27511 -0.27490 -0.26653 Alpha occ. eigenvalues -- -0.25384 -0.25009 Alpha virt. eigenvalues -- -0.08416 -0.03819 -0.00893 -0.00507 0.03002 Alpha virt. eigenvalues -- 0.06957 0.09631 0.10216 0.12844 0.12922 Alpha virt. eigenvalues -- 0.14130 0.14133 0.15879 0.16585 0.16856 Alpha virt. eigenvalues -- 0.16983 0.17398 0.18971 0.19089 0.20131 Alpha virt. eigenvalues -- 0.22881 0.22903 0.24056 0.24658 0.25338 Alpha virt. eigenvalues -- 0.30274 0.30432 0.31118 0.31586 0.32578 Alpha virt. eigenvalues -- 0.32805 0.34006 0.35619 0.38512 0.40893 Alpha virt. eigenvalues -- 0.46537 0.46704 0.48123 0.50722 0.50849 Alpha virt. eigenvalues -- 0.51083 0.53228 0.53472 0.53673 0.54428 Alpha virt. eigenvalues -- 0.54865 0.55222 0.55922 0.56409 0.57136 Alpha virt. eigenvalues -- 0.57421 0.59277 0.59583 0.59664 0.59889 Alpha virt. eigenvalues -- 0.60831 0.60992 0.61409 0.62052 0.64048 Alpha virt. eigenvalues -- 0.64153 0.66057 0.66144 0.67797 0.68184 Alpha virt. eigenvalues -- 0.68789 0.71985 0.72662 0.73030 0.74872 Alpha virt. eigenvalues -- 0.76806 0.80086 0.81383 0.81705 0.82142 Alpha virt. eigenvalues -- 0.82482 0.83014 0.83802 0.84602 0.86098 Alpha virt. eigenvalues -- 0.87111 0.87649 0.87703 0.88606 0.89544 Alpha virt. eigenvalues -- 0.92571 0.93077 0.93153 0.94430 0.96307 Alpha virt. eigenvalues -- 0.97192 0.97636 0.98132 1.01778 1.02137 Alpha virt. eigenvalues -- 1.03597 1.05534 1.08345 1.08653 1.11333 Alpha virt. eigenvalues -- 1.11797 1.13108 1.15029 1.16966 1.17522 Alpha virt. eigenvalues -- 1.18347 1.18473 1.22444 1.24331 1.25573 Alpha virt. eigenvalues -- 1.29420 1.31042 1.32230 1.34139 1.36978 Alpha virt. eigenvalues -- 1.38255 1.39665 1.40513 1.41919 1.42847 Alpha virt. eigenvalues -- 1.43030 1.45250 1.46028 1.47397 1.47803 Alpha virt. eigenvalues -- 1.47916 1.49298 1.50263 1.52437 1.54557 Alpha virt. eigenvalues -- 1.57385 1.62153 1.68456 1.73436 1.73960 Alpha virt. eigenvalues -- 1.74808 1.75156 1.76218 1.79277 1.79361 Alpha virt. eigenvalues -- 1.79913 1.82382 1.83961 1.85262 1.85400 Alpha virt. eigenvalues -- 1.87791 1.88410 1.89358 1.90228 1.91872 Alpha virt. eigenvalues -- 1.93619 1.97269 1.97466 1.98456 1.99514 Alpha virt. eigenvalues -- 2.01931 2.02298 2.04806 2.06011 2.08652 Alpha virt. eigenvalues -- 2.10150 2.10568 2.12583 2.14088 2.14258 Alpha virt. eigenvalues -- 2.15004 2.15485 2.20787 2.21051 2.22906 Alpha virt. eigenvalues -- 2.24634 2.27258 2.27471 2.27684 2.29550 Alpha virt. eigenvalues -- 2.29851 2.34153 2.36549 2.36795 2.39612 Alpha virt. eigenvalues -- 2.41137 2.47984 2.48720 2.51436 2.55556 Alpha virt. eigenvalues -- 2.56758 2.58145 2.58205 2.62500 2.63586 Alpha virt. eigenvalues -- 2.65992 2.69031 2.70366 2.70778 2.71524 Alpha virt. eigenvalues -- 2.73624 2.73779 2.74247 2.74812 2.77662 Alpha virt. eigenvalues -- 2.81491 2.86562 2.87717 2.93817 2.97321 Alpha virt. eigenvalues -- 3.03953 3.04656 3.08343 3.18485 3.26172 Alpha virt. eigenvalues -- 3.40336 3.44900 3.99813 4.03752 4.06432 Alpha virt. eigenvalues -- 4.08739 4.09091 4.11369 4.13285 4.15056 Alpha virt. eigenvalues -- 4.27014 4.32721 4.33780 4.34126 4.39952 Alpha virt. eigenvalues -- 4.42898 4.67369 4.70010 4.71788 4.89140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076399 0.216941 -0.018785 0.005959 -0.000118 0.000002 2 N 0.216941 7.387058 0.211035 -0.096945 0.008016 -0.000133 3 C -0.018785 0.211035 4.489168 0.278054 -0.072763 0.006783 4 C 0.005959 -0.096945 0.278054 5.023790 0.493089 -0.009721 5 C -0.000118 0.008016 -0.072763 0.493089 5.075646 0.479918 6 C 0.000002 -0.000133 0.006783 -0.009721 0.479918 4.900177 7 C 0.000002 -0.000133 -0.000391 -0.038535 -0.023883 0.527992 8 C -0.000118 0.008016 0.011400 -0.056804 -0.055994 -0.023884 9 C 0.005959 -0.096943 -0.010539 0.462982 -0.056805 -0.038534 10 C -0.018784 0.211032 -0.070914 -0.010539 0.011401 -0.000391 11 O 0.005519 -0.093550 0.000392 0.003494 -0.000071 -0.000001 12 H -0.000003 0.000251 -0.000171 0.004640 0.000396 0.003888 13 H -0.000000 0.000001 0.000011 0.000984 0.003913 -0.036946 14 H -0.000000 0.000001 -0.000127 0.002390 -0.037483 0.365302 15 H -0.000003 0.000251 -0.004513 -0.039615 0.359925 -0.039413 16 O 0.005519 -0.093549 0.587433 -0.075205 0.002815 0.000185 17 C 0.347976 -0.054348 -0.002472 -0.000275 0.000008 -0.000000 18 C -0.051093 -0.003702 0.002845 -0.000018 -0.000001 -0.000000 19 C 0.006198 -0.000065 0.000004 0.000002 0.000000 -0.000000 20 C 0.000344 0.000011 -0.000001 0.000000 -0.000000 0.000000 21 C 0.006199 -0.000065 -0.000001 -0.000001 -0.000000 0.000000 22 C -0.051094 -0.003701 -0.000274 -0.000004 0.000000 0.000000 23 H -0.008563 -0.000776 0.000001 -0.000004 0.000000 0.000000 24 H -0.000172 0.000002 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000007 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H -0.000172 0.000002 0.000001 -0.000000 -0.000000 0.000000 27 H -0.008563 -0.000775 0.001081 0.000094 -0.000001 -0.000000 28 H 0.364327 -0.040238 -0.001691 0.000622 -0.000004 -0.000000 29 H 0.364328 -0.040239 0.003832 -0.000229 0.000003 -0.000000 7 8 9 10 11 12 1 C 0.000002 -0.000118 0.005959 -0.018784 0.005519 -0.000003 2 N -0.000133 0.008016 -0.096943 0.211032 -0.093550 0.000251 3 C -0.000391 0.011400 -0.010539 -0.070914 0.000392 -0.000171 4 C -0.038535 -0.056804 0.462982 -0.010539 0.003494 0.004640 5 C -0.023883 -0.055994 -0.056805 0.011401 -0.000071 0.000396 6 C 0.527992 -0.023884 -0.038534 -0.000391 -0.000001 0.003888 7 C 4.900178 0.479919 -0.009721 0.006783 0.000185 -0.039413 8 C 0.479919 5.075643 0.493086 -0.072766 0.002815 0.359926 9 C -0.009721 0.493086 5.023782 0.278056 -0.075202 -0.039616 10 C 0.006783 -0.072766 0.278056 4.489180 0.587429 -0.004513 11 O 0.000185 0.002815 -0.075202 0.587429 8.074177 0.004002 12 H -0.039413 0.359926 -0.039616 -0.004513 0.004002 0.540050 13 H 0.365302 -0.037483 0.002390 -0.000127 0.000001 -0.003862 14 H -0.036946 0.003913 0.000984 0.000011 -0.000000 -0.000137 15 H 0.003888 0.000396 0.004640 -0.000171 0.000000 0.000017 16 O -0.000001 -0.000071 0.003494 0.000392 -0.000019 0.000000 17 C -0.000000 0.000008 -0.000275 -0.002473 -0.002732 0.000000 18 C 0.000000 0.000000 -0.000004 -0.000274 -0.000030 -0.000000 19 C 0.000000 -0.000000 -0.000001 -0.000001 -0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 -0.000001 0.000001 -0.000000 21 C -0.000000 0.000000 0.000002 0.000004 0.000061 -0.000000 22 C -0.000000 -0.000001 -0.000018 0.002845 -0.000374 0.000000 23 H -0.000000 -0.000001 0.000094 0.001082 0.005732 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000001 -0.000002 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 -0.000004 0.000001 -0.000000 -0.000000 28 H -0.000000 0.000003 -0.000229 0.003831 0.000196 -0.000000 29 H -0.000000 -0.000004 0.000622 -0.001691 0.007261 -0.000001 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000003 0.005519 0.347976 -0.051093 2 N 0.000001 0.000001 0.000251 -0.093549 -0.054348 -0.003702 3 C 0.000011 -0.000127 -0.004513 0.587433 -0.002472 0.002845 4 C 0.000984 0.002390 -0.039615 -0.075205 -0.000275 -0.000018 5 C 0.003913 -0.037483 0.359925 0.002815 0.000008 -0.000001 6 C -0.036946 0.365302 -0.039413 0.000185 -0.000000 -0.000000 7 C 0.365302 -0.036946 0.003888 -0.000001 -0.000000 0.000000 8 C -0.037483 0.003913 0.000396 -0.000071 0.000008 0.000000 9 C 0.002390 0.000984 0.004640 0.003494 -0.000275 -0.000004 10 C -0.000127 0.000011 -0.000171 0.000392 -0.002473 -0.000274 11 O 0.000001 -0.000000 0.000000 -0.000019 -0.002732 -0.000030 12 H -0.003862 -0.000137 0.000017 0.000000 0.000000 -0.000000 13 H 0.540271 -0.004720 -0.000137 -0.000000 0.000000 0.000000 14 H -0.004720 0.540272 -0.003862 0.000001 0.000000 0.000000 15 H -0.000137 -0.003862 0.540050 0.004002 0.000000 0.000000 16 O -0.000000 0.000001 0.004002 8.074185 -0.002731 -0.000373 17 C 0.000000 0.000000 0.000000 -0.002731 4.696671 0.544025 18 C 0.000000 0.000000 0.000000 -0.000373 0.544025 4.982246 19 C 0.000000 -0.000000 -0.000000 0.000060 -0.023292 0.517512 20 C -0.000000 -0.000000 -0.000000 0.000001 -0.035395 -0.036384 21 C -0.000000 0.000000 0.000000 -0.000000 -0.023293 -0.045798 22 C 0.000000 0.000000 -0.000000 -0.000030 0.544014 -0.047557 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.043819 0.005764 24 H 0.000000 -0.000000 0.000000 -0.000000 0.003769 0.000716 25 H 0.000000 0.000000 -0.000000 0.000000 0.000598 0.004572 26 H -0.000000 0.000000 0.000000 -0.000002 0.003769 -0.038529 27 H 0.000000 -0.000000 -0.000000 0.005728 -0.043818 0.354529 28 H 0.000000 -0.000000 -0.000001 0.007260 -0.032454 -0.004753 29 H -0.000000 0.000000 -0.000000 0.000196 -0.032454 0.003984 19 20 21 22 23 24 1 C 0.006198 0.000344 0.006199 -0.051094 -0.008563 -0.000172 2 N -0.000065 0.000011 -0.000065 -0.003701 -0.000776 0.000002 3 C 0.000004 -0.000001 -0.000001 -0.000274 0.000001 -0.000000 4 C 0.000002 0.000000 -0.000001 -0.000004 -0.000004 0.000000 5 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 -0.000001 -0.000001 -0.000000 9 C -0.000001 0.000000 0.000002 -0.000018 0.000094 -0.000000 10 C -0.000001 -0.000001 0.000004 0.002845 0.001082 0.000001 11 O -0.000000 0.000001 0.000061 -0.000374 0.005732 -0.000002 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 O 0.000060 0.000001 -0.000000 -0.000030 -0.000000 -0.000000 17 C -0.023292 -0.035395 -0.023293 0.544014 -0.043819 0.003769 18 C 0.517512 -0.036384 -0.045798 -0.047557 0.005764 0.000716 19 C 4.893057 0.544180 -0.027910 -0.045798 0.000243 0.004493 20 C 0.544180 4.873176 0.544170 -0.036384 0.004686 -0.041944 21 C -0.027910 0.544170 4.893060 0.517521 -0.042268 0.360411 22 C -0.045798 -0.036384 0.517521 4.982250 0.354527 -0.038529 23 H 0.000243 0.004686 -0.042268 0.354527 0.574037 -0.005256 24 H 0.004493 -0.041944 0.360411 -0.038529 -0.005256 0.573120 25 H -0.042004 0.362826 -0.042004 0.004572 -0.000159 -0.005236 26 H 0.360411 -0.041944 0.004493 0.000716 0.000015 -0.000171 27 H -0.042269 0.004686 0.000243 0.005764 -0.000157 0.000015 28 H 0.000109 0.000006 -0.000181 0.003985 0.000059 0.000003 29 H -0.000181 0.000006 0.000109 -0.004753 0.004849 -0.000005 25 26 27 28 29 1 C 0.000007 -0.000172 -0.008563 0.364327 0.364328 2 N -0.000000 0.000002 -0.000775 -0.040238 -0.040239 3 C -0.000000 0.000001 0.001081 -0.001691 0.003832 4 C 0.000000 -0.000000 0.000094 0.000622 -0.000229 5 C 0.000000 -0.000000 -0.000001 -0.000004 0.000003 6 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 8 C 0.000000 -0.000000 0.000000 0.000003 -0.000004 9 C 0.000000 0.000000 -0.000004 -0.000229 0.000622 10 C -0.000000 -0.000000 0.000001 0.003831 -0.001691 11 O 0.000000 -0.000000 -0.000000 0.000196 0.007261 12 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 