Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127642/Gau-118089.inp" -scrdir="/scratch/webmo-1704971/127642/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 118090. 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 5-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C15H13ON 3,3-diphenyl-isoxazoline --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 C 5 B6 1 A5 2 D4 0 C 7 B7 5 A6 1 D5 0 C 8 B8 7 A7 5 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 5 D14 0 C 4 B17 3 A16 2 D15 0 C 18 B18 4 A17 3 D16 0 C 19 B19 18 A18 4 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.49865 B2 1.48416 B3 1.26498 B4 1.53741 B5 1.11778 B6 1.51881 B7 1.34422 B8 1.34229 B9 1.34273 B10 1.34215 B11 1.34404 B12 1.10341 B13 1.10549 B14 1.10515 B15 1.10312 B16 1.10587 B17 1.35093 B18 1.34844 B19 1.3448 B20 1.34137 B21 1.34082 B22 1.34364 B23 1.10156 B24 1.10551 B25 1.10329 B26 1.10407 B27 1.10416 B28 1.11487 B29 1.11509 A1 103.89571 A2 115.45051 A3 103.25681 A4 108.56875 A5 111.02415 A6 119.85142 A7 120.79287 A8 120.14213 A9 119.69425 A10 119.82864 A11 118.41119 A12 119.80443 A13 120.50545 A14 119.42054 A15 119.92608 A16 125.25364 A17 121.09651 A18 121.64004 A19 120.12644 A20 119.20378 A21 120.1499 A22 116.62936 A23 119.96534 A24 120.54195 A25 120.03847 A26 121.20192 A27 107.35874 A28 111.77075 D1 10.32483 D2 -18.30257 D3 138.84905 D4 -97.16594 D5 -116.637 D6 177.43733 D7 0.80762 D8 -0.03491 D9 -0.92377 D10 -177.43221 D11 -179.33829 D12 -179.02298 D13 -178.56373 D14 -1.29339 D15 179.79739 D16 2.14211 D17 -179.13466 D18 -0.04506 D19 -0.61161 D20 0.59271 D21 179.71823 D22 -179.16648 D23 -179.87522 D24 -179.86106 D25 1.08953 D26 100.47184 D27 -140.70743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 estimate D2E/DX2 ! ! R2 R(1,5) 1.5374 estimate D2E/DX2 ! ! R3 R(1,29) 1.1149 estimate D2E/DX2 ! ! R4 R(1,30) 1.1151 estimate D2E/DX2 ! ! R5 R(2,3) 1.4842 estimate D2E/DX2 ! ! R6 R(3,4) 1.265 estimate D2E/DX2 ! ! R7 R(4,5) 1.5148 estimate D2E/DX2 ! ! R8 R(4,18) 1.3509 estimate D2E/DX2 ! ! R9 R(5,6) 1.1178 estimate D2E/DX2 ! ! R10 R(5,7) 1.5188 estimate D2E/DX2 ! ! R11 R(7,8) 1.3442 estimate D2E/DX2 ! ! R12 R(7,12) 1.3472 estimate D2E/DX2 ! ! R13 R(8,9) 1.3423 estimate D2E/DX2 ! ! R14 R(8,17) 1.1059 estimate D2E/DX2 ! ! R15 R(9,10) 1.3427 estimate D2E/DX2 ! ! R16 R(9,16) 1.1031 estimate D2E/DX2 ! ! R17 R(10,11) 1.3421 estimate D2E/DX2 ! ! R18 R(10,15) 1.1051 estimate D2E/DX2 ! ! R19 R(11,12) 1.344 estimate D2E/DX2 ! ! R20 R(11,14) 1.1055 estimate D2E/DX2 ! ! R21 R(12,13) 1.1034 estimate D2E/DX2 ! ! R22 R(18,19) 1.3484 estimate D2E/DX2 ! ! R23 R(18,23) 1.3481 estimate D2E/DX2 ! ! R24 R(19,20) 1.3448 estimate D2E/DX2 ! ! R25 R(19,28) 1.1042 estimate D2E/DX2 ! ! R26 R(20,21) 1.3414 estimate D2E/DX2 ! ! R27 R(20,27) 1.1041 estimate D2E/DX2 ! ! R28 R(21,22) 1.3408 estimate D2E/DX2 ! ! R29 R(21,26) 1.1033 estimate D2E/DX2 ! ! R30 R(22,23) 1.3436 estimate D2E/DX2 ! ! R31 R(22,25) 1.1055 estimate D2E/DX2 ! ! R32 R(23,24) 1.1016 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.2568 estimate D2E/DX2 ! ! A2 A(2,1,29) 107.3587 estimate D2E/DX2 ! ! A3 A(2,1,30) 111.7707 estimate D2E/DX2 ! ! A4 A(5,1,29) 112.258 estimate D2E/DX2 ! ! A5 A(5,1,30) 113.5383 estimate D2E/DX2 ! ! A6 A(29,1,30) 108.4598 estimate D2E/DX2 ! ! A7 A(1,2,3) 103.8957 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.4505 estimate D2E/DX2 ! ! A9 A(3,4,5) 108.2495 estimate D2E/DX2 ! ! A10 A(3,4,18) 125.2536 estimate D2E/DX2 ! ! A11 A(5,4,18) 126.4022 estimate D2E/DX2 ! ! A12 A(1,5,4) 104.857 estimate D2E/DX2 ! ! A13 A(1,5,6) 108.5688 estimate D2E/DX2 ! ! A14 A(1,5,7) 111.0241 estimate