16 O 0.000000 -0.000002 0.005728 0.007260 0.000196 17 C 0.000598 0.003769 -0.043818 -0.032454 -0.032454 18 C 0.004572 -0.038529 0.354529 -0.004753 0.003984 19 C -0.042004 0.360411 -0.042269 0.000109 -0.000181 20 C 0.362826 -0.041944 0.004686 0.000006 0.000006 21 C -0.042004 0.004493 0.000243 -0.000181 0.000109 22 C 0.004572 0.000716 0.005764 0.003985 -0.004753 23 H -0.000159 0.000015 -0.000157 0.000059 0.004849 24 H -0.005236 -0.000171 0.000015 0.000003 -0.000005 25 H 0.573893 -0.005236 -0.000159 -0.000000 -0.000000 26 H -0.005236 0.573121 -0.005255 -0.000005 0.000003 27 H -0.000159 -0.005255 0.574040 0.004850 0.000059 28 H -0.000000 -0.000005 0.004850 0.531541 -0.026336 29 H -0.000000 0.000003 0.000059 -0.026336 0.531541 Mulliken charges: 1 1 C -0.248211 2 N -0.517455 3 C 0.590602 4 C 0.051792 5 C -0.188008 6 C -0.135224 7 C -0.135226 8 C -0.188001 9 C 0.051797 10 C 0.590596 11 O -0.519282 12 H 0.174547 13 H 0.170401 14 H 0.170401 15 H 0.174547 16 O -0.519290 17 C 0.158990 18 C -0.187680 19 C -0.144751 20 C -0.142041 21 C -0.144752 22 C -0.187677 23 H 0.149913 24 H 0.148786 25 H 0.148330 26 H 0.148785 27 H 0.149912 28 H 0.189099 29 H 0.189100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129988 2 N -0.517455 3 C 0.590602 4 C 0.051792 5 C -0.013461 6 C 0.035178 7 C 0.035175 8 C -0.013453 9 C 0.051797 10 C 0.590596 11 O -0.519282 16 O -0.519290 17 C 0.158990 18 C -0.037768 19 C 0.004034 20 C 0.006288 21 C 0.004034 22 C -0.037764 APT charges: 1 1 C 0.605736 2 N -1.265477 3 C 1.530250 4 C -0.242606 5 C 0.006268 6 C -0.008398 7 C -0.008416 8 C 0.006289 9 C -0.242649 10 C 1.530293 11 O -1.018449 12 H 0.063572 13 H 0.036031 14 H 0.036031 15 H 0.063572 16 O -1.018438 17 C -0.027351 18 C -0.064365 19 C -0.012232 20 C -0.020070 21 C -0.012229 22 C -0.064380 23 H 0.051517 24 H 0.016090 25 H 0.020174 26 H 0.016089 27 H 0.051503 28 H -0.014178 29 H -0.014177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.577382 2 N -1.265477 3 C 1.530250 4 C -0.242606 5 C 0.069839 6 C 0.027632 7 C 0.027615 8 C 0.069860 9 C -0.242649 10 C 1.530293 11 O -1.018449 16 O -1.018438 17 C -0.027351 18 C -0.012862 19 C 0.003857 20 C 0.000105 21 C 0.003861 22 C -0.012863 Electronic spatial extent (au): = 4852.9011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8256 Y= -0.0002 Z= -1.5477 Tot= 3.2217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8226 YY= -107.0832 ZZ= -99.0439 XY= 0.0006 XZ= 3.0284 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4940 YY= -12.7666 ZZ= -4.7274 XY= 0.0006 XZ= 3.0284 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.1111 YYY= -0.0027 ZZZ= 15.2045 XYY= -1.5259 XXY= 0.0011 XXZ= -54.2077 XZZ= 5.0725 YZZ= 0.0008 YYZ= -17.3084 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4497.2127 YYYY= -1084.2323 ZZZZ= -534.0093 XXXY= 0.0167 XXXZ= 17.8643 YYYX= 0.0037 YYYZ= 0.0010 ZZZX= -6.1800 ZZZY= 0.0006 XXYY= -876.2718 XXZZ= -871.4611 YYZZ= -266.3965 XXYZ= 0.0002 YYXZ= 10.3507 ZZXY= -0.0037 N-N= 1.196052433454D+03 E-N=-4.213450142088D+03 KE= 7.760771102273D+02 Exact polarizability: 245.191 0.003 250.464 7.607 -0.000 127.549 Approx polarizability: 270.071 0.004 346.194 8.017 -0.001 160.497 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -8.1791 -3.9785 -2.6394 0.0003 0.0006 0.0008 Low frequencies --- 9.7177 34.0894 38.0574 Diagonal vibrational polarizability: 37.5602566 26.2168952 57.6920362 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 -- 9.6933 34.0888 38.0509 Red. masses -- 4.2240 5.9525 5.2514 Frc consts -- 0.0002 0.0041 0.0045 IR Inten -- 0.0003 1.4628 0.2565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.02 0.00 -0.12 0.00 0.15 0.00 2 7 -0.00 -0.01 -0.00 -0.00 0.00 -0.16 0.00 0.10 0.00 3 6 0.02 -0.01 -0.06 -0.03 0.00 -0.11 -0.08 0.07 0.06 4 6 0.02 -0.02 -0.04 -0.07 -0.00 -0.02 -0.05 0.01 0.04 5 6 0.03 -0.02 -0.08 -0.11 -0.00 0.07 -0.10 -0.04 0.08 6 6 0.02 -0.03 -0.04 -0.16 -0.00 0.18 -0.05 -0.09 0.04 7 6 -0.02 -0.03 0.04 -0.16 -0.00 0.18 0.05 -0.09 -0.04 8 6 -0.03 -0.02 0.08 -0.11 0.00 0.07 0.10 -0.04 -0.08 9 6 -0.02 -0.02 0.04 -0.07 0.00 -0.02 0.05 0.01 -0.04 10 6 -0.02 -0.01 0.06 -0.03 0.00 -0.11 0.08 0.07 -0.06 11 8 -0.05 -0.01 0.12 -0.02 0.00 -0.12 0.15 0.08 -0.12 12 1 -0.05 -0.02 0.14 -0.11 0.00 0.08 0.18 -0.04 -0.14 13 1 -0.03 -0.03 0.07 -0.20 -0.00 0.26 0.09 -0.12 -0.07 14 1 0.03 -0.03 -0.07 -0.20 0.00 0.26 -0.09 -0.12 0.07 15 1 0.05 -0.02 -0.14 -0.11 -0.00 0.08 -0.18 -0.04 0.14 16 8 0.05 -0.01 -0.12 -0.02 -0.00 -0.12 -0.15 0.08 0.12 17 6 0.00 0.02 -0.00 0.04 0.00 -0.05 -0.00 0.04 0.00 18 6 0.14 0.03 0.18 0.08 -0.00 0.00 0.14 -0.01 0.03 19 6 0.14 0.05 0.18 0.18 -0.00 0.10 0.14 -0.11 0.03 20 6 0.00 0.06 -0.00 0.23 -0.00 0.16 -0.00 -0.16 -0.00 21 6 -0.14 0.05 -0.18 0.18 -0.00 0.10 -0.14 -0.11 -0.03 22 6 -0.14 0.03 -0.18 0.08 0.00 0.00 -0.14 -0.01 -0.03 23 1 -0.25 0.02 -0.31 0.05 0.00 -0.03 -0.26 0.03 -0.05 24 1 -0.25 0.05 -0.32 0.21 -0.00 0.14 -0.26 -0.15 -0.05 25 1 -0.00 0.07 -0.00 0.30 -0.00 0.24 -0.00 -0.24 -0.00 26 1 0.25 0.05 0.32 0.21 -0.00 0.14 0.26 -0.15 0.05 27 1 0.25 0.02 0.31 0.05 -0.00 -0.03 0.26 0.03 0.05 28 1 -0.00 -0.02 0.01 -0.05 -0.00 -0.11 -0.00 0.21 -0.09 29 1 0.00 -0.02 -0.01 -0.05 0.00 -0.11 0.00 0.21 0.09 4 5 6 A A A Frequencies -- 105.3110 139.9742 168.9353 Red. masses -- 7.1354 5.0744 8.1580 Frc consts -- 0.0466 0.0586 0.1372 IR Inten -- 6.7000 0.0009 6.3253 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.14 0.00 0.00 0.00 0.00 -0.00 -0.01 2 7 -0.03 -0.00 -0.01 -0.00 0.00 0.00 0.11 -0.00 -0.26 3 6 -0.09 0.00 0.13 -0.02 0.00 0.04 0.02 -0.00 -0.09 4 6 -0.08 -0.00 0.11 0.04 0.00 -0.08 0.09 -0.00 -0.24 5 6 -0.03 -0.00 -0.00 0.11 -0.00 -0.25 0.01 -0.00 -0.08 6 6 0.03 0.00 -0.15 0.07 -0.00 -0.16 -0.07 0.00 0.11 7 6 0.03 -0.00 -0.15 -0.07 -0.00 0.16 -0.07 -0.00 0.11 8 6 -0.03 0.00 -0.00 -0.11 -0.00 0.25 0.01 0.00 -0.08 9 6 -0.08 0.00 0.11 -0.04 0.00 0.08 0.09 0.00 -0.24 10 6 -0.09 0.00 0.13 0.02 0.00 -0.04 0.02 0.00 -0.09 11 8 -0.14 -0.00 0.23 0.10 0.00 -0.20 -0.15 -0.00 0.27 12 1 -0.03 0.00 -0.01 -0.20 0.00 0.44 -0.00 0.00 -0.04 13 1 0.09 -0.00 -0.27 -0.13 -0.00 0.29 -0.15 -0.00 0.27 14 1 0.09 0.00 -0.27 0.13 -0.00 -0.29 -0.15 0.00 0.27 15 1 -0.03 -0.00 -0.01 0.20 -0.00 -0.44 -0.00 -0.00 -0.04 16 8 -0.14 0.00 0.23 -0.10 0.00 0.20 -0.15 0.00 0.27 17 6 0.00 -0.00 -0.19 -0.00 0.00 -0.00 0.12 -0.00 0.12 18 6 0.05 -0.00 -0.16 0.00 -0.00 -0.00 0.11 -0.00 0.10 19 6 0.16 -0.00 -0.04 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 20 6 0.23 0.00 0.03 -0.00 -0.00 0.00 -0.10 0.00 -0.13 21 6 0.16 0.00 -0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.03 22 6 0.05 0.00 -0.16 -0.00 -0.00 0.00 0.11 0.00 0.10 23 1 0.02 -0.00 -0.19 -0.01 0.00 0.00 0.15 -0.00 0.14 24 1 0.20 0.00 0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.07 25 1 0.33 0.00 0.14 -0.00 -0.01 0.00 -0.22 0.00 -0.26 26 1 0.20 -0.00 0.01 0.00 -0.00 -0.00 -0.05 -0.00 -0.07 27 1 0.02 0.00 -0.19 0.01 0.00 -0.00 0.15 0.00 0.14 28 1 0.09 -0.00 -0.14 -0.01 0.01 -0.01 -0.10 0.00 -0.01 29 1 0.09 0.00 -0.14 0.01 0.01 0.01 -0.10 -0.00 -0.01 7 8 9 A A A Frequencies -- 194.4524 204.9965 252.2230 Red. masses -- 4.7401 5.3980 7.3484 Frc consts -- 0.1056 0.1337 0.2754 IR Inten -- 1.0183 0.0028 1.7052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.00 2 7 -0.00 -0.11 0.00 0.06 -0.00 -0.15 0.00 -0.03 -0.00 3 6 0.00 -0.13 0.00 -0.04 -0.00 0.00 0.09 0.05 0.04 4 6 0.02 -0.09 0.01 -0.13 -0.00 0.19 -0.01 0.16 -0.00 5 6 0.08 0.01 0.04 -0.08 -0.00 0.07 -0.13 -0.02 -0.06 6 6 0.04 0.10 0.02 0.01 0.00 -0.13 -0.05 -0.19 -0.02 7 6 -0.04 0.10 -0.02 0.01 -0.00 -0.13 0.05 -0.19 0.02 8 6 -0.08 0.01 -0.04 -0.08 0.00 0.07 0.13 -0.02 0.06 9 6 -0.02 -0.09 -0.01 -0.13 0.00 0.19 0.01 0.16 0.00 10 6 -0.00 -0.13 -0.00 -0.04 0.00 0.00 -0.09 0.05 -0.04 11 8 -0.03 -0.14 -0.02 -0.03 -0.01 -0.08 -0.32 -0.05 -0.15 12 1 -0.17 0.01 -0.08 -0.07 0.00 0.04 0.32 -0.02 0.15 13 1 -0.07 0.16 -0.03 0.09 -0.00 -0.30 0.10 -0.29 0.05 14 1 0.07 0.16 0.03 0.09 0.00 -0.30 -0.10 -0.29 -0.05 15 1 0.17 0.01 0.08 -0.07 -0.00 0.04 -0.32 -0.02 -0.15 16 8 0.03 -0.14 0.02 -0.03 0.00 -0.08 0.32 -0.05 0.15 17 6 -0.00 0.21 -0.00 0.16 0.00 0.14 0.00 0.09 0.00 18 6 0.08 0.15 -0.08 0.17 -0.00 0.14 0.03 0.07 -0.03 19 6 0.09 0.00 -0.08 0.02 -0.00 -0.03 0.04 -0.00 -0.04 20 6 0.00 -0.07 0.00 -0.10 0.00 -0.17 -0.00 -0.03 0.00 21 6 -0.09 0.00 0.08 0.02 0.00 -0.03 -0.04 -0.00 0.04 22 6 -0.08 0.15 0.08 0.17 0.00 0.14 -0.03 0.07 0.03 23 1 -0.15 0.21 0.14 0.23 -0.00 0.19 -0.06 0.10 0.06 24 1 -0.16 -0.05 0.14 -0.03 0.00 -0.08 -0.07 -0.03 0.07 25 1 0.00 -0.17 0.00 -0.28 -0.00 -0.36 -0.00 -0.08 0.00 26 1 0.16 -0.05 -0.14 -0.03 -0.00 -0.08 0.07 -0.03 -0.07 27 1 0.15 0.21 -0.14 0.23 0.00 0.19 0.06 0.10 -0.06 28 1 -0.17 0.27 -0.12 -0.07 0.00 -0.00 -0.05 -0.04 0.06 29 1 0.17 0.27 0.12 -0.07 -0.00 -0.00 0.05 -0.04 -0.06 10 11 12 A A A Frequencies -- 292.9577 355.9428 356.3648 Red. masses -- 7.3895 10.3454 1.8516 Frc consts -- 0.3737 0.7723 0.1385 IR Inten -- 7.4608 22.9411 3.9712 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.11 -0.06 0.00 -0.03 0.00 0.19 0.00 2 7 -0.16 0.00 0.45 -0.11 -0.00 0.06 0.00 -0.01 -0.00 3 6 -0.08 -0.01 0.09 0.01 -0.00 0.04 -0.00 -0.01 -0.00 4 6 0.01 -0.01 -0.12 -0.09 0.03 -0.06 -0.00 0.01 -0.00 5 6 -0.01 -0.01 -0.11 -0.17 -0.05 -0.11 -0.01 0.01 -0.00 6 6 -0.08 0.00 0.05 -0.23 -0.01 -0.09 -0.00 0.00 -0.00 7 6 -0.08 -0.00 0.05 -0.23 0.01 -0.09 0.00 0.00 0.00 8 6 -0.01 0.01 -0.11 -0.17 0.05 -0.11 0.01 0.01 0.00 9 6 0.01 0.01 -0.12 -0.09 -0.03 -0.06 0.00 0.01 0.00 10 6 -0.08 0.01 0.09 0.01 0.00 0.04 0.00 -0.01 0.00 11 8 -0.12 -0.03 -0.09 0.39 0.15 0.17 -0.03 -0.03 -0.02 12 1 -0.00 0.01 -0.11 -0.20 0.05 -0.15 0.01 0.01 0.00 13 1 -0.14 -0.01 0.17 -0.22 -0.04 -0.05 0.01 -0.00 -0.00 14 1 -0.14 0.01 0.17 -0.22 0.04 -0.05 -0.01 -0.00 0.00 15 1 -0.00 -0.01 -0.11 -0.20 -0.05 -0.15 -0.01 0.01 -0.00 16 8 -0.12 0.03 -0.09 0.40 -0.15 0.17 0.03 -0.03 0.02 17 6 0.07 0.00 0.01 -0.02 -0.00 -0.02 0.00 -0.09 0.00 18 6 0.18 -0.02 0.03 0.06 -0.01 0.03 -0.02 -0.08 0.03 19 6 0.12 -0.02 -0.05 0.04 -0.01 0.00 -0.04 0.01 0.03 20 6 0.03 0.00 -0.18 -0.02 0.00 -0.08 0.00 0.05 0.00 21 6 0.12 0.02 -0.05 0.04 0.01 0.00 0.04 0.01 -0.03 22 6 0.18 0.02 0.03 0.06 0.01 0.03 0.02 -0.08 -0.03 23 1 0.27 -0.00 0.07 0.10 0.00 0.06 0.07 -0.12 -0.06 24 1 0.10 0.00 -0.04 0.05 0.00 0.03 0.08 0.05 -0.07 25 1 -0.07 0.00 -0.30 -0.08 0.00 -0.15 0.00 0.09 0.00 26 1 0.10 -0.00 -0.04 0.05 -0.00 0.03 -0.08 0.05 0.07 27 1 0.27 0.00 0.07 0.10 -0.00 0.06 -0.07 -0.12 0.06 28 1 0.18 -0.01 0.11 -0.05 0.00 -0.04 -0.03 0.50 -0.42 29 1 0.18 0.01 0.11 -0.05 -0.00 -0.04 0.03 0.50 0.42 13 14 15 A A A Frequencies -- 416.3093 416.7965 455.0351 Red. masses -- 2.9549 3.1563 4.1986 Frc consts -- 0.3017 0.3231 0.5122 IR Inten -- 0.0084 0.4043 0.8262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 0.03 0.12 0.00 0.20 2 7 0.00 0.00 -0.00 -0.02 0.00 0.07 0.11 0.00 0.01 3 6 0.00 0.00 -0.00 0.02 -0.00 -0.04 0.04 -0.01 0.01 4 6 0.00 -0.00 -0.00 0.06 -0.00 -0.15 -0.02 -0.01 0.01 5 6 0.00 -0.00 0.00 -0.11 -0.00 0.21 -0.07 -0.04 -0.04 6 6 -0.00 0.00 0.00 0.03 -0.00 -0.10 -0.10 -0.00 -0.04 7 6 0.00 0.00 -0.00 0.03 0.00 -0.10 -0.10 0.00 -0.04 8 6 -0.00 -0.00 -0.00 -0.11 0.00 0.21 -0.07 0.04 -0.04 9 6 -0.00 -0.00 0.00 0.06 0.00 -0.15 -0.02 0.01 0.01 10 6 -0.00 0.00 0.00 0.02 0.00 -0.04 0.04 0.01 0.01 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 12 1 -0.00 -0.00 -0.00 -0.26 0.01 0.54 -0.07 0.04 -0.07 13 1 0.00 0.00 -0.01 0.07 -0.00 -0.17 -0.08 -0.03 -0.04 14 1 -0.00 0.00 0.01 0.07 0.00 -0.17 -0.08 0.03 -0.04 15 1 0.00 -0.00 0.00 -0.26 -0.00 0.54 -0.07 -0.04 -0.07 16 8 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.18 -0.00 0.22 18 6 0.14 0.00 0.15 0.01 -0.00 -0.00 -0.03 -0.01 -0.06 19 6 -0.14 -0.00 -0.16 0.01 -0.00 -0.01 -0.07 -0.01 -0.11 20 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.18 -0.00 0.12 21 6 0.14 -0.00 0.16 0.01 0.00 -0.01 -0.07 0.01 -0.11 22 6 -0.14 0.00 -0.15 0.01 0.00 -0.00 -0.03 0.01 -0.06 23 1 -0.31 0.01 -0.33 0.02 -0.00 -0.00 -0.17 0.00 -0.24 24 1 0.30 -0.00 0.33 0.01 0.00 -0.00 -0.23 0.00 -0.27 25 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.31 -0.00 0.27 26 1 -0.30 -0.00 -0.33 0.01 -0.00 -0.00 -0.23 -0.00 -0.27 27 1 0.31 0.01 0.33 0.02 0.00 -0.00 -0.17 -0.00 -0.24 28 1 0.01 -0.00 0.00 0.02 -0.00 0.03 0.04 0.00 0.20 29 1 -0.01 -0.00 -0.00 0.02 0.00 0.03 0.04 -0.00 0.20 16 17 18 A A A Frequencies -- 468.4962 531.6981 535.2013 Red. masses -- 4.8992 5.3628 7.2569 Frc consts -- 0.6336 0.8932 1.2247 IR Inten -- 0.0030 33.5699 17.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.30 0.00 -0.09 -0.00 0.05 0.00 2 7 0.00 0.00 -0.00 0.17 0.00 0.05 -0.00 0.14 -0.00 3 6 -0.07 -0.00 0.15 0.09 0.02 0.03 0.14 0.11 0.06 4 6 -0.11 -0.00 0.25 0.03 -0.01 0.01 0.14 -0.16 0.06 5 6 -0.02 -0.00 0.05 -0.06 -0.10 -0.03 0.22 -0.19 0.10 6 6 0.11 0.00 -0.23 -0.13 -0.00 -0.06 0.17 -0.08 0.08 7 6 -0.11 0.00 0.23 -0.13 0.00 -0.06 -0.17 -0.08 -0.08 8 6 0.02 -0.00 -0.05 -0.06 0.10 -0.03 -0.22 -0.19 -0.10 9 6 0.11 -0.00 -0.25 0.03 0.01 0.01 -0.14 -0.16 -0.06 10 6 0.07 -0.00 -0.15 0.09 -0.02 0.03 -0.14 0.11 -0.06 11 8 -0.03 0.00 0.07 -0.04 -0.07 -0.01 -0.11 0.16 -0.05 12 1 0.03 -0.00 -0.07 -0.08 0.10 -0.04 -0.26 -0.19 -0.12 13 1 -0.24 0.00 0.51 -0.09 -0.08 -0.04 -0.28 0.13 -0.13 14 1 0.24 0.00 -0.51 -0.09 0.08 -0.04 0.28 0.13 0.13 15 1 -0.03 -0.00 0.07 -0.08 -0.10 -0.04 0.26 -0.19 0.12 16 8 0.03 0.00 -0.07 -0.04 0.07 -0.01 0.11 0.16 0.05 17 6 0.00 -0.00 0.00 0.05 -0.00 -0.19 -0.00 -0.01 0.00 18 6 0.00 -0.00 0.01 -0.03 0.10 0.02 0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 -0.02 0.09 0.09 0.00 0.01 -0.00 20 6 0.00 0.00 0.00 -0.21 0.00 0.10 0.00 0.01 -0.00 21 6 0.00 0.00 0.00 -0.02 -0.09 0.09 -0.00 0.01 0.00 22 6 -0.00 -0.00 -0.01 -0.03 -0.10 0.02 -0.00 -0.01 0.00 23 1 -0.00 -0.00 -0.01 -0.05 -0.02 0.21 0.00 -0.01 0.00 24 1 0.01 0.00 0.01 0.16 -0.02 0.11 0.00 0.01 -0.00 25 1 0.00 0.00 0.00 -0.22 0.00 0.09 0.00 0.00 -0.00 26 1 -0.01 0.00 -0.01 0.16 0.02 0.11 -0.00 0.01 0.00 27 1 0.00 -0.00 0.01 -0.05 0.02 0.21 -0.00 -0.01 -0.00 28 1 -0.00 0.01 -0.01 0.39 -0.00 -0.09 0.05 0.05 -0.01 29 1 0.00 0.01 0.01 0.39 0.00 -0.09 -0.05 0.05 0.01 19 20 21 A A A Frequencies -- 596.9387 631.3672 634.3380 Red. masses -- 7.0605 5.4620 6.2799 Frc consts -- 1.4823 1.2828 1.4888 IR Inten -- 4.1765 43.2586 0.0928 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.00 -0.16 0.11 -0.00 0.25 -0.00 -0.04 -0.00 2 7 -0.04 -0.00 0.07 0.16 -0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.10 -0.18 0.01 0.05 -0.18 -0.07 0.00 -0.00 -0.00 4 6 -0.08 -0.01 -0.07 -0.05 -0.03 0.02 -0.00 0.00 -0.00 5 6 0.01 0.15 0.00 -0.02 0.03 -0.00 -0.00 0.00 -0.00 6 6 0.10 0.02 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.00 7 6 0.10 -0.02 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.15 0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 9 6 -0.08 0.01 -0.07 -0.05 0.03 0.02 0.00 0.00 0.00 10 6 -0.10 0.18 0.01 0.05 0.18 -0.07 -0.00 -0.00 0.00 11 8 -0.01 0.24 -0.02 -0.06 0.19 -0.01 0.00 -0.00 0.00 12 1 -0.00 -0.15 0.06 0.02 -0.03 -0.08 0.00 0.00 0.00 13 1 0.03 0.10 0.05 0.01 0.01 -0.07 0.00 -0.00 0.00 14 1 0.03 -0.10 0.05 0.01 -0.01 -0.07 -0.00 -0.00 -0.00 15 1 -0.00 0.15 0.06 0.02 0.03 -0.08 -0.00 0.00 -0.00 16 8 -0.01 -0.24 -0.02 -0.06 -0.19 -0.01 -0.00 -0.00 -0.00 17 6 0.21 -0.00 -0.03 -0.14 -0.00 -0.02 0.00 -0.14 -0.00 18 6 0.04 0.11 0.04 -0.08 -0.06 -0.07 0.17 -0.20 -0.16 19 6 -0.07 0.10 -0.04 0.07 -0.06 0.07 0.19 0.24 -0.17 20 6 -0.06 -0.00 0.21 -0.03 0.00 -0.17 0.00 0.14 0.00 21 6 -0.07 -0.10 -0.04 0.07 0.06 0.07 -0.19 0.24 0.17 22 6 0.04 -0.11 0.04 -0.08 0.06 -0.07 -0.17 -0.20 0.16 23 1 -0.17 -0.02 0.02 0.14 0.01 0.06 -0.08 -0.28 0.07 24 1 -0.13 -0.03 -0.30 0.25 0.02 0.39 -0.08 0.32 0.08 25 1 -0.07 -0.00 0.20 0.03 -0.00 -0.11 -0.00 -0.28 0.00 26 1 -0.13 0.03 -0.30 0.25 -0.02 0.39 0.08 0.32 -0.08 27 1 -0.17 0.02 0.02 0.14 -0.01 0.06 0.08 -0.28 -0.07 28 1 0.15 -0.01 -0.16 0.09 0.02 0.22 0.03 -0.09 0.07 29 1 0.15 0.01 -0.16 0.09 -0.02 0.22 -0.03 -0.09 -0.07 22 23 24 A A A Frequencies -- 679.7843 702.9314 712.7260 Red. masses -- 5.1694 6.2679 2.1029 Frc consts -- 1.4075 1.8247 0.6294 IR Inten -- 0.0222 2.6369 37.7724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 -0.06 -0.00 -0.01 0.00 -0.01 2 7 0.00 -0.00 -0.00 -0.00 -0.19 0.00 -0.01 0.00 0.03 3 6 -0.11 -0.00 0.24 0.15 -0.10 0.07 0.03 -0.01 -0.06 4 6 -0.06 0.00 0.13 0.13 0.24 0.05 0.01 -0.01 0.02 5 6 0.09 0.00 -0.19 0.06 0.10 0.03 0.00 -0.03 0.01 6 6 -0.09 -0.00 0.20 0.16 -0.16 0.07 -0.01 -0.00 0.01 7 6 0.09 -0.00 -0.20 -0.16 -0.16 -0.07 -0.01 0.00 0.01 8 6 -0.09 0.00 0.19 -0.06 0.10 -0.03 0.00 0.03 0.01 9 6 0.06 0.00 -0.13 -0.13 0.24 -0.05 0.01 0.01 0.02 10 6 0.11 -0.00 -0.24 -0.15 -0.10 -0.07 0.03 0.01 -0.06 11 8 -0.03 0.00 0.07 0.14 0.02 0.06 -0.01 0.02 0.01 12 1 -0.14 0.00 0.32 0.28 0.10 0.11 0.06 0.03 -0.10 13 1 0.18 -0.00 -0.39 -0.21 -0.08 -0.08 0.06 -0.02 -0.11 14 1 -0.18 -0.00 0.39 0.21 -0.08 0.08 0.06 0.02 -0.11 15 1 0.14 0.00 -0.32 -0.28 0.10 -0.11 0.06 -0.03 -0.10 16 8 0.03 0.00 -0.07 -0.14 0.02 -0.06 -0.01 -0.02 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.09 0.00 -0.08 18 6 0.00 0.00 0.00 0.01 0.02 -0.00 0.06 -0.01 0.07 19 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.10 -0.01 -0.11 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.00 0.05 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.10 0.01 -0.11 22 6 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.06 0.01 0.07 23 1 0.00 -0.00 0.00 -0.01 0.03 0.01 0.35 0.00 0.36 24 1 0.00 0.00 0.00 -0.02 -0.00 0.02 0.08 0.00 0.12 25 1 0.00 -0.00 0.00 0.00 -0.02 0.00 0.38 -0.00 0.39 26 1 -0.00 0.00 -0.00 0.02 -0.00 -0.02 0.08 -0.00 0.12 27 1 -0.00 -0.00 -0.00 0.01 0.03 -0.01 0.35 -0.00 0.36 28 1 -0.01 0.01 -0.02 -0.15 0.14 -0.27 0.02 0.00 -0.02 29 1 0.01 0.01 0.02 0.15 0.14 0.27 0.02 -0.00 -0.02 25 26 27 A A A Frequencies -- 717.4681 727.0025 778.4270 Red. masses -- 4.6168 2.3111 2.3454 Frc consts -- 1.4002 0.7197 0.8374 IR Inten -- 26.1829 110.9331 8.4407 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.08 0.05 -0.00 0.05 -0.08 -0.00 0.04 2 7 -0.03 0.00 0.08 0.07 -0.00 -0.10 -0.07 0.00 -0.00 3 6 0.07 0.10 -0.16 -0.06 0.03 0.14 -0.03 0.01 -0.01 4 6 -0.12 0.06 -0.01 -0.03 0.02 -0.05 0.02 -0.01 0.00 5 6 -0.07 0.24 0.00 -0.01 0.10 -0.04 0.02 -0.06 0.02 6 6 0.04 0.02 0.05 0.03 0.01 -0.02 -0.00 -0.01 0.01 7 6 0.04 -0.02 0.05 0.03 -0.01 -0.02 -0.00 0.01 0.01 8 6 -0.07 -0.24 0.00 -0.01 -0.10 -0.04 0.02 0.06 0.02 9 6 -0.12 -0.06 -0.01 -0.03 -0.02 -0.05 0.02 0.01 0.00 10 6 0.07 -0.10 -0.16 -0.06 -0.03 0.14 -0.03 -0.01 -0.01 11 8 0.03 -0.11 0.06 0.03 -0.04 -0.03 0.00 0.01 0.00 12 1 0.02 -0.24 -0.33 -0.18 -0.10 0.25 0.08 0.06 -0.04 13 1 0.09 0.17 -0.32 -0.16 0.07 0.30 0.07 -0.04 -0.09 14 1 0.09 -0.17 -0.32 -0.16 -0.07 0.30 0.07 0.04 -0.09 15 1 0.02 0.24 -0.33 -0.18 0.10 0.25 0.08 -0.06 -0.04 16 8 0.03 0.11 0.06 0.03 0.04 -0.03 0.00 -0.01 0.00 17 6 0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.14 -0.00 0.10 18 6 -0.01 0.03 -0.03 -0.01 -0.01 -0.01 -0.03 0.08 -0.08 19 6 0.02 0.03 0.01 -0.03 -0.01 -0.03 0.03 0.09 -0.03 20 6 -0.05 0.00 -0.00 -0.01 0.00 -0.02 -0.13 0.00 -0.03 21 6 0.02 -0.03 0.01 -0.03 0.01 -0.03 0.03 -0.09 -0.03 22 6 -0.01 -0.03 -0.03 -0.01 0.01 -0.01 -0.03 -0.08 -0.08 23 1 0.01 -0.01 0.03 0.19 0.00 0.19 0.05 -0.05 0.07 24 1 0.12 -0.01 0.06 0.18 0.00 0.22 0.45 -0.03 0.25 25 1 0.01 -0.00 0.06 0.24 -0.00 0.25 0.26 -0.00 0.39 26 1 0.12 0.01 0.06 0.18 -0.00 0.22 0.45 0.03 0.25 27 1 0.01 0.01 0.03 0.19 -0.00 0.19 0.05 0.05 0.07 28 1 0.10 0.00 0.08 0.03 0.01 0.04 -0.16 -0.00 0.05 29 1 0.10 -0.00 0.08 0.03 -0.01 0.04 -0.16 0.00 0.05 28 29 30 A A A Frequencies -- 784.3689 799.6753 834.9581 Red. masses -- 6.6811 1.7654 3.5626 Frc consts -- 2.4218 0.6651 1.4633 IR Inten -- 0.0546 12.8096 7.