D2E/DX2 ! ! A15 A(4,5,6) 110.8486 estimate D2E/DX2 ! ! A16 A(4,5,7) 108.9334 estimate D2E/DX2 ! ! A17 A(6,5,7) 112.3558 estimate D2E/DX2 ! ! A18 A(5,7,8) 119.8514 estimate D2E/DX2 ! ! A19 A(5,7,12) 121.5465 estimate D2E/DX2 ! ! A20 A(8,7,12) 118.572 estimate D2E/DX2 ! ! A21 A(7,8,9) 120.7929 estimate D2E/DX2 ! ! A22 A(7,8,17) 119.9261 estimate D2E/DX2 ! ! A23 A(9,8,17) 119.269 estimate D2E/DX2 ! ! A24 A(8,9,10) 120.1421 estimate D2E/DX2 ! ! A25 A(8,9,16) 119.4205 estimate D2E/DX2 ! ! A26 A(10,9,16) 120.4343 estimate D2E/DX2 ! ! A27 A(9,10,11) 119.6942 estimate D2E/DX2 ! ! A28 A(9,10,15) 120.5054 estimate D2E/DX2 ! ! A29 A(11,10,15) 119.7926 estimate D2E/DX2 ! ! A30 A(10,11,12) 119.8286 estimate D2E/DX2 ! ! A31 A(10,11,14) 119.8044 estimate D2E/DX2 ! ! A32 A(12,11,14) 120.3478 estimate D2E/DX2 ! ! A33 A(7,12,11) 120.9579 estimate D2E/DX2 ! ! A34 A(7,12,13) 120.6152 estimate D2E/DX2 ! ! A35 A(11,12,13) 118.4112 estimate D2E/DX2 ! ! A36 A(4,18,19) 121.0965 estimate D2E/DX2 ! ! A37 A(4,18,23) 121.7272 estimate D2E/DX2 ! ! A38 A(19,18,23) 117.176 estimate D2E/DX2 ! ! A39 A(18,19,20) 121.64 estimate D2E/DX2 ! ! A40 A(18,19,28) 121.2019 estimate D2E/DX2 ! ! A41 A(20,19,28) 117.1577 estimate D2E/DX2 ! ! A42 A(19,20,21) 120.1264 estimate D2E/DX2 ! ! A43 A(19,20,27) 120.0385 estimate D2E/DX2 ! ! A44 A(21,20,27) 119.8348 estimate D2E/DX2 ! ! A45 A(20,21,22) 119.2038 estimate D2E/DX2 ! ! A46 A(20,21,26) 120.542 estimate D2E/DX2 ! ! A47 A(22,21,26) 120.2501 estimate D2E/DX2 ! ! A48 A(21,22,23) 120.1499 estimate D2E/DX2 ! ! A49 A(21,22,25) 119.9653 estimate D2E/DX2 ! ! A50 A(23,22,25) 119.8843 estimate D2E/DX2 ! ! A51 A(18,23,22) 121.6971 estimate D2E/DX2 ! ! A52 A(18,23,24) 121.6725 estimate D2E/DX2 ! ! A53 A(22,23,24) 116.6294 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -18.3026 estimate D2E/DX2 ! ! D2 D(29,1,2,3) 100.4718 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -140.7074 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 20.3239 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 138.8491 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -97.1659 estimate D2E/DX2 ! ! D7 D(29,1,5,4) -94.9929 estimate D2E/DX2 ! ! D8 D(29,1,5,6) 23.5322 estimate D2E/DX2 ! ! D9 D(29,1,5,7) 147.5172 estimate D2E/DX2 ! ! D10 D(30,1,5,4) 141.5393 estimate D2E/DX2 ! ! D11 D(30,1,5,6) -99.9355 estimate D2E/DX2 ! ! D12 D(30,1,5,7) 24.0495 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 10.3248 estimate D2E/DX2 ! ! D14 D(2,3,4,5) 3.1517 estimate D2E/DX2 ! ! D15 D(2,3,4,18) 179.7974 estimate D2E/DX2 ! ! D16 D(3,4,5,1) -15.0439 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -132.0167 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 103.8636 estimate D2E/DX2 ! ! D19 D(18,4,5,1) 168.3593 estimate D2E/DX2 ! ! D20 D(18,4,5,6) 51.3866 estimate D2E/DX2 ! ! D21 D(18,4,5,7) -72.7332 estimate D2E/DX2 ! ! D22 D(3,4,18,19) 2.1421 estimate D2E/DX2 ! ! D23 D(3,4,18,23) -177.6836 estimate D2E/DX2 ! ! D24 D(5,4,18,19) 178.1833 estimate D2E/DX2 ! ! D25 D(5,4,18,23) -1.6423 estimate D2E/DX2 ! ! D26 D(1,5,7,8) -116.637 estimate D2E/DX2 ! ! D27 D(1,5,7,12) 61.341 estimate D2E/DX2 ! ! D28 D(4,5,7,8) 128.3864 estimate D2E/DX2 ! ! D29 D(4,5,7,12) -53.6356 estimate D2E/DX2 ! ! D30 D(6,5,7,8) 5.1625 estimate D2E/DX2 ! ! D31 D(6,5,7,12) -176.8595 estimate D2E/DX2 ! ! D32 D(5,7,8,9) 177.4373 estimate D2E/DX2 ! ! D33 D(5,7,8,17) -1.2934 estimate D2E/DX2 ! ! D34 D(12,7,8,9) -0.6006 estimate D2E/DX2 ! ! D35 D(12,7,8,17) -179.3313 estimate D2E/DX2 ! ! D36 D(5,7,12,11) -178.3745 estimate D2E/DX2 ! ! D37 D(5,7,12,13) 0.1622 estimate D2E/DX2 ! ! D38 D(8,7,12,11) -0.3714 estimate D2E/DX2 ! ! D39 D(8,7,12,13) 178.1653 estimate D2E/DX2 ! ! D40 D(7,8,9,10) 0.8076 estimate D2E/DX2 ! ! D41 D(7,8,9,16) -178.5637 estimate D2E/DX2 ! ! D42 D(17,8,9,10) 179.5466 estimate D2E/DX2 ! ! D43 D(17,8,9,16) 0.1752 estimate D2E/DX2 ! ! D44 D(8,9,10,11) -0.0349 estimate D2E/DX2 ! ! D45 D(8,9,10,15) -179.023 estimate D2E/DX2 ! ! D46 D(16,9,10,11) 179.33 estimate D2E/DX2 ! ! D47 D(16,9,10,15) 0.3419 estimate D2E/DX2 ! ! D48 D(9,10,11,12) -0.9238 estimate D2E/DX2 ! ! D49 D(9,10,11,14) -179.3383 estimate D2E/DX2 ! ! D50 D(15,10,11,12) 178.0716 estimate D2E/DX2 ! ! D51 D(15,10,11,14) -0.3429 estimate D2E/DX2 ! ! D52 D(10,11,12,7) 1.136 estimate D2E/DX2 ! ! D53 D(10,11,12,13) -177.4322 estimate D2E/DX2 ! ! D54 D(14,11,12,7) 179.5418 estimate D2E/DX2 ! ! D55 D(14,11,12,13) 0.9736 estimate D2E/DX2 ! ! D56 D(4,18,19,20) -179.1347 estimate D2E/DX2 ! ! D57 D(4,18,19,28) 1.0895 estimate D2E/DX2 ! ! D58 D(23,18,19,20) 0.6987 estimate D2E/DX2 ! ! D59 D(23,18,19,28) -179.0772 estimate D2E/DX2 ! ! D60 D(4,18,23,22) 179.1137 estimate D2E/DX2 ! ! D61 D(4,18,23,24) -0.502 estimate D2E/DX2 ! ! D62 D(19,18,23,22) -0.7185 estimate D2E/DX2 ! ! D63 D(19,18,23,24) 179.6658 estimate D2E/DX2 ! ! D64 D(18,19,20,21) -0.0451 estimate D2E/DX2 ! ! D65 D(18,19,20,27) -179.8611 estimate D2E/DX2 ! ! D66 D(28,19,20,21) 179.7394 estimate D2E/DX2 ! ! D67 D(28,19,20,27) -0.0766 estimate D2E/DX2 ! ! D68 D(19,20,21,22) -0.6116 estimate D2E/DX2 ! ! D69 D(19,20,21,26) -179.8752 estimate D2E/DX2 ! ! D70 D(27,20,21,22) 179.2048 estimate D2E/DX2 ! ! D71 D(27,20,21,26) -0.0588 estimate D2E/DX2 ! ! D72 D(20,21,22,23) 0.5927 estimate D2E/DX2 ! ! D73 D(20,21,22,25) -179.1665 estimate D2E/DX2 ! ! D74 D(26,21,22,23) 179.8585 estimate D2E/DX2 ! ! D75 D(26,21,22,25) 0.0993 estimate D2E/DX2 ! ! D76 D(21,22,23,18) 0.0842 estimate D2E/DX2 ! ! D77 D(21,22,23,24) 179.7182 estimate D2E/DX2 ! ! D78 D(25,22,23,18) 179.8436 estimate D2E/DX2 ! ! D79 D(25,22,23,24) -0.5224 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= 174 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.498654 3 7 0 1.440725 0.000000 1.855083 4 6 0 2.238286 0.204719 0.894791 5 6 0 1.420737 0.469934 -0.352552 6 1 0 1.794932 -0.140705 -1.210765 7 6 0 1.444043 1.959226 -0.649642 8 6 0 1.784421 2.391601 -1.876073 9 6 0 1.761968 3.700190 -2.174133 10 6 0 1.412457 4.598681 -1.239533 11 6 0 1.085046 4.182184 -0.006372 12 6 0 1.091139 2.868864 0.279297 13 1 0 0.776673 2.549439 1.287559 14 1 0 0.786422 4.919409 0.761374 15 1 0 1.376382 5.676109 -1.482848 16 1 0 2.022688 4.028050 -3.194623 17 1 0 2.067156 1.663530 -2.658973 18 6 0 3.584707 0.249782 0.995495 19 6 0 4.202768 0.029074 2.173451 20 6 0 5.541225 0.088109 2.289794 21 6 0 6.298231 0.371203 1.219247 22 6 0 5.704763 0.581025 0.035372 23 6 0 4.366627 0.519080 -0.069134 24 1 0 3.940196 0.705620 -1.067531 25 1 0 6.317412 0.801614 -0.858025 26 1 0 7.397009 0.419366 1.306464 27 1 0 6.019865 -0.099493 3.266873 28 1 0 3.627819 -0.212100 3.084741 29 1 0 -0.193401 -1.046370 -0.332625 30 1 0 -0.801442 0.655800 -0.413581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.498654 0.000000 3 N 2.348834 1.484160 0.000000 4 C 2.419191 2.327334 1.264979 0.000000 5 C 1.537408 2.380398 2.257186 1.514791 0.000000 6 H 2.169685 3.253080 3.089447 2.179277 1.117780 7 C 2.519099 3.246383 3.179972 2.468682 1.518814 8 C 3.524708 4.504741 4.445155 3.558952 2.479150 9 C 4.639266 5.503208 5.479889 4.675842 3.724130 10 C 4.967831 5.535392 5.543041 4.954214 4.222955 11 C 4.320651 4.575269 4.591533 4.238194 3.743437 12 C 3.082040 3.302695 3.291761 2.965207 2.502545 13 H 2.959843 2.673466 2.694937 2.790751 2.725642 14 H 