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.02 0.00 0.03 -0.10 0.00 0.25 2 7 -0.00 0.01 -0.00 -0.03 0.00 0.05 0.04 0.00 -0.08 3 6 0.14 -0.00 -0.31 0.04 0.00 -0.11 -0.01 -0.00 0.05 4 6 -0.14 0.01 0.32 -0.03 -0.00 0.08 0.01 0.00 -0.02 5 6 0.03 0.01 -0.05 0.02 -0.01 -0.04 -0.01 0.01 0.01 6 6 -0.03 -0.01 0.09 0.03 -0.00 -0.06 -0.01 0.00 0.01 7 6 0.03 -0.01 -0.09 0.03 0.00 -0.06 -0.01 -0.00 0.01 8 6 -0.03 0.01 0.05 0.02 0.01 -0.04 -0.01 -0.01 0.01 9 6 0.14 0.01 -0.32 -0.03 0.00 0.08 0.01 -0.00 -0.02 10 6 -0.14 -0.00 0.31 0.04 -0.00 -0.11 -0.01 0.00 0.05 11 8 0.04 -0.01 -0.08 -0.01 0.00 0.03 0.00 -0.00 -0.01 12 1 -0.20 0.01 0.45 -0.13 0.01 0.30 0.01 -0.01 -0.04 13 1 -0.01 -0.00 -0.01 -0.24 -0.00 0.54 0.04 0.00 -0.10 14 1 0.01 -0.00 0.01 -0.24 0.00 0.54 0.04 -0.00 -0.10 15 1 0.20 0.01 -0.45 -0.13 -0.01 0.30 0.01 0.01 -0.04 16 8 -0.04 -0.01 0.08 -0.01 -0.00 0.03 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.14 0.00 -0.14 18 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.06 0.11 -0.01 19 6 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.07 0.14 -0.06 20 6 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 0.13 21 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.14 -0.06 22 6 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.06 -0.11 -0.01 23 1 -0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.11 -0.10 0.09 24 1 0.00 -0.00 -0.01 0.03 -0.01 -0.05 -0.03 -0.05 -0.41 25 1 0.00 0.01 0.00 -0.03 0.00 0.00 -0.36 0.00 -0.26 26 1 -0.00 -0.00 0.01 0.03 0.01 -0.05 -0.03 0.05 -0.41 27 1 0.00 -0.00 0.01 -0.00 0.02 0.00 0.11 0.10 0.09 28 1 0.02 -0.02 0.05 -0.02 -0.00 0.03 -0.15 0.02 0.23 29 1 -0.02 -0.02 -0.05 -0.02 0.00 0.03 -0.15 -0.02 0.23 31 32 33 A A A Frequencies -- 851.3155 864.3560 910.8297 Red. masses -- 3.6562 1.2485 1.3341 Frc consts -- 1.5612 0.5496 0.6521 IR Inten -- 3.5324 0.4811 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 7 0.00 0.15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.16 -0.00 -0.06 -0.00 0.00 0.00 0.02 -0.00 -0.03 4 6 -0.01 0.05 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.03 5 6 0.05 0.07 0.02 0.00 0.00 0.00 0.04 -0.00 -0.09 6 6 0.15 -0.09 0.07 0.00 -0.00 0.00 0.02 0.00 -0.05 7 6 -0.15 -0.09 -0.07 -0.00 -0.00 -0.00 -0.02 0.00 0.05 8 6 -0.05 0.07 -0.02 -0.00 0.00 -0.00 -0.04 -0.00 0.09 9 6 0.01 0.05 0.02 0.00 0.00 0.00 0.01 0.00 -0.03 10 6 0.16 -0.00 0.06 0.00 0.00 -0.00 -0.02 -0.00 0.03 11 8 -0.02 -0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 12 1 0.09 0.07 0.01 0.00 0.00 -0.00 0.25 -0.00 -0.55 13 1 -0.20 0.02 -0.10 -0.00 0.00 -0.00 0.14 -0.00 -0.31 14 1 0.20 0.02 0.10 0.00 0.00 0.00 -0.14 -0.00 0.31 15 1 -0.09 0.07 -0.01 -0.00 0.00 0.00 -0.25 -0.00 0.55 16 8 0.02 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 17 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.04 0.00 -0.05 -0.00 -0.06 -0.00 -0.00 -0.00 19 6 -0.02 -0.01 0.02 -0.05 0.00 -0.05 -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 0.02 -0.01 -0.02 0.05 0.00 0.05 0.00 -0.00 -0.00 22 6 0.00 -0.04 -0.00 0.05 -0.00 0.06 0.00 -0.00 0.00 23 1 0.02 -0.05 -0.01 -0.35 0.01 -0.36 0.00 -0.00 -0.00 24 1 0.05 0.01 -0.04 -0.33 -0.00 -0.36 0.00 0.00 -0.00 25 1 0.00 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.05 0.01 0.04 0.33 -0.00 0.36 -0.00 0.00 0.00 27 1 -0.02 -0.05 0.01 0.35 0.01 0.36 -0.00 -0.00 0.00 28 1 0.15 -0.20 0.50 -0.00 0.00 -0.01 -0.00 -0.00 0.00 29 1 -0.15 -0.20 -0.50 0.00 0.00 0.01 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 937.1017 953.1371 974.9247 Red. masses -- 1.5014 2.9443 1.3836 Frc consts -- 0.7768 1.5760 0.7748 IR Inten -- 2.6169 85.5773 0.7739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.23 0.00 -0.00 0.00 -0.00 2 7 0.03 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.01 3 6 0.03 -0.01 0.01 0.15 -0.09 0.08 0.01 -0.00 -0.01 4 6 0.01 0.00 0.00 0.06 0.02 0.02 -0.01 0.00 0.03 5 6 -0.01 0.02 -0.00 -0.02 -0.03 -0.01 0.04 0.00 -0.10 6 6 -0.01 0.01 -0.00 -0.09 0.03 -0.04 -0.03 0.00 0.06 7 6 -0.01 -0.01 -0.00 0.09 0.03 0.04 -0.03 -0.00 0.06 8 6 -0.01 -0.02 -0.00 0.02 -0.03 0.01 0.04 -0.00 -0.10 9 6 0.01 -0.00 0.00 -0.06 0.02 -0.02 -0.01 -0.00 0.03 10 6 0.03 0.01 0.01 -0.15 -0.09 -0.08 0.01 0.00 -0.01 11 8 -0.01 -0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 0.00 12 1 -0.02 -0.02 -0.01 -0.00 -0.03 0.01 -0.24 -0.00 0.52 13 1 -0.01 0.00 -0.01 0.13 -0.05 0.07 0.16 -0.00 -0.36 14 1 -0.01 -0.00 -0.01 -0.13 -0.05 -0.07 0.16 0.00 -0.36 15 1 -0.02 0.02 -0.01 0.00 -0.03 -0.01 -0.24 0.00 0.52 16 8 -0.01 0.00 -0.00 -0.03 0.00 -0.01 -0.00 -0.00 0.00 17 6 -0.06 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 18 6 0.07 0.01 0.07 0.01 -0.06 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.02 -0.01 -0.03 -0.02 0.02 0.00 0.00 -0.00 20 6 -0.06 0.00 -0.07 0.00 0.03 0.00 0.00 0.00 0.00 21 6 0.00 -0.02 -0.01 0.03 -0.02 -0.02 0.00 -0.00 -0.00 22 6 0.07 -0.01 0.07 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 23 1 -0.38 -0.00 -0.40 0.01 -0.07 0.00 0.00 -0.00 0.00 24 1 0.04 -0.01 0.01 0.06 0.02 -0.09 0.00 -0.00 0.00 25 1 0.39 -0.00 0.43 -0.00 0.12 -0.00 -0.00 0.00 -0.00 26 1 0.04 0.01 0.01 -0.06 0.02 0.09 0.00 0.00 0.00 27 1 -0.38 0.00 -0.40 -0.01 -0.07 0.00 0.00 0.00 0.00 28 1 -0.02 0.00 0.02 -0.01 -0.18 0.57 -0.00 -0.00 -0.00 29 1 -0.02 -0.00 0.02 0.01 -0.18 -0.57 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 977.2777 980.9074 1005.4292 Red. masses -- 1.3568 5.8187 1.2749 Frc consts -- 0.7635 3.2986 0.7593 IR Inten -- 0.2592 15.1814 1.3166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.29 -0.00 0.19 -0.01 0.00 -0.01 2 7 -0.00 0.00 -0.00 -0.14 0.00 -0.11 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.22 0.10 -0.10 0.01 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.08 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.16 0.01 -0.00 0.01 -0.00 6 6 0.00 -0.00 0.00 0.10 -0.07 0.05 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.10 0.07 0.05 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.03 0.16 0.01 -0.00 -0.01 -0.00 9 6 0.00 -0.00 0.00 -0.08 0.03 -0.04 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.22 -0.10 -0.10 0.01 0.00 0.00 11 8 -0.00 -0.00 -0.00 0.06 -0.00 0.03 -0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.07 0.17 0.06 0.00 -0.01 0.00 13 1 -0.00 0.00 -0.00 0.14 0.05 0.04 -0.01 -0.00 -0.00 14 1 0.00 0.00 0.00 0.14 -0.05 0.04 -0.01 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.07 -0.17 0.06 0.00 0.01 0.00 16 8 0.00 -0.00 0.00 0.06 0.00 0.03 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.03 -0.00 -0.09 0.00 -0.00 0.01 18 6 0.06 0.00 0.07 0.03 -0.02 0.03 -0.02 -0.01 -0.03 19 6 -0.06 0.00 -0.07 -0.01 -0.03 0.03 0.05 0.00 0.06 20 6 0.00 -0.00 0.00 -0.03 -0.00 -0.03 -0.07 0.00 -0.05 21 6 0.06 0.00 0.07 -0.01 0.03 0.03 0.05 -0.00 0.06 22 6 -0.06 0.00 -0.07 0.03 0.02 0.03 -0.02 0.01 -0.03 23 1 0.34 -0.01 0.34 -0.14 0.03 -0.13 0.20 0.01 0.19 24 1 -0.35 -0.00 -0.36 -0.11 0.02 -0.05 -0.34 -0.00 -0.37 25 1 -0.00 -0.01 -0.00 0.18 -0.00 0.20 0.37 -0.00 0.43 26 1 0.35 -0.00 0.36 -0.11 -0.02 -0.05 -0.34 0.00 -0.37 27 1 -0.34 -0.01 -0.34 -0.14 -0.03 -0.13 0.20 -0.01 0.19 28 1 0.01 0.00 -0.01 0.34 0.03 0.14 -0.02 -0.00 -0.01 29 1 -0.01 0.00 0.01 0.34 -0.03 0.14 -0.02 0.00 -0.01 40 41 42 A A A Frequencies -- 1014.5174 1017.4717 1041.8946 Red. masses -- 1.3103 6.1186 2.0322 Frc consts -- 0.7946 3.7320 1.2998 IR Inten -- 0.0001 0.7288 0.8310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.00 0.03 2 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.02 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.02 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 5 6 -0.02 -0.00 0.05 0.00 -0.00 -0.00 0.09 0.07 0.04 6 6 0.04 0.00 -0.09 0.00 -0.00 0.00 -0.11 0.11 -0.05 7 6 -0.04 0.00 0.09 0.00 0.00 0.00 -0.11 -0.11 -0.05 8 6 0.02 -0.00 -0.05 0.00 0.00 -0.00 0.09 -0.07 0.04 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.02 11 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 12 1 -0.14 0.00 0.31 -0.00 0.00 -0.00 0.56 -0.07 0.25 13 1 0.25 0.00 -0.55 0.00 0.00 0.00 -0.05 -0.26 -0.02 14 1 -0.25 0.00 0.55 0.00 -0.00 0.00 -0.05 0.26 -0.02 15 1 0.14 0.00 -0.31 -0.00 -0.00 -0.00 0.56 0.07 0.25 16 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 -0.00 -0.01 18 6 0.00 -0.00 -0.00 -0.15 0.34 0.12 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.01 -0.05 0.03 -0.00 -0.01 0.00 20 6 0.00 0.00 -0.00 0.27 -0.00 -0.27 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 0.05 0.03 -0.00 0.01 0.00 22 6 -0.00 -0.00 0.00 -0.15 -0.34 0.12 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.08 -0.37 0.17 -0.01 -0.01 -0.02 24 1 0.00 0.00 -0.00 -0.07 0.05 -0.07 0.01 0.02 0.00 25 1 0.00 0.00 -0.00 0.36 -0.00 -0.19 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 -0.07 -0.05 -0.07 0.01 -0.02 0.00 27 1 0.00 -0.00 0.00 -0.08 0.37 0.17 -0.01 0.01 -0.02 28 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.04 0.00 0.02 29 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.00 0.02 43 44 45 A A A Frequencies -- 1056.8566 1095.1894 1104.0165 Red. masses -- 2.2516 2.0420 2.4632 Frc consts -- 1.4818 1.4431 1.7689 IR Inten -- 5.7469 115.8920 2.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 2 7 0.00 -0.00 -0.00 0.00 0.15 0.00 0.00 -0.01 0.00 3 6 0.01 -0.00 0.00 0.05 -0.06 0.03 0.05 -0.01 0.02 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.11 -0.03 5 6 -0.00 0.00 -0.00 0.01 0.04 0.00 0.03 0.18 0.01 6 6 0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.08 0.00 7 6 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 -0.08 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 0.04 -0.00 -0.03 0.18 -0.01 9 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.06 -0.11 0.03 10 6 0.01 0.00 0.00 -0.05 -0.06 -0.03 -0.05 -0.01 -0.02 11 8 -0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.01 0.04 -0.01 12 1 -0.03 -0.00 -0.01 -0.06 0.04 -0.03 -0.31 0.19 -0.14 13 1 -0.00 0.01 -0.00 0.08 -0.13 0.04 0.18 -0.44 0.08 14 1 -0.00 -0.01 -0.00 -0.08 -0.13 -0.04 -0.18 -0.44 -0.08 15 1 -0.03 0.00 -0.01 0.06 0.04 0.03 0.31 0.19 0.14 16 8 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.04 0.01 17 6 0.02 -0.00 -0.03 -0.00 -0.07 -0.00 0.00 0.02 0.00 18 6 0.04 0.07 -0.03 -0.06 0.06 0.05 0.02 -0.02 -0.02 19 6 -0.02 -0.19 0.02 0.04 0.06 -0.03 -0.01 -0.02 0.01 20 6 -0.11 -0.00 0.10 -0.00 -0.08 -0.00 0.00 0.03 0.00 21 6 -0.02 0.19 0.02 -0.04 0.06 0.03 0.01 -0.02 -0.01 22 6 0.04 -0.07 -0.03 0.06 0.06 -0.05 -0.02 -0.02 0.02 23 1 0.23 -0.23 -0.25 0.23 -0.08 -0.25 -0.09 0.04 0.09 24 1 0.24 0.40 -0.20 -0.18 -0.06 0.18 0.06 0.02 -0.06 25 1 -0.12 -0.00 0.11 -0.00 -0.47 -0.00 0.00 0.17 0.00 26 1 0.24 -0.40 -0.20 0.18 -0.06 -0.18 -0.06 0.02 0.06 27 1 0.23 0.23 -0.25 -0.23 -0.08 0.25 0.09 0.04 -0.09 28 1 -0.04 0.00 0.02 0.34 0.03 -0.09 -0.07 0.00 0.00 29 1 -0.04 -0.00 0.02 -0.34 0.03 0.09 0.07 0.00 -0.00 46 47 48 A A A Frequencies -- 1137.3230 1186.7609 1188.3970 Red. masses -- 1.8275 1.1987 1.0966 Frc consts -- 1.3928 0.9947 0.9125 IR Inten -- 29.3278 10.5362 0.1434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.00 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 2 7 0.00 0.16 0.00 0.03 0.00 0.02 -0.00 0.00 -0.00 3 6 0.03 -0.04 0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 4 6 0.03 0.03 0.01 -0.04 -0.04 -0.02 -0.00 -0.00 -0.00 5 6 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 6 6 -0.02 0.01 -0.01 -0.00 -0.06 -0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.01 -0.00 0.06 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.02 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 6 -0.03 0.03 -0.01 -0.04 0.04 -0.02 0.00 -0.00 0.00 10 6 -0.03 -0.04 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 11 8 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 12 1 0.02 -0.01 0.01 0.35 0.02 0.16 0.01 0.00 0.00 13 1 0.03 -0.00 0.01 -0.24 0.52 -0.11 -0.00 0.00 -0.00 14 1 -0.03 -0.00 -0.01 -0.24 -0.52 -0.11 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.01 0.35 -0.02 0.16 -0.01 0.00 -0.00 16 8 -0.01 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 18 6 0.06 0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.01 0.00 19 6 -0.03 -0.03 0.03 0.00 0.00 -0.00 0.03 -0.02 -0.02 20 6 0.00 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.00 21 6 0.03 -0.03 -0.03 0.00 -0.00 -0.00 -0.03 -0.02 0.02 22 6 -0.06 0.01 0.05 -0.00 -0.00 0.00 0.00 -0.01 -0.00 23 1 -0.28 0.19 0.27 0.01 -0.01 -0.01 0.10 -0.08 -0.09 24 1 0.11 0.03 -0.10 0.01 0.00 -0.01 -0.31 -0.24 0.29 25 1 0.00 0.36 0.00 -0.00 0.00 0.00 0.00 0.68 0.00 26 1 -0.11 0.03 0.10 0.01 -0.00 -0.01 0.31 -0.24 -0.29 27 1 0.28 0.19 -0.27 0.01 0.01 -0.01 -0.10 -0.08 0.09 28 1 0.36 0.06 -0.23 -0.01 -0.00 -0.01 0.01 0.00 -0.01 29 1 -0.36 0.06 0.23 -0.01 0.00 -0.01 -0.01 0.00 0.01 49 50 51 A A A Frequencies -- 1192.7471 1209.9037 1215.3421 Red. masses -- 2.0522 1.1566 3.2018 Frc consts -- 1.7202 0.9975 2.7864 IR Inten -- 14.8530 1.2746 22.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 0.07 2 7 -0.00 -0.03 -0.00 0.01 -0.00 0.00 -0.11 0.00 -0.05 3 6 -0.08 0.04 -0.04 -0.00 0.00 -0.00 -0.04 0.00 -0.02 4 6 0.09 0.11 0.04 -0.01 -0.01 -0.00 0.16 0.13 0.07 5 6 0.08 -0.04 0.04 -0.00 -0.00 -0.00 0.07 0.06 0.03 6 6 -0.07 -0.02 -0.03 0.00 0.00 0.00 -0.09 -0.07 -0.04 7 6 0.07 -0.02 0.03 0.00 -0.00 0.00 -0.09 0.07 -0.04 8 6 -0.08 -0.04 -0.04 -0.00 0.00 -0.00 0.07 -0.06 0.03 9 6 -0.09 0.11 -0.04 -0.01 0.01 -0.00 0.16 -0.14 0.07 10 6 0.08 0.04 0.04 -0.00 -0.00 -0.00 -0.04 -0.00 -0.02 11 8 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.02 0.04 -0.01 12 1 -0.51 -0.04 -0.23 0.01 0.00 0.00 -0.24 -0.07 -0.11 13 1 0.21 -0.28 0.10 0.01 -0.02 0.01 -0.27 0.42 -0.12 14 1 -0.21 -0.28 -0.10 0.01 0.02 0.01 -0.27 -0.42 -0.12 15 1 0.51 -0.04 0.23 0.01 -0.00 0.00 -0.24 0.07 -0.11 16 8 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 17 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.09 -0.00 -0.09 18 6 -0.00 -0.00 0.00 -0.04 -0.03 0.03 0.01 -0.01 -0.01 19 6 0.00 -0.00 -0.00 0.04 -0.02 -0.03 -0.02 -0.03 0.02 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 21 6 -0.00 -0.00 0.00 0.04 0.02 -0.03 -0.02 0.03 0.02 22 6 0.00 -0.00 -0.00 -0.04 0.03 0.03 0.01 0.01 -0.01 23 1 0.01 -0.01 -0.01 -0.30 0.24 0.30 -0.14 0.13 0.13 24 1 -0.01 -0.01 0.01 0.32 0.24 -0.30 -0.04 0.02 0.03 25 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 26 1 0.01 -0.01 -0.01 0.32 -0.24 -0.30 -0.04 -0.02 0.03 27 1 -0.01 -0.01 0.01 -0.30 -0.24 0.30 -0.14 -0.13 0.13 28 1 -0.05 -0.00 0.01 0.02 -0.01 -0.00 -0.04 0.01 0.07 29 1 0.05 -0.00 -0.01 0.02 0.01 -0.00 -0.04 -0.01 0.07 52 53 54 A A A Frequencies -- 1230.9460 1316.9155 1332.2061 Red. masses -- 3.0044 1.6081 2.4921 Frc consts -- 2.6822 1.6431 2.6059 IR Inten -- 8.9736 1.0805 31.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.00 -0.09 -0.00 -0.03 -0.00 -0.00 -0.09 -0.00 2 7 -0.03 0.00 -0.02 0.00 0.04 0.00 0.00 0.16 0.00 3 6 -0.03 0.01 -0.01 -0.04 0.02 -0.02 0.03 -0.03 0.01 4 6 0.05 0.05 0.02 0.10 -0.06 0.04 -0.04 0.03 -0.02 5 6 0.03 0.02 0.01 0.06 0.03 0.03 -0.02 -0.01 -0.01 6 6 -0.03 -0.02 -0.01 -0.02 0.04 -0.01 0.00 -0.02 0.00 7 6 -0.03 0.02 -0.01 0.02 0.04 0.01 -0.00 -0.02 -0.00 8 6 0.03 -0.02 0.01 -0.06 0.03 -0.03 0.02 -0.01 0.01 9 6 0.05 -0.05 0.02 -0.10 -0.06 -0.04 0.04 0.03 0.02 10 6 -0.03 -0.01 -0.01 0.04 0.02 0.02 -0.03 -0.03 -0.01 11 8 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.00 12 1 -0.10 -0.02 -0.05 0.50 0.03 0.23 -0.20 -0.01 -0.09 13 1 -0.07 0.09 -0.03 0.19 -0.29 0.09 -0.09 0.14 -0.04 14 1 -0.07 -0.09 -0.03 -0.19 -0.29 -0.09 0.09 0.14 0.04 15 1 -0.10 0.02 -0.05 -0.50 0.03 -0.23 0.20 -0.01 0.09 16 8 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.00 17 6 -0.23 0.00 0.24 0.00 0.05 -0.00 0.00 0.19 -0.00 18 6 -0.03 0.01 0.03 -0.01 -0.02 0.01 -0.04 -0.06 0.04 19 6 0.06 0.07 -0.05 0.01 -0.01 -0.01 0.06 -0.06 -0.06 20 6 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.08 0.00 21 6 0.06 -0.07 -0.05 -0.01 -0.01 0.01 -0.06 -0.06 0.06 22 6 -0.03 -0.01 0.03 0.01 -0.02 -0.01 0.04 -0.06 -0.04 23 1 0.25 -0.26 -0.25 0.04 -0.05 -0.04 0.15 -0.15 -0.15 24 1 0.21 0.04 -0.19 0.04 0.03 -0.04 0.17 0.12 -0.16 25 1 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 26 1 0.21 -0.04 -0.19 -0.04 0.03 0.04 -0.17 0.12 0.16 27 1 0.25 0.26 -0.25 -0.04 -0.05 0.04 -0.15 -0.15 0.15 28 1 0.31 0.01 -0.13 -0.18 0.01 -0.04 -0.45 0.05 -0.15 29 1 0.31 -0.01 -0.13 0.18 0.01 0.04 0.45 0.05 0.15 55 56 57 A A A Frequencies -- 1363.9836 1373.0998 1386.3944 Red. masses -- 2.2431 2.9736 1.3379 Frc consts -- 2.4588 3.3032 1.5151 IR Inten -- 11.2080 527.1898 11.7915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.22 0.00 -0.01 -0.00 0.01 0.00 2 7 -0.00 -0.06 -0.00 0.23 -0.00 0.08 0.00 -0.09 0.00 3 6 -0.01 0.01 -0.00 -0.12 0.07 -0.06 -0.01 0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.02 0.04 -0.01 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.04 -0.01 0.02 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 10 6 0.01 0.01 0.00 -0.12 -0.07 -0.06 0.01 0.01 0.00 11 8 -0.00 0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 -0.00 12 1 0.02 0.00 0.01 -0.06 -0.01 -0.03 0.02 0.00 0.01 13 1 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.02 0.00 14 1 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 -0.02 -0.00 15 1 -0.02 0.00 -0.01 -0.06 0.01 -0.03 -0.02 0.00 -0.01 16 8 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 0.02 0.00 17 6 0.00 0.04 -0.00 0.04 -0.00 -0.01 0.00 0.09 -0.00 18 6 -0.12 -0.07 0.11 0.00 0.01 -0.01 0.00 0.01 -0.01 19 6 0.07 -0.04 -0.06 -0.01 -0.01 0.01 0.05 -0.04 -0.04 20 6 0.00 0.17 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 21 6 -0.07 -0.04 0.06 -0.01 0.01 0.01 -0.05 -0.04 0.04 22 6 0.12 -0.07 -0.11 0.00 -0.01 -0.01 -0.00 0.01 0.01 23 1 -0.32 0.29 0.31 -0.00 0.01 0.03 0.20 -0.15 -0.19 24 1 -0.11 -0.07 0.10 -0.03 -0.01 0.02 0.21 0.15 -0.19 25 1 -0.00 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.22 0.00 26 1 0.11 -0.07 -0.10 -0.03 0.01 0.02 -0.21 0.15 0.19 27 1 0.32 0.29 -0.31 -0.00 -0.01 0.03 -0.20 -0.15 0.19 28 1 0.26 -0.01 0.02 0.63 -0.08 0.05 0.51 0.01 -0.03 29 1 -0.26 -0.01 -0.02 0.63 0.08 0.05 -0.51 0.01 0.03 58 59 60 A A A Frequencies -- 1399.8495 1428.7363 1493.4086 Red. masses -- 3.5317 2.5212 1.1108 Frc consts -- 4.0776 3.0322 1.4596 IR Inten -- 5.2248 291.0326 43.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.04 -0.08 -0.00 0.06 0.01 -0.00 -0.08 2 7 -0.09 0.00 -0.07 -0.16 0.00 -0.10 -0.02 0.00 -0.01 3 6 -0.01 0.01 -0.00 0.13 -0.06 0.06 0.01 -0.00 0.01 4 6 0.14 -0.12 0.06 -0.07 0.03 -0.03 -0.00 0.01 -0.00 5 6 -0.14 -0.00 -0.06 0.04 -0.00 0.02 -0.01 -0.00 -0.00 6 6 0.06 0.20 0.03 -0.02 -0.08 -0.01 0.00 -0.01 0.00 7 6 0.06 -0.20 0.03 -0.02 0.08 -0.01 0.00 0.01 0.00 8 6 -0.14 0.00 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.00 9 6 0.14 0.12 0.06 -0.07 -0.03 -0.03 -0.00 -0.01 -0.00 10 6 -0.01 -0.01 -0.00 0.13 0.06 0.06 0.01 0.00 0.01 11 8 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 12 1 0.03 0.00 0.02 0.05 0.00 0.02 0.04 0.00 0.02 13 1 -0.18 0.26 -0.08 0.09 -0.12 0.04 0.02 -0.02 0.01 14 1 -0.18 -0.26 -0.08 0.09 0.12 0.04 0.02 0.02 0.01 15 1 0.03 -0.00 0.02 0.05 -0.00 0.02 0.04 -0.00 0.02 16 8 -0.00 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 17 6 0.03 0.00 0.00 0.03 -0.00 0.01 -0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 23 1 -0.01 0.01 0.02 -0.02 0.02 0.04 -0.01 0.01 0.01 24 1 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.02 -0.01 0.02 25 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 26 1 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 0.01 0.02 27 1 -0.01 -0.01 0.02 -0.02 -0.02 0.04 -0.01 -0.01 0.01 28 1 0.53 -0.02 0.01 0.63 0.04 -0.08 0.03 -0.44 0.55 29 1 0.53 0.02 0.01 0.63 -0.04 -0.08 0.03 0.44 0.55 61 62 63 A A A Frequencies -- 1502.6988 1507.4382 1510.3295 Red. masses -- 2.1607 2.5491 2.3974 Frc consts -- 2.8747 3.4128 3.2220 IR Inten -- 8.4180 0.0047 10.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 2 7 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 3 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 4 6 0.00 -0.00 0.00 -0.07 -0.17 -0.03 0.10 -0.06 0.05 5 6 0.00 0.00 0.00 0.15 0.01 0.07 0.01 0.10 0.01 6 6 -0.00 -0.00 -0.00 -0.04 0.07 -0.02 -0.14 -0.12 -0.06 7 6 0.00 -0.00 0.00 -0.04 -0.07 -0.02 0.14 -0.12 0.06 8 6 -0.00 0.00 -0.00 0.15 -0.01 0.07 -0.01 0.10 -0.01 9 6 -0.00 -0.00 -0.00 -0.07 0.17 -0.03 -0.10 -0.06 -0.05 10 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 0.01 0.01 11 8 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.53 -0.01 -0.24 -0.02 0.12 -0.01 13 1 -0.01 0.02 -0.00 -0.19 0.19 -0.09 -0.22 0.60 -0.10 14 1 0.01 0.02 0.00 -0.19 -0.19 -0.09 0.22 0.60 0.10 15 1 0.00 0.00 0.00 -0.53 0.01 -0.24 0.02 0.12 0.01 16 8 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.00 0.00 17 6 -0.00 -0.17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.07 0.05 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.10 0.02 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.14 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.10 0.02 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.07 0.05 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.11 0.21 0.10 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 1 0.20 0.26 -0.18 -0.01 -0.00 0.01 -0.00 -0.01 0.00 25 1 0.00 0.62 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 26 1 -0.20 0.26 0.18 -0.01 0.00 0.01 0.00 -0.01 -0.00 27 1 0.11 0.21 -0.10 -0.00 -0.00 0.00 -0.00 -0.01 0.00 28 1 -0.20 -0.02 0.08 0.02 -0.06 0.07 0.02 -0.00 0.00 29 1 0.20 -0.02 -0.08 0.02 0.06 0.07 -0.02 -0.00 -0.00 64 65 66 A A A Frequencies -- 1544.8459 1642.4933 1659.5714 Red. masses -- 2.1907 5.5248 6.8566 Frc consts -- 3.0804 8.7816 11.1262 IR Inten -- 15.2802 3.2637 34.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 0.00 0.03 -0.00 -0.00 -0.00 0.00 2 7 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.05 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.10 0.13 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.33 0.03 -0.15 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.06 0.07 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.15 0.06 -0.07 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.33 0.04 0.15 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.28 -0.10 -0.13 10 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.05 -0.02 0.02 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.41 0.04 -0.19 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.17 -0.02 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.17 0.02 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.41 0.04 0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 17 6 -0.10 0.00 0.09 -0.00 -0.31 0.00 0.00 0.00 -0.00 18 6 0.05 0.10 -0.04 0.07 0.19 -0.07 -0.00 -0.00 0.00 19 6 0.08 -0.11 -0.08 0.05 -0.20 -0.05 0.00 0.00 -0.00 20 6 -0.08 -0.00 0.07 -0.00 0.36 0.00 -0.00 -0.00 0.00 21 6 0.08 0.11 -0.08 -0.05 -0.20 0.05 0.00 0.00 -0.00 22 6 0.05 -0.10 -0.04 -0.07 0.19 0.07 0.00 -0.00 -0.00 23 1 -0.30 0.16 0.28 0.21 -0.02 -0.20 -0.00 0.00 0.00 24 1 -0.32 -0.20 0.29 0.18 -0.05 -0.16 -0.00 0.00 0.00 25 1 -0.09 0.00 0.08 -0.00 -0.48 0.00 -0.00 0.00 0.00 26 1 -0.32 0.20 0.29 -0.18 -0.05 0.16 0.00 0.00 -0.00 27 1 -0.30 -0.16 0.28 -0.21 -0.02 0.20 0.00 0.00 -0.00 28 1 0.01 0.05 -0.08 -0.16 -0.02 0.08 -0.01 -0.00 -0.00 29 1 0.01 -0.05 -0.08 0.16 -0.02 -0.08 0.01 -0.00 0.00 67 68 69 A A A Frequencies -- 1660.2885 1661.3013 1764.8881 Red. masses -- 6.7671 5.7085 12.8606 Frc consts -- 10.9905 9.2826 23.6019 IR Inten -- 6.4398 0.3938 1096.