5.039716 5.036132 5.081820 4.934979 4.630444 15 H 6.025900 6.557590 6.585144 6.027616 5.327643 16 H 5.524678 6.507173 6.485630 5.602468 4.593462 17 H 3.756408 4.932172 4.851437 3.845342 2.676211 18 C 3.728743 3.628454 2.323346 1.350933 2.558997 19 C 4.731596 4.256696 2.780483 2.350534 3.783484 20 C 5.996340 5.598110 4.124419 3.587343 4.909807 21 C 6.425891 6.315345 4.912987 4.076290 5.125451 22 C 5.734384 5.918032 4.672361 3.591193 4.302989 23 C 4.397915 4.668494 3.540191 2.357501 2.959900 24 H 4.142784 4.754823 3.909849 2.645393 2.629527 25 H 6.425611 6.790155 5.637873 4.479722 4.933856 26 H 7.523195 7.411380 5.996180 5.179572 6.202477 27 H 6.849901 6.274972 4.792867 4.474333 5.880176 28 H 4.766727 3.965064 2.518020 2.626864 4.141421 29 H 1.114870 2.117989 2.924265 2.997479 2.214728 30 H 1.115093 2.174632 3.256412 3.339950 2.230773 6 7 8 9 10 6 H 0.000000 7 C 2.201748 0.000000 8 C 2.618266 1.344225 0.000000 9 C 3.960005 2.335831 1.342293 0.000000 10 C 4.754881 2.704753 2.326960 1.342728 0.000000 11 C 4.543332 2.341840 2.681622 2.321579 1.342145 12 C 3.431197 1.347186 2.313880 2.675898 2.324297 13 H 3.809901 2.132248 3.324009 3.778670 3.315088 14 H 5.523692 3.344565 3.787076 3.324964 2.120947 15 H 5.838196 3.809728 3.333034 2.128569 1.105149 16 H 4.622346 3.330434 2.115020 1.103117 2.126118 17 H 2.329523 2.124410 1.105874 2.115702 3.325440 18 C 2.867639 3.195483 4.009279 5.027348 5.350415 19 C 4.156852 4.393849 5.275281 6.191614 6.349457 20 C 5.132346 5.378500 6.064165 6.874340 7.060321 21 C 5.142636 5.438539 5.834166 6.570758 6.912883 22 C 4.166597 4.530168 4.722382 5.491515 6.015882 23 C 2.890026 3.309457 3.665944 4.618953 5.171082 24 H 2.310614 2.824347 2.853706 3.864802 4.644887 25 H 4.633056 5.013303 4.910447 5.557513 6.214647 26 H 6.167121 6.452544 6.746807 7.391350 7.730695 27 H 6.156379 6.365184 7.112977 7.884911 7.975509 28 H 4.670753 4.840366 5.898055 6.814922 6.837454 29 H 2.354746 3.437344 4.256014 5.453848 5.938675 30 H 2.830386 2.607077 3.440724 4.351888 4.596723 11 12 13 14 15 11 C 0.000000 12 C 1.344043 0.000000 13 H 2.105993 1.103410 0.000000 14 H 1.105492 2.128377 2.427699 0.000000 15 H 2.120535 3.326731 4.220292 2.440733 0.000000 16 H 3.326841 3.778838 4.881475 4.239432 2.462516 17 H 3.787407 3.322479 4.245621 4.892832 4.238069 18 C 4.766112 3.686517 3.641260 5.448910 6.361124 19 C 5.632063 4.618925 4.344557 6.130315 7.296984 20 C 6.472353 5.619427 5.455600 6.948790 7.924928 21 C 6.572900 5.851122 5.936075 7.160717 7.724502 22 C 5.857634 5.155506 5.452403 6.598389 6.855637 23 C 4.918438 4.046197 4.341744 5.733281 6.126589 24 H 4.622168 3.822394 4.353618 5.572002 5.608154 25 H 6.287385 5.734191 6.193400 7.083116 6.968850 26 H 7.464798 6.842449 6.954597 8.015446 8.465315 27 H 7.307484 6.482985 6.198838 7.671756 8.802236 28 H 5.943938 4.878278 4.357177 6.309038 7.784782 29 H 5.392462 4.165759 4.061513 6.143892 6.998496 30 H 4.019956 2.993259 2.995029 4.698957 5.575819 16 17 18 19 20 16 H 0.000000 17 H 2.424841 0.000000 18 C 5.854254 4.201997 0.000000 19 C 7.039942 5.530336 1.348441 0.000000 20 C 7.614595 6.248312 2.351449 1.344800 0.000000 21 C 7.150877 5.883256 2.725440 2.327772 1.341370 22 C 5.989368 4.654407 2.350787 2.670584 2.313467 23 C 5.251247 3.647547 1.348094 2.301336 2.670199 24 H 4.386331 2.637908 2.142483 3.321238 3.770443 25 H 5.857835 4.695848 3.347795 3.776027 3.319687 26 H 7.884524 6.758696 3.828722 3.332742 2.126172 27 H 8.646674 7.338107 3.348306 2.124604 1.104072 28 H 7.745045 6.240505 2.140126 1.104165 2.093606 29 H 6.233123 4.226768 4.209277 5.173327 6.407032 30 H 5.204035 3.779704 4.624786 5.668125 6.918087 21 22 23 24 25 