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.02 0.00 -0.02 0.00 0.03 0.00 2 7 0.02 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.07 0.00 3 6 0.05 -0.00 0.02 0.02 0.00 0.01 0.23 0.53 0.11 4 6 -0.13 0.31 -0.06 -0.05 0.11 -0.02 0.01 -0.08 0.01 5 6 0.07 -0.16 0.03 0.02 -0.06 0.01 -0.04 0.02 -0.02 6 6 0.06 0.28 0.03 0.02 0.10 0.01 0.02 0.00 0.01 7 6 0.06 -0.28 0.03 0.02 -0.10 0.01 -0.02 0.00 -0.01 8 6 0.07 0.16 0.03 0.02 0.06 0.01 0.04 0.02 0.02 9 6 -0.13 -0.31 -0.06 -0.05 -0.11 -0.02 -0.01 -0.08 -0.01 10 6 0.05 0.00 0.02 0.02 -0.00 0.01 -0.23 0.53 -0.11 11 8 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.13 -0.34 0.06 12 1 -0.08 0.18 -0.04 -0.03 0.07 -0.01 -0.03 0.03 -0.01 13 1 -0.24 0.28 -0.11 -0.09 0.10 -0.04 -0.02 0.01 -0.01 14 1 -0.24 -0.28 -0.11 -0.09 -0.10 -0.04 0.02 0.01 0.01 15 1 -0.08 -0.18 -0.04 -0.03 -0.07 -0.01 0.03 0.03 0.01 16 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.13 -0.34 -0.06 17 6 0.07 0.00 -0.06 -0.15 -0.00 0.14 -0.00 -0.01 -0.00 18 6 -0.09 -0.04 0.08 0.20 0.08 -0.19 0.00 0.01 -0.00 19 6 0.08 -0.03 -0.08 -0.19 0.06 0.17 -0.00 -0.00 -0.00 20 6 -0.04 0.00 0.04 0.10 0.00 -0.09 -0.00 0.01 0.00 21 6 0.08 0.03 -0.08 -0.19 -0.06 0.17 0.00 -0.00 0.00 22 6 -0.09 0.04 0.08 0.20 -0.08 -0.19 -0.00 0.01 0.00 23 1 0.10 -0.11 -0.09 -0.22 0.26 0.21 0.03 -0.01 -0.01 24 1 -0.07 -0.09 0.06 0.16 0.22 -0.15 0.00 -0.00 -0.01 25 1 -0.05 -0.00 0.04 0.11 0.00 -0.10 -0.00 -0.01 0.00 26 1 -0.07 0.09 0.06 0.16 -0.22 -0.15 -0.00 -0.00 0.01 27 1 0.10 0.11 -0.09 -0.22 -0.26 0.21 -0.03 -0.01 0.01 28 1 0.01 -0.00 0.01 0.01 0.01 -0.03 0.06 0.01 0.04 29 1 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.06 0.01 -0.04 70 71 72 A A A Frequencies -- 1827.7838 3098.8457 3150.4562 Red. masses -- 12.4915 1.0590 1.1072 Frc consts -- 24.5875 5.9914 6.4747 IR Inten -- 139.6539 26.5137 3.1886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.07 0.00 -0.10 0.00 2 7 0.03 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.20 -0.55 -0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.04 0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.20 0.55 -0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 0.12 -0.32 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 8 0.12 0.32 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 27 1 0.02 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 28 1 0.11 -0.07 0.06 0.04 0.58 0.40 0.04 0.57 0.41 29 1 0.11 0.07 0.06 0.04 -0.58 0.40 -0.04 0.57 -0.41 73 74 75 A A A Frequencies -- 3184.9880 3190.6703 3198.1547 Red. masses -- 1.0851 1.0875 1.0912 Frc consts -- 6.4856 6.5230 6.5757 IR Inten -- 1.5418 1.0957 23.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.01 0.02 0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.02 19 6 -0.02 -0.04 0.01 0.01 0.04 -0.01 -0.00 0.00 0.00 20 6 0.03 -0.00 -0.03 0.00 -0.00 -0.00 0.04 0.00 -0.04 21 6 -0.02 0.04 0.01 -0.01 0.04 0.01 -0.00 -0.00 0.00 22 6 -0.01 -0.02 0.01 -0.02 -0.04 0.01 0.02 0.04 -0.02 23 1 0.11 0.27 -0.10 0.19 0.44 -0.17 -0.21 -0.49 0.19 24 1 0.19 -0.44 -0.17 0.18 -0.42 -0.16 0.01 -0.01 -0.01 25 1 -0.40 0.00 0.37 -0.00 0.00 0.00 -0.44 0.00 0.41 26 1 0.19 0.44 -0.17 -0.18 -0.42 0.16 0.01 0.02 -0.01 27 1 0.11 -0.27 -0.10 -0.19 0.44 0.17 -0.21 0.49 0.19 28 1 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 29 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 76 77 78 A A A Frequencies -- 3204.2300 3204.6530 3212.7910 Red. masses -- 1.0946 1.0871 1.0980 Frc consts -- 6.6217 6.5777 6.6777 IR Inten -- 52.8849 0.7230 23.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.04 0.03 -0.02 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.04 0.03 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 0.27 0.00 0.00 0.01 -0.00 13 1 0.00 0.00 0.00 -0.52 -0.32 -0.24 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.52 -0.32 0.24 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 0.27 -0.00 0.00 -0.01 -0.00 16 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.01 19 6 -0.02 -0.04 0.02 -0.00 -0.00 0.00 -0.02 -0.04 0.01 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.00 0.04 21 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 -0.02 0.04 0.01 22 6 -0.02 -0.04 0.02 -0.00 -0.00 0.00 0.01 0.02 -0.01 23 1 0.18 0.42 -0.16 0.00 0.00 -0.00 -0.11 -0.25 0.10 24 1 -0.19 0.44 0.17 -0.00 0.00 0.00 0.18 -0.43 -0.16 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.43 -0.00 -0.39 26 1 0.19 0.44 -0.17 0.00 0.00 -0.00 0.18 0.43 -0.16 27 1 -0.18 0.42 0.16 -0.00 0.00 0.00 -0.11 0.25 0.10 28 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3214.4320 3222.4193 3227.5595 Red. masses -- 1.0900 1.0938 1.0970 Frc consts -- 6.6356 6.6921 6.7332 IR Inten -- 6.9935 17.4847 22.5181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.04 0.00 -0.00 -0.06 -0.00 0.00 0.04 0.00 6 6 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.04 0.02 -0.02 7 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 8 6 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.50 -0.00 -0.00 0.65 -0.00 -0.00 0.50 -0.00 13 1 0.39 0.25 0.18 0.21 0.13 0.10 0.40 0.25 0.18 14 1 0.39 -0.25 0.18 -0.21 0.13 -0.10 0.40 -0.25 0.18 15 1 -0.00 0.50 -0.00 0.00 0.65 0.00 -0.00 -0.50 -0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 Molecular mass: 237.07898 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1946.329450 7183.887438 7951.213478 X 0.999999 0.000000 0.001619 Y -0.000000 1.000000 0.000002 Z -0.001619 -0.000002 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04450 0.01206 0.01089 Rotational constants (GHZ): 0.92725 0.25122 0.22698 Zero-point vibrational energy 593399.1 (Joules/Mol) 141.82580 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.95 49.05 54.75 151.52 201.39 (Kelvin) 243.06 279.77 294.94 362.89 421.50 512.12 512.73 598.98 599.68 654.69 674.06 764.99 770.04 858.86 908.40 912.67 978.06 1011.36 1025.45 1032.28 1045.99 1119.98 1128.53 1150.55 1201.32 1224.85 1243.62 1310.48 1348.28 1371.35 1402.70 1406.08 1411.31 1446.59 1459.66 1463.91 1499.05 1520.58 1575.73 1588.43 1636.35 1707.48 1709.84 1716.10 1740.78 1748.61 1771.06 1894.75 1916.75 1962.47 1975.58 1994.71 2014.07 2055.63 2148.68 2162.05 2168.87 2173.03 2222.69 2363.18 2387.75 2388.78 2390.24 2539.28 2629.77 4458.55 4532.80 4582.49 4590.66 4601.43 4610.17 4610.78 4622.49 4624.85 4636.34 4643.74 Zero-point correction= 0.226014 (Hartree/Particle) Thermal correction to Energy= 0.239867 Thermal correction to Enthalpy= 0.240811 Thermal correction to Gibbs Free Energy= 0.182448 Sum of electronic and zero-point Energies= -783.243698 Sum of electronic and thermal Energies= -783.229845 Sum of electronic and thermal Enthalpies= -783.228901 Sum of electronic and thermal Free Energies= -783.287264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 150.519 54.310 122.836 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.291 Rotational 0.889 2.981 33.075 Vibrational 148.741 48.348 47.470 Vibration 1 0.593 1.987 8.073 Vibration 2 0.594 1.983 5.576 Vibration 3 0.594 1.982 5.358 Vibration 4 0.605 1.945 3.354 Vibration 5 0.615 1.913 2.804 Vibration 6 0.625 1.881 2.447 Vibration 7 0.635 1.848 2.185 Vibration 8 0.640 1.833 2.088 Vibration 9 0.664 1.759 1.715 Vibration 10 0.688 1.687 1.457 Vibration 11 0.731 1.563 1.140 Vibration 12 0.732 1.562 1.138 Vibration 13 0.780 1.435 0.905 Vibration 14 0.780 1.434 0.903 Vibration 15 0.813 1.350 0.781 Vibration 16 0.826 1.320 0.742 Vibration 17 0.887 1.180 0.583 Vibration 18 0.890 1.172 0.576 Vibration 19 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.120171D-83 -83.920202 -193.233405 Total V=0 0.109355D+21 20.038837 46.141127 Vib (Bot) 0.221899D-98 -98.653845 -227.158874 Vib (Bot) 1 0.213762D+02 1.329930 3.062277 Vib (Bot) 2 0.607211D+01 0.783339 1.803706 Vib (Bot) 3 0.543835D+01 0.735467 1.693475 Vib (Bot) 4 0.194672D+01 0.289304 0.666147 Vib (Bot) 5 0.145267D+01 0.162168 0.373406 Vib (Bot) 6 0.119333D+01 0.076761 0.176748 Vib (Bot) 7 0.102757D+01 0.011810 0.027193 Vib (Bot) 8 0.970797D+00 -0.012871 -0.029637 Vib (Bot) 9 0.772987D+00 -0.111828 -0.257493 Vib (Bot) 10 0.651710D+00 -0.185946 -0.428156 Vib (Bot) 11 0.516329D+00 -0.287073 -0.661011 Vib (Bot) 12 0.515574D+00 -0.287709 -0.662474 Vib (Bot) 13 0.422962D+00 -0.373698 -0.860472 Vib (Bot) 14 0.422312D+00 -0.374367 -0.862012 Vib (Bot) 15 0.375321D+00 -0.425597 -0.979973 Vib (Bot) 16 0.360488D+00 -0.443109 -1.020295 Vib (Bot) 17 0.300313D+00 -0.522427 -1.202932 Vib (Bot) 18 0.297370D+00 -0.526703 -1.212779 Vib (Bot) 19 0.250929D+00 -0.600449 -1.382584 Vib (V=0) 0.201927D+06 5.305193 12.215659 Vib (V=0) 1 0.218820D+02 1.340087 3.085665 Vib (V=0) 2 0.659266D+01 0.819061 1.885957 Vib (V=0) 3 0.596128D+01 0.775340 1.785286 Vib (V=0) 4 0.250991D+01 0.399658 0.920246 Vib (V=0) 5 0.203631D+01 0.308845 0.711142 Vib (V=0) 6 0.179385D+01 0.253785 0.584362 Vib (V=0) 7 0.164276D+01 0.215573 0.496375 Vib (V=0) 8 0.159199D+01 0.201941 0.464986 Vib (V=0) 9 0.142060D+01 0.152473 0.351081 Vib (V=0) 10 0.132142D+01 0.121040 0.278705 Vib (V=0) 11 0.121875D+01 0.085913 0.197822 Vib (V=0) 12 0.121820D+01 0.085720 0.197378 Vib (V=0) 13 0.115490D+01 0.062545 0.144016 Vib (V=0) 14 0.115448D+01 0.062387 0.143652 Vib (V=0) 15 0.112519D+01 0.051227 0.117954 Vib (V=0) 16 0.111640D+01 0.047821 0.110111 Vib (V=0) 17 0.108326D+01 0.034731 0.079971 Vib (V=0) 18 0.108175D+01 0.034125 0.078577 Vib (V=0) 19 0.105943D+01 0.025074 0.057734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.143481D+09 8.156793 18.781711 Rotational 0.377442D+07 6.576850 15.143757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000873 0.000000338 0.000002560 2 7 -0.000006999 -0.000002335 -0.000002296 3 6 0.000008416 0.000002738 0.000006528 4 6 -0.000004166 -0.000001332 -0.000002526 5 6 0.000000365 0.000001432 0.000001130 6 6 -0.000000165 0.000001599 0.000000027 7 6 -0.000001227 0.000000901 -0.000000153 8 6 -0.000000779 0.000000683 0.000000622 9 6 0.000001101 0.000002790 0.000006164 10 6 0.000004199 0.000000714 -0.000007311 11 8 -0.000000951 -0.000000570 0.000001074 12 1 -0.000000607 0.000001051 0.000000619 13 1 -0.000001015 0.000001478 0.000000221 14 1 -0.000001105 0.000001281 0.000000267 15 1 -0.000000909 0.000000683 0.000000421 16 8 -0.000003710 -0.000001292 -0.000000155 17 6 -0.000003439 -0.000005069 -0.000002821 18 6 0.000000505 0.000003083 -0.000001229 19 6 0.000004753 -0.000001868 0.000000831 20 6 -0.000002763 -0.000003414 -0.000001225 21 6 0.000000068 0.000003210 -0.000001834 22 6 0.000004943 -0.000001597 0.000001591 23 1 -0.000000287 -0.000000275 -0.000000107 24 1 0.000001081 -0.000001042 -0.000000864 25 1 0.000001079 -0.000000863 -0.000001623 26 1 0.000000474 -0.000000912 -0.000000678 27 1 -0.000000067 -0.000000763 -0.000000060 28 1 0.000000118 0.000000115 0.000000205 29 1 0.000000214 -0.000000762 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008416 RMS 0.000002463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005413 RMS 0.000001036 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 --- 0.00023 0.00295 0.00480 0.00952 0.01483 Eigenvalues --- 0.01515 0.01627 0.01652 0.01737 0.01761 Eigenvalues --- 0.01772 0.01977 0.02078 0.02329 0.02383 Eigenvalues --- 0.02514 0.02583 0.02690 0.02772 0.02799 Eigenvalues --- 0.02852 0.02970 0.04174 0.04475 0.05130 Eigenvalues --- 0.05945 0.09130 0.10805 0.10888 0.10948 Eigenvalues --- 0.11562 0.12070 0.12313 0.12496 0.12562 Eigenvalues --- 0.13020 0.13136 0.15649 0.16032 0.18434 Eigenvalues --- 0.18749 0.18767 0.19099 0.19478 0.19493 Eigenvalues --- 0.19956 0.20652 0.21650 0.22139 0.22850 Eigenvalues --- 0.25407 0.27367 0.29016 0.29243 0.31605 Eigenvalues --- 0.32303 0.32304 0.34564 0.35023 0.35857 Eigenvalues --- 0.35965 0.36163 0.36196 0.36275 0.36292 Eigenvalues --- 0.36342 0.36595 0.36625 0.37025 0.39977 Eigenvalues --- 0.41427 0.41732 0.41918 0.45883 0.46985 Eigenvalues --- 0.47162 0.47572 0.51014 0.51127 0.82934 Eigenvalues --- 0.84640 Angle between quadratic step and forces= 72.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008214 RMS(Int)= 0.00000000 Iteration 2 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 2.76825 -0.00000 0.00000 -0.00000 -0.00000 2.76825 R2 2.86806 -0.00000 0.00000 -0.00000 -0.00000 2.86806 R3 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R4 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R5 2.64906 0.00001 0.00000 0.00003 0.00003 2.64908 R6 2.64910 -0.00000 0.00000 -0.00002 -0.00002 2.64908 R7 2.81802 -0.00000 0.00000 -0.00001 -0.00001 2.81801 R8 2.30317 -0.00000 0.00000 -0.00001 -0.00001 2.30316 R9 2.62082 0.00000 0.00000 0.00000 0.00000 2.62082 R10 2.64152 -0.00000 0.00000 -0.00001 -0.00001 2.64152 R11 2.65028 -0.00000 0.00000 -0.00000 -0.00000 2.65028 R12 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05114 R13 2.64647 0.00000 0.00000 0.00000 0.00000 2.64647 R14 2.05181 -0.00000 0.00000 -0.00000 -0.00000 2.05181 R15 2.65028 -0.00000 0.00000 -0.00000 -0.00000 2.65028 R16 2.05181 -0.00000 0.00000 -0.00000 -0.00000 2.05181 R17 2.62082 0.00000 0.00000 0.00000 0.00000 2.62082 R18 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05114 R19 2.81799 0.00001 0.00000 0.00002 0.00002 2.81801 R20 2.30316 0.00000 0.00000 0.00000 0.00000 2.30316 R21 2.64764 0.00000 0.00000 0.00001 0.00001 2.64765 R22 2.64767 -0.00000 0.00000 -0.00001 -0.00001 2.64765 R23 2.63859 -0.00000 0.00000 -0.00001 -0.00001 2.63858 R24 2.05384 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R25 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R26 2.05358 -0.00000 0.00000 -0.00000 -0.00000 2.05358 R27 2.64042 -0.00000 0.00000 -0.00001 -0.00001 2.64041 R28 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R29 2.63857 0.00000 0.00000 0.00001 0.00001 2.63858 R30 2.05358 -0.00000 0.00000 -0.00000 -0.00000 2.05358 R31 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A1 1.97866 0.00000 0.00000 0.00001 0.00001 1.97867 A2 1.86136 -0.00000 0.00000 0.00000 0.00000 1.86136 A3 1.86136 -0.00000 0.00000 0.00000 0.00000 1.86136 A4 1.93223 -0.00000 0.00000 -0.00001 -0.00001 1.93221 A5 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A6 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A7 2.16366 -0.00000 0.00000 -0.00000 -0.00000 2.16366 A8 2.16366 0.00000 0.00000 0.00000 0.00000 2.16366 A9 1.95584 -0.00000 0.00000 0.00000 0.00000 1.95584 A10 1.84749 -0.00000 0.00000 -0.00000 -0.00000 1.84749 A11 2.18222 -0.00000 0.00000 -0.00001 -0.00001 2.18221 A12 2.25346 0.00000 0.00000 0.00001 0.00001 2.25347 A13 2.27501 -0.00000 0.00000 -0.00001 -0.00001 2.27500 A14 1.88697 0.00000 0.00000 0.00001 0.00001 1.88698 A15 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A16 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04866 A17 2.11642 0.00000 0.00000 0.00000 0.00000 2.11643 A18 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A19 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A20 2.08614 0.00000 0.00000 0.00000 0.00000 2.08614 A21 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A22 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A23 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A24 2.08614 -0.00000 0.00000 -0.00000 -0.00000 2.08614 A25 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04866 A26 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A27 2.11642 0.00000 0.00000 0.00000 0.00000 2.11643 A28 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A29 1.88698 -0.00000 0.00000 -0.00000 -0.00000 1.88698 A30 2.27499 0.00000 0.00000 0.00000 0.00000 2.27500 A31 1.84749 0.00000 0.00000 0.00000 0.00000 1.84749 A32 2.18220 0.00000 0.00000 0.00001 0.00001 2.18221 A33 2.25348 -0.00000 0.00000 -0.00001 -0.00001 2.25347 A34 2.10232 -0.00000 0.00000 -0.00001 -0.00001 2.10230 A35 2.10228 0.00000 0.00000 0.00002 0.00002 2.10230 A36 2.07855 -0.00000 0.00000 -0.00000 -0.00000 2.07855 A37 2.10290 0.00000 0.00000 0.00000 0.00000 2.10291 A38 2.08404 -0.00000 0.00000 -0.00001 -0.00001 2.08404 A39 2.09623 -0.00000 0.00000 0.00000 0.00000 2.09624 A40 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A41 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A42 2.09635 0.00000 0.00000 -0.00000 -0.00000 2.09635 A43 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A44 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646 A45 2.09645 0.00000 0.00000 0.00000 0.00000 2.09646 A46 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A47 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A48 2.09097 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A49 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A50 2.08403 0.00000 0.00000 0.00001 0.00001 2.08404 A51 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09624 D1 -1.56683 0.00000 0.00000 -0.00006 -0.00006 -1.56689 D2 1.56685 0.00000 0.00000 0.00005 0.00005 1.56689 D3 0.56407 -0.00000 0.00000 -0.00007 -0.00007 0.56399 D4 -2.58544 0.00000 0.00000 0.00004 0.00004 -2.58540 D5 2.58547 -0.00000 0.00000 -0.00007 -0.00007 2.58540 D6 -0.56403 0.00000 0.00000 0.00004 0.00004 -0.56400 D7 1.56638 -0.00000 0.00000 -0.00008 -0.00008 1.56631 D8 -1.56625 0.00000 0.00000 -0.00007 -0.00007 -1.56631 D9 -0.52455 -0.00000 0.00000 -0.00008 -0.00008 -0.52462 D10 2.62601 -0.00000 0.00000 -0.00007 -0.00007 2.62594 D11 -2.62588 0.00000 0.00000 -0.00007 -0.00007 -2.62595 D12 0.52467 0.00000 0.00000 -0.00006 -0.00006 0.52462 D13 3.13737 0.00000 0.00000 0.00006 0.00006 3.13743 D14 -0.01014 0.00000 0.00000 0.00008 0.00008 -0.01006 D15 0.00286 -0.00000 0.00000 -0.00003 -0.00003 0.00282 D16 3.13854 0.00000 0.00000 -0.00002 -0.00002 3.13852 D17 -3.13737 0.00000 0.00000 -0.00006 -0.00006 -3.13743 D18 0.01012 -0.00000 0.00000 -0.00006 -0.00006 0.01006 D19 -0.00286 0.00000 0.00000 0.00004 0.00004 -0.00282 D20 -3.13856 0.00000 0.00000 0.00004 0.00004 -3.13852 D21 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D22 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 D23 0.00184 -0.00000 0.00000 -0.00001 -0.00001 0.00183 D24 -3.13703 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D25 -3.13952 0.00000 0.00000 0.00001 0.00001 -3.13951 D26 0.00208 0.00000 0.00000 0.00001 0.00001 0.00208 D27 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D28 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D32 -3.13917 0.00000 0.00000 0.00002 0.00002 -3.13915 D33 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D34 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D35 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D36 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D38 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D39 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14139 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D42 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D43 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D44 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D45 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D46 3.13953 -0.00000 0.00000 -0.00002 -0.00002 3.13951 D47 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D48 -0.00206 -0.00000 0.00000 -0.00002 -0.00002 -0.00208 D49 0.00169 -0.00000 0.00000 -0.00003 -0.00003 0.00166 D50 3.13706 -0.00000 0.00000 -0.00003 -0.00003 3.13703 D51 -3.13719 -0.00000 0.00000 -0.00001 -0.00001 -3.13720 D52 -0.00182 0.00000 0.00000 -0.00001 -0.00001 -0.00183 D53 -3.13465 0.00000 0.00000 -0.00000 -0.00000 -3.13465 D54 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D55 -0.00190 -0.00000 0.00000 -0.00001 -0.00001 -0.00191 D56 3.13567 -0.00000 0.00000 -0.00001 -0.00001 3.13566 D57 3.13465 0.00000 0.00000 0.00000 0.00000 3.13465 D58 -0.00292 0.00000 0.00000 0.00001 0.00001 -0.00291 D59 0.00189 0.00000 0.00000 0.00001 0.00001 0.00191 D60 -3.13567 0.00000 0.00000 0.00002 0.00002 -3.13566 D61 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D63 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13711 D64 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D65 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D66 -3.13802 0.00000 0.00000 0.00001 0.00001 -3.13801 D67 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D68 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D69 -0.00108 -0.00000 0.00000 -0.00001 -0.00001 -0.00109 D70 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D71 3.13802 -0.00000 0.00000 -0.00001 -0.00001 3.13801 D72 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 D73 -0.00042 -0.00000 0.00000 -0.00001 -0.00001 -0.00042 D74 3.13712 -0.00000 