21 C 0.000000 22 C 1.340816 0.000000 23 C 2.326562 1.343640 0.000000 24 H 3.301745 2.084614 1.101561 0.000000 25 H 2.121480 1.105511 2.123143 2.388360 0.000000 26 H 1.103286 2.122617 3.329479 4.203255 2.448807 27 H 2.119391 3.317378 3.774225 4.874453 4.232648 28 H 3.309291 3.773777 3.320751 4.263935 4.879234 29 H 6.823424 6.129615 4.828449 4.549305 6.788356 30 H 7.290575 6.522106 5.181339 4.786780 7.134204 26 27 28 29 30 26 H 0.000000 27 H 2.451315 0.000000 28 H 4.215188 2.401612 0.000000 29 H 7.902489 7.242765 5.193854 0.000000 30 H 8.380278 7.787583 5.710504 1.809323 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.304546 2.348071 -0.935213 2 8 0 0.681324 2.995719 0.263999 3 7 0 -0.537863 2.186738 0.512724 4 6 0 -0.624133 1.114710 -0.153223 5 6 0 0.641259 0.961585 -0.971715 6 1 0 0.400065 0.710239 -2.033827 7 6 0 1.527754 -0.083933 -0.317639 8 6 0 2.011282 -1.103195 -1.048559 9 6 0 2.837521 -2.009157 -0.502379 10 6 0 3.179412 -1.915552 0.792715 11 6 0 2.691765 -0.911660 1.538205 12 6 0 1.880362 0.002745 0.979690 13 1 0 1.527476 0.842030 1.603056 14 1 0 2.980726 -0.826553 2.601864 15 1 0 3.871900 -2.648815 1.244533 16 1 0 3.239863 -2.822907 -1.129115 17 1 0 1.745230 -1.189772 -2.118456 18 6 0 -1.643263 0.230973 -0.079737 19 6 0 -2.708193 0.460511 0.714952 20 6 0 -3.720587 -0.419602 0.809526 21 6 0 -3.689797 -1.559615 0.103343 22 6 0 -2.646392 -1.801560 -0.703229 23 6 0 -1.640682 -0.914784 -0.790083 24 1 0 -0.810775 -1.174130 -1.466418 25 1 0 -2.614710 -2.730687 -1.301456 26 1 0 -4.517611 -2.285528 0.174166 27 1 0 -4.580997 -0.203723 1.466844 28 1 0 -2.786124 1.384632 1.314207 29 1 0 1.038418 2.967026 -1.823472 30 1 0 2.415876 2.308051 -0.852901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7176769 0.3923388 0.2994207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1137.9816634075 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 534 1.00D-06 EigRej= 9.54D-07 NBFU= 534 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.489966723 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0021 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16701 -14.35712 -10.23406 -10.21409 -10.20512 Alpha occ. eigenvalues -- -10.18097 -10.18023 -10.17828 -10.17531 -10.17408 Alpha occ. eigenvalues -- -10.17328 -10.17238 -10.17129 -10.17033 -10.16976 Alpha occ. eigenvalues -- -10.16852 -10.16707 -1.05926 -0.91848 -0.89579 Alpha occ. eigenvalues -- -0.87619 -0.81152 -0.78476 -0.77020 -0.76725 Alpha occ. eigenvalues -- -0.74218 -0.65887 -0.65126 -0.62269 -0.62091 Alpha occ. eigenvalues -- -0.59433 -0.57618 -0.54035 -0.52988 -0.49821 Alpha occ. eigenvalues -- -0.48868 -0.48300 -0.47166 -0.45423 -0.44932 Alpha occ. eigenvalues -- -0.43732 -0.43396 -0.42988 -0.42722 -0.40969 Alpha occ. eigenvalues -- -0.40710 -0.39147 -0.37058 -0.36689 -0.35966 Alpha occ. eigenvalues -- -0.35506 -0.35255 -0.34361 -0.29910 -0.28888 Alpha occ. eigenvalues -- -0.27631 -0.27147 -0.26221 -0.23861 Alpha virt. eigenvalues -- -0.05996 -0.01909 -0.01409 -0.01033 -0.00696 Alpha virt. eigenvalues -- 0.00428 0.00814 0.01617 0.02715 0.02850 Alpha virt. eigenvalues -- 0.03454 0.03672 0.03894 0.04318 0.04769 Alpha virt. eigenvalues -- 0.05469 0.05590 0.06310 0.06608 0.07256 Alpha virt. eigenvalues -- 0.07386 0.07934 0.08828 0.09215 0.09451 Alpha virt. eigenvalues -- 0.09955 0.10400 0.11310 0.11988 0.12332 Alpha virt. eigenvalues -- 0.12815 0.12963 0.13182 0.13546 0.13730 Alpha virt. eigenvalues -- 0.14565 0.14859 0.15196 0.15390 0.15767 Alpha virt. eigenvalues -- 0.15840 0.16284 0.16876 0.17355 0.17725 Alpha virt. eigenvalues -- 0.17965 0.18348 0.18430 0.18864 0.19405 Alpha virt. eigenvalues -- 0.19579 0.19773 0.19982 0.20474 0.20854 Alpha virt. eigenvalues -- 0.21059 0.21635 0.21847 0.22368 0.22511 Alpha virt. eigenvalues -- 0.22837 0.23143 0.23429 0.23727 0.24038 Alpha virt. eigenvalues -- 0.24131 0.24480 0.24828 0.25436 0.25790 Alpha virt. eigenvalues -- 0.26678 0.26892 0.27058 0.27703 0.28062 Alpha virt. eigenvalues -- 0.28320 0.28975 0.29411 0.29843 0.30462 Alpha virt. eigenvalues -- 0.31313 0.31770 0.31898 0.33478 0.33687 Alpha virt. eigenvalues -- 0.33768 0.34176 0.34762 0.35422 0.36091 Alpha virt. eigenvalues -- 0.36608 0.37359 0.37961 0.38989 0.40127 Alpha virt. eigenvalues -- 0.41019 0.42970 0.43950 0.44461 0.46837 Alpha virt. eigenvalues -- 0.47189 0.48144 0.49027 0.49557 0.50371 Alpha virt. eigenvalues -- 0.50878 0.51356 0.51585 0.51868 0.51957 Alpha virt. eigenvalues -- 0.52396 0.52479 0.53562 0.53995 0.54501 Alpha virt. eigenvalues -- 0.55131 0.55961 0.56723 0.56923 0.57215 Alpha virt. eigenvalues -- 0.57481 0.58503 0.59033 0.59771 0.61239 Alpha virt. eigenvalues -- 0.61452 0.61850 0.62747 0.63235 0.63797 Alpha virt. eigenvalues -- 0.64137 0.64401 0.65145 0.65574 0.65683 Alpha virt. eigenvalues -- 0.65949 0.66383 0.67306 0.67601 0.68343 Alpha virt. eigenvalues -- 0.68749 0.69008 0.70141 0.70451 0.71009 Alpha virt. eigenvalues -- 0.71998 0.72303 0.73254 0.73452 0.74413 Alpha virt. eigenvalues -- 0.75283 0.75967 0.76931 0.77561 0.77998 Alpha virt. eigenvalues -- 0.78724 0.78995 0.79232 0.80413 0.80703 Alpha virt. eigenvalues -- 0.81516 0.81772 0.82130 0.82516 0.83004 Alpha virt. eigenvalues -- 0.83909 0.84257 0.84667 0.85584 0.85890 Alpha virt. eigenvalues -- 0.86494 0.87141 0.88022 0.88610 0.89628 Alpha virt. eigenvalues -- 0.90411 0.90977 0.92382 0.93298 0.94007 Alpha virt. eigenvalues -- 0.95589 0.97216 0.98034 0.99494 0.99900 Alpha virt. eigenvalues -- 1.00591 1.01608 1.03553 1.04922 1.05945 Alpha virt. eigenvalues -- 1.06660 1.07079 1.08741 1.08980 1.12411 Alpha virt. eigenvalues -- 1.12978 1.14213 1.15010 1.15607 1.17194 Alpha virt. eigenvalues -- 1.18093 1.19180 1.20414 1.20682 1.22257 Alpha virt. eigenvalues -- 1.22427 1.23448 1.23968 1.24898 1.25809 Alpha virt. eigenvalues -- 1.26576 1.27127 1.28456 1.28618 1.30131 Alpha virt. eigenvalues -- 1.31365 1.33204 1.33783 1.35395 1.35586 Alpha virt. eigenvalues -- 1.36523 1.36579 1.37356 1.38395 1.38706 Alpha virt. eigenvalues -- 1.39795 1.40473 1.41703 1.42260 1.42727 Alpha virt. eigenvalues -- 1.44216 1.45551 1.46179 1.47944 1.48474 Alpha virt. eigenvalues -- 1.49434 1.50108 1.51835 1.53330 1.54685 Alpha virt. eigenvalues -- 1.56444 1.57035 1.58912 1.59802 1.61348 Alpha virt. eigenvalues -- 1.62476 1.62681 1.64688 1.65260 1.66164 Alpha virt. eigenvalues -- 1.66772 1.67595 1.69055 1.69885 1.72794 Alpha virt. eigenvalues -- 1.73948 1.75490 1.76473 1.77642 1.79552 Alpha virt. eigenvalues -- 1.80444 1.81658 1.82623 1.85117 1.86838 Alpha virt. eigenvalues -- 1.87597 1.90053 1.90929 1.94925 1.95307 Alpha virt. eigenvalues -- 1.96596 1.96837 1.98905 2.01807 2.03307 Alpha virt. eigenvalues -- 2.06187 2.10238 2.11691 2.13992 2.17440 Alpha virt. eigenvalues -- 2.18351 2.19762 2.21413 2.22272 2.24530 Alpha virt. eigenvalues -- 2.26290 2.27269 2.34514 2.35286 2.35654 Alpha virt. eigenvalues -- 2.36723 2.37481 2.39280 2.41746 2.45017 Alpha virt. eigenvalues -- 2.48459 2.50675 2.55922 2.57541 2.60635 Alpha virt. eigenvalues -- 2.64159 2.68401 2.68537 2.68613 2.70002 Alpha virt. eigenvalues -- 2.70284 2.71340 2.72864 2.73798 2.75485 Alpha virt. eigenvalues -- 2.75897 2.77778 2.78890 2.80372 2.81243 Alpha virt. eigenvalues -- 2.83656 2.85449 2.85598 2.85768 2.86430 Alpha virt. eigenvalues -- 2.88356 2.90944 2.91593 2.92194 2.94294 Alpha virt. eigenvalues -- 2.94796 2.96594 2.99646 3.00149 3.01906 Alpha virt. eigenvalues -- 3.02660 3.05022 3.06418 3.09190 3.10374 Alpha virt. eigenvalues -- 3.12219 3.14445 3.15721 3.17120 3.17698 Alpha virt. eigenvalues -- 3.18491 3.19515 3.19828 3.20516 3.21246 Alpha virt. eigenvalues -- 3.22084 3.23021 3.24414 3.26123 3.26218 Alpha virt. eigenvalues -- 3.27733 3.29006 3.29217 3.30137 3.30968 Alpha virt. eigenvalues -- 3.31279 3.33928 3.36359 3.38560 3.39337 Alpha virt. eigenvalues -- 3.40380 3.41988 3.43076 3.45108 3.45727 Alpha virt. eigenvalues -- 3.47162 3.48338 3.49383 3.50248 3.50874 Alpha virt. eigenvalues -- 3.52168 3.52900 3.54297 3.54618 3.55823 Alpha virt. eigenvalues -- 3.58942 3.60169 3.60930 3.61640 3.61842 Alpha virt. eigenvalues -- 3.62953 3.64332 3.64635 3.65339 3.65834 Alpha virt. eigenvalues -- 3.66586 3.67007 3.68979 3.69562 3.70445 Alpha virt. eigenvalues -- 3.71054 3.72134 3.74549 3.75941 3.76722 Alpha virt. eigenvalues -- 3.77702 3.78282 3.79568 3.81171 3.82463 Alpha virt. eigenvalues -- 3.83131 3.83832 3.84512 3.86462 3.87388 Alpha virt. eigenvalues -- 3.88517 3.90835 3.91947 3.93073 3.93721 Alpha virt. eigenvalues -- 3.94460 3.95910 3.97024 3.97339 3.98051 Alpha virt. eigenvalues -- 3.98986 4.00045 4.04084 4.04610 4.06422 Alpha virt. eigenvalues -- 4.07903 4.09533 4.11162 4.14227 4.16519 Alpha virt. eigenvalues -- 4.17097 4.23502 4.29542 4.37484 4.40497 Alpha virt. eigenvalues -- 4.44517 4.56130 4.60142 4.61063 4.65331 Alpha virt. eigenvalues -- 4.66874 4.74527 4.76181 4.85270 4.93400 Alpha virt. eigenvalues -- 4.94148 4.97055 5.01869 5.06876 5.12404 Alpha virt. eigenvalues -- 5.13912 5.19821 5.33693 5.43709 5.49758 Alpha virt. eigenvalues -- 5.50254 5.53159 5.75999 6.93571 7.01602 Alpha virt. eigenvalues -- 7.11815 7.15664 7.49802 23.65158 23.65885 Alpha virt. eigenvalues -- 23.88893 24.05298 24.12572 24.13697 24.14561 Alpha virt. eigenvalues -- 24.16582 24.18839 24.23620 24.24123 24.26473 Alpha virt. eigenvalues -- 24.31087 24.33721 24.36956 35.71725 50.00816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.735428 0.169044 0.017865 -0.046558 -0.750313 -0.042391 2 O 0.169044 7.762542 0.159233 -0.051856 0.028316 0.009955 3 N 0.017865 0.159233 7.163159 0.254648 -0.216743 -0.011318 4 C -0.046558 -0.051856 0.254648 9.777536 -5.107570 0.072962 5 C -0.750313 0.028316 -0.216743 -5.107570 21.739015 0.187030 6 H -0.042391 0.009955 -0.011318 0.072962 0.187030 0.610967 7 C 0.331793 -0.185466 -0.006294 2.023435 -7.933586 -0.017044 8 C 0.073907 0.007485 0.004662 0.335229 -0.708999 0.008140 9 C -0.171854 0.011765 -0.002721 -0.573635 0.773332 0.002920 10 C 0.034119 -0.003522 0.001034 0.193400 -0.286052 0.002105 11 C -0.282423 0.142566 0.079728 -1.856940 3.782262 -0.003031 12 C -0.128261 0.059456 -0.086594 0.961011 0.070274 0.008114 13 H -0.005044 -0.001922 -0.004963 0.024130 0.014014 -0.000346 14 H 0.000735 -0.000068 0.000067 0.000409 -0.001711 0.000029 15 H -0.000190 0.000001 -0.000005 -0.000434 0.004021 -0.000006 16 H 0.000056 -0.000003 -0.000017 0.001863 0.001172 -0.000081 17 H 0.008379 -0.000112 0.000254 0.003462 -0.029814 0.006605 18 C -0.042219 0.037556 -0.171244 1.246081 -2.883042 0.044924 19 C 0.246203 -0.076991 0.281983 -0.177724 -2.992646 0.011747 20 C 0.185946 -0.053865 0.195404 -0.335564 -0.281932 -0.004829 21 C -0.012688 -0.007058 -0.002090 -0.516164 -0.367253 0.001190 22 C -0.184372 0.027673 -0.041569 0.165631 0.954458 -0.000645 23 C -0.450972 0.039736 -0.138056 -0.845009 0.166210 0.021844 24 H 0.011230 -0.000117 -0.000631 -0.020981 0.038351 -0.002744 25 H -0.000105 -0.000001 