0.00000 -0.00001 -0.00001 3.13711 D75 3.13770 -0.00000 0.00000 -0.00001 -0.00001 3.13769 D76 -0.00795 -0.00000 0.00000 -0.00001 -0.00001 -0.00796 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.592046D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4649 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5177 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4912 -DE/DX = 0.0 ! ! R8 R(3,16) 1.2188 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4025 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0854 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4005 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0858 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4025 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0858 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3869 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0854 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4912 -DE/DX = 0.0 ! ! R20 R(10,11) 1.2188 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4011 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4011 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3963 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0868 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3972 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0867 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3972 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3963 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0867 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.3687 -DE/DX = 0.0 ! ! A2 A(2,1,28) 106.6481 -DE/DX = 0.0 ! ! A3 A(2,1,29) 106.6482 -DE/DX = 0.0 ! ! A4 A(17,1,28) 110.7084 -DE/DX = 0.0 ! ! A5 A(17,1,29) 110.7077 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.5233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.9687 -DE/DX = 0.0 ! ! A8 A(1,2,10) 123.9684 -DE/DX = 0.0 ! ! A9 A(3,2,10) 112.0616 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8535 -DE/DX = 0.0 ! ! A11 A(2,3,16) 125.032 -DE/DX = 0.0 ! ! A12 A(4,3,16) 129.1135 -DE/DX = 0.0 ! ! A13 A(3,4,5) 130.3482 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.1154 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.5362 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.38 -DE/DX = 0.0 ! ! A17 A(4,5,15) 121.2622 -DE/DX = 0.0 ! ! A18 A(6,5,15) 121.3578 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0838 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.5269 -DE/DX = 0.0 ! ! A21 A(7,6,14) 119.3893 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.0837 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.3892 -DE/DX = 0.0 ! ! A24 A(8,7,13) 119.5271 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.3799 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.358 -DE/DX = 0.0 ! ! A27 A(9,8,12) 121.2621 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.5363 -DE/DX = 0.0 ! ! A29 A(4,9,10) 108.116 -DE/DX = 0.0 ! ! A30 A(8,9,10) 130.3475 -DE/DX = 0.0 ! ! A31 A(2,10,9) 105.8533 -DE/DX = 0.0 ! ! A32 A(2,10,11) 125.0308 -DE/DX = 0.0 ! ! A33 A(9,10,11) 129.1149 -DE/DX = 0.0 ! ! A34 A(1,17,18) 120.4538 -DE/DX = 0.0 ! ! A35 A(1,17,22) 120.452 -DE/DX = 0.0 ! ! A36 A(18,17,22) 119.0922 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.4875 -DE/DX = 0.0 ! ! A38 A(17,18,27) 119.4068 -DE/DX = 0.0 ! ! A39 A(19,18,27) 120.1053 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.0846 -DE/DX = 0.0 ! ! A41 A(18,19,26) 119.803 -DE/DX = 0.0 ! ! A42 A(20,19,26) 120.1121 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.7635 -DE/DX = 0.0 ! ! A44 A(19,20,25) 120.1184 -DE/DX = 0.0 ! ! A45 A(21,20,25) 120.118 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.0844 -DE/DX = 0.0 ! ! A47 A(20,21,24) 120.1118 -DE/DX = 0.0 ! ! A48 A(22,21,24) 119.8035 -DE/DX = 0.0 ! ! A49 A(17,22,21) 120.4877 -DE/DX = 0.0 ! ! A50 A(17,22,23) 119.4059 -DE/DX = 0.0 ! ! A51 A(21,22,23) 120.106 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -89.7728 -DE/DX = 0.0 ! ! D2 D(17,1,2,10) 89.7737 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 32.3186 -DE/DX = 0.0 ! ! D4 D(28,1,2,10) -148.1349 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 148.1367 -DE/DX = 0.0 ! ! D6 D(29,1,2,10) -32.3168 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 89.7472 -DE/DX = 0.0 ! ! D8 D(2,1,17,22) -89.7394 -DE/DX = 0.0 ! ! D9 D(28,1,17,18) -30.0542 -DE/DX = 0.0 ! ! D10 D(28,1,17,22) 150.4592 -DE/DX = 0.0 ! ! D11 D(29,1,17,18) -150.4518 -DE/DX = 0.0 ! ! D12 D(29,1,17,22) 30.0616 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.7578 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -0.5808 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 0.1637 -DE/DX = 0.0 ! ! D16 D(10,2,3,16) 179.825 -DE/DX = 0.0 ! ! D17 D(1,2,10,9) -179.7582 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) 0.5797 -DE/DX = 0.0 ! ! D19 D(3,2,10,9) -0.164 -DE/DX = 0.0 ! ! D20 D(3,2,10,11) -179.8261 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 179.748 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) -0.0958 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 0.1054 -DE/DX = 0.0 ! ! D24 D(16,3,4,9) -179.7384 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -179.8813 -DE/DX = 0.0 ! ! D26 D(3,4,5,15) 0.119 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -0.0554 -DE/DX = 0.0 ! ! D28 D(9,4,5,15) 179.9448 -DE/DX = 0.0 ! ! D29 D(3,4,9,8) 179.8602 -DE/DX = 0.0 ! ! D30 D(3,4,9,10) -0.0006 -DE/DX = 0.0 ! ! D31 D(5,4,9,8) -0.0002 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) -179.861 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0553 -DE/DX = 0.0 ! ! D34 D(4,5,6,14) -179.9563 -DE/DX = 0.0 ! ! D35 D(15,5,6,7) -179.9449 -DE/DX = 0.0 ! ! D36 D(15,5,6,14) 0.0434 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.0002 -DE/DX = 0.0 ! ! D38 D(5,6,7,13) 179.9882 -DE/DX = 0.0 ! ! D39 D(14,6,7,8) -179.9885 -DE/DX = 0.0 ! ! D40 D(14,6,7,13) -0.0002 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -0.0551 -DE/DX = 0.0 ! ! D42 D(6,7,8,12) 179.945 -DE/DX = 0.0 ! ! D43 D(13,7,8,9) 179.9565 -DE/DX = 0.0 ! ! D44 D(13,7,8,12) -0.0434 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) 0.0556 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) 179.882 -DE/DX = 0.0 ! ! D47 D(12,8,9,4) -179.9445 -DE/DX = 0.0 ! ! D48 D(12,8,9,10) -0.1181 -DE/DX = 0.0 ! ! D49 D(4,9,10,2) 0.0968 -DE/DX = 0.0 ! ! D50 D(4,9,10,11) 179.7402 -DE/DX = 0.0 ! ! D51 D(8,9,10,2) -179.7475 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) -0.1041 -DE/DX = 0.0 ! ! D53 D(1,17,18,19) -179.6021 -DE/DX = 0.0 ! ! D54 D(1,17,18,27) 0.1671 -DE/DX = 0.0 ! ! D55 D(22,17,18,19) -0.1086 -DE/DX = 0.0 ! ! D56 D(22,17,18,27) 179.6606 -DE/DX = 0.0 ! ! D57 D(1,17,22,21) 179.602 -DE/DX = 0.0 ! ! D58 D(1,17,22,23) -0.1672 -DE/DX = 0.0 ! ! D59 D(18,17,22,21) 0.1084 -DE/DX = 0.0 ! ! D60 D(18,17,22,23) -179.6607 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) 0.0241 -DE/DX = 0.0 ! ! D62 D(17,18,19,26) -179.7762 -DE/DX = 0.0 ! ! D63 D(27,18,19,20) -179.7435 -DE/DX = 0.0 ! ! D64 D(27,18,19,26) 0.4562 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 0.0618 -DE/DX = 0.0 ! ! D66 D(18,19,20,25) -179.7953 -DE/DX = 0.0 ! ! D67 D(26,19,20,21) 179.8615 -DE/DX = 0.0 ! ! D68 D(26,19,20,25) 0.0044 -DE/DX = 0.0 ! ! D69 D(19,20,21,22) -0.0619 -DE/DX = 0.0 ! ! D70 D(19,20,21,24) -179.8619 -DE/DX = 0.0 ! ! D71 D(25,20,21,22) 179.7951 -DE/DX = 0.0 ! ! D72 D(25,20,21,24) -0.0049 -DE/DX = 0.0 ! ! D73 D(20,21,22,17) -0.0238 -DE/DX = 0.0 ! ! D74 D(20,21,22,23) 179.7437 -DE/DX = 0.0 ! ! D75 D(24,21,22,17) 179.7768 -DE/DX = 0.0 ! ! D76 D(24,21,22,23) -0.4557 -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 0.126752D+01 0.322172D+01 0.107465D+02 x -0.190865D+00 -0.485131D+00 -0.161822D+01 y 0.427266D-02 0.108600D-01 0.362251D-01 z 0.125306D+01 0.318496D+01 0.106239D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.207735D+03 0.307831D+02 0.342508D+02 aniso 0.121084D+03 0.179428D+02 0.199640D+02 xx 0.211456D+03 0.313346D+02 0.348644D+02 yx 0.524587D+02 0.777358D+01 0.864928D+01 yy 0.179689D+03 0.266272D+02 0.296267D+02 zx 0.231281D+02 0.342723D+01 0.381330D+01 zy -0.300704D+02 -0.445597D+01 -0.495794D+01 zz 0.232059D+03 0.343876D+02 0.382613D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.64395050 0.32086667 0.05763154 7 0.75794056 0.15093010 2.81831217 6 2.63951391 1.28971689 4.29491462 6 2.01731145 0.64436793 6.96654706 6 3.24757926 1.27099820 9.19420422 6 2.20215095 0.37320285 11.45805597 6 0.00321652 -1.09938077 11.45819200 6 -1.22520454 -1.72432827 9.19447895 6 -0.17751554 -0.82545569 6.96668203 6 -1.01142236 -1.15519634 4.29517934 8 -2.82612134 -2.30970441 3.47144957 1 -2.92892853 -2.86644221 9.18466880 1 -0.76114254 -1.76741319 13.24128643 1 3.11105310 0.82572736 13.24104699 1 4.95238026 2.41150300 9.18419375 8 4.39802165 2.52801832 3.47098972 6 -0.86381484 2.57232321 -0.88224800 6 0.32528552 4.89844159 -1.31262772 6 -1.06344540 6.97486508 -2.16236842 6 -3.65892122 6.74593454 -2.58992436 6 -4.85890794 4.43324508 -2.16177619 6 -3.46760337 2.35856578 -1.31204897 1 -4.40173852 0.56147837 -0.97127664 1 -6.87625647 4.24206775 -2.49486493 1 -4.73955638 8.35951308 -3.25723321 1 -0.11850212 8.76735247 -2.49592716 1 2.34276898 5.07792048 -0.97231448 1 2.59500403 0.41882707 -0.60996863 1 -0.18967596 -1.44591820 -0.60977458 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126752D+01 0.322172D+01 0.107465D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126752D+01 0.322172D+01 0.107465D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.207735D+03 0.307831D+02 0.342508D+02 aniso 0.121084D+03 0.179428D+02 0.199640D+02 xx 0.218833D+03 0.324278D+02 0.360807D+02 yx 0.472375D+02 0.699988D+01 0.778842D+01 yy 0.179919D+03 0.266613D+02 0.296647D+02 zx 0.252960D+02 0.374848D+01 0.417075D+01 zy -0.377842D+02 -0.559905D+01 -0.622978D+01 zz 0.224452D+03 0.332603D+02 0.370071D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C15H11N1O2\BESSELMAN\14-Mar- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C15H11O2N N-benzyl phthalimide\\0,1\C,0.3323293939,0.169984143 7,0.0808897936\N,0.1719565377,0.0849979758,1.5344993638\C,1.0387807368 ,0.6905026524,2.4548701574\C,0.5003052341,0.3536822322,3.804080046\C,0 .9664868217,0.6894186535,5.06637253\C,0.2390631876,0.2182255567,6.1689 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IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 1 hours 46 minutes 3.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 52.3 seconds. File lengths (MBytes): RWF= 386 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 19:55:31 2021.