0.000010 0.006280 -0.002245 0.000054 26 H -0.000030 0.000001 0.000039 -0.000642 0.000053 -0.000001 27 H 0.000185 -0.000009 -0.000156 0.008586 0.001394 -0.000000 28 H -0.001288 -0.001354 0.004580 -0.040967 -0.005197 -0.000000 29 H 0.307116 -0.035673 -0.007426 -0.109002 0.234279 -0.010330 30 H 0.466918 -0.034467 -0.001949 0.170321 -0.337921 0.004912 7 8 9 10 11 12 1 C 0.331793 0.073907 -0.171854 0.034119 -0.282423 -0.128261 2 O -0.185466 0.007485 0.011765 -0.003522 0.142566 0.059456 3 N -0.006294 0.004662 -0.002721 0.001034 0.079728 -0.086594 4 C 2.023435 0.335229 -0.573635 0.193400 -1.856940 0.961011 5 C -7.933586 -0.708999 0.773332 -0.286052 3.782262 0.070274 6 H -0.017044 0.008140 0.002920 0.002105 -0.003031 0.008114 7 C 13.088214 0.269541 0.189791 -0.999073 -1.595962 -2.494600 8 C 0.269541 6.112946 -0.675871 0.380508 -1.326282 1.183824 9 C 0.189791 -0.675871 6.786170 -0.208487 1.905352 -2.086646 10 C -0.999073 0.380508 -0.208487 5.774595 -0.570287 1.430132 11 C -1.595962 -1.326282 1.905352 -0.570287 13.269007 -6.812379 12 C -2.494600 1.183824 -2.086646 1.430132 -6.812379 14.544691 13 H -0.119579 0.014347 -0.019216 0.036627 -0.051686 0.471371 14 H 0.055331 -0.008590 0.036962 -0.099239 0.465166 -0.113579 15 H -0.011987 0.030957 -0.071208 0.438570 -0.075477 0.021306 16 H 0.023603 -0.035908 0.415071 -0.081184 0.024412 -0.013978 17 H -0.047445 0.417742 -0.056279 0.021984 -0.003341 0.016970 18 C 1.449662 0.223900 -0.146546 -0.015494 -0.445983 -0.475678 19 C 1.003881 0.140486 -0.091897 0.024552 -0.427727 -0.261270 20 C 0.012115 0.043310 -0.024548 0.008222 -0.014261 -0.095924 21 C 0.134420 -0.028450 0.002034 0.003782 -0.035586 0.004734 22 C -0.506244 -0.102434 0.207984 0.000748 0.188975 0.138316 23 C -0.063625 -0.232939 0.019899 0.007915 0.075271 0.395494 24 H -0.016715 -0.002804 0.006423 -0.004347 0.008490 -0.011055 25 H 0.001084 0.000852 0.000332 0.000022 -0.000102 -0.001395 26 H -0.000163 -0.000047 -0.000020 0.000002 0.000026 0.000081 27 H -0.000031 0.000003 0.000000 -0.000003 -0.000032 -0.000095 28 H 0.002720 -0.000544 0.000021 -0.000095 0.001208 -0.002583 29 H -0.070500 0.009738 0.007536 -0.002099 0.015692 0.008458 30 H 0.103435 0.000009 -0.015462 0.006863 -0.062754 0.018882 13 14 15 16 17 18 1 C -0.005044 0.000735 -0.000190 0.000056 0.008379 -0.042219 2 O -0.001922 -0.000068 0.000001 -0.000003 -0.000112 0.037556 3 N -0.004963 0.000067 -0.000005 -0.000017 0.000254 -0.171244 4 C 0.024130 0.000409 -0.000434 0.001863 0.003462 1.246081 5 C 0.014014 -0.001711 0.004021 0.001172 -0.029814 -2.883042 6 H -0.000346 0.000029 -0.000006 -0.000081 0.006605 0.044924 7 C -0.119579 0.055331 -0.011987 0.023603 -0.047445 1.449662 8 C 0.014347 -0.008590 0.030957 -0.035908 0.417742 0.223900 9 C -0.019216 0.036962 -0.071208 0.415071 -0.056279 -0.146546 10 C 0.036627 -0.099239 0.438570 -0.081184 0.021984 -0.015494 11 C -0.051686 0.465166 -0.075477 0.024412 -0.003341 -0.445983 12 C 0.471371 -0.113579 0.021306 -0.013978 0.016970 -0.475678 13 H 0.538788 -0.007361 -0.000457 0.000113 -0.000415 -0.007450 14 H -0.007361 0.595671 -0.008171 -0.000468 0.000129 0.001611 15 H -0.000457 -0.008171 0.604051 -0.008051 -0.000512 -0.000640 16 H 0.000113 -0.000468 -0.008051 0.603617 -0.008535 0.000855 17 H -0.000415 0.000129 -0.000512 -0.008535 0.598573 0.001782 18 C -0.007450 0.001611 -0.000640 0.000855 0.001782 7.247969 19 C -0.003525 0.000447 -0.000122 0.000177 0.000851 1.710336 20 C -0.001032 0.000101 0.000002 -0.000004 0.000207 -1.160258 21 C -0.000452 0.000018 -0.000003 -0.000022 -0.000103 -0.743414 22 C 0.000995 -0.000420 0.000044 -0.000582 -0.004046 0.177185 23 C -0.002295 -0.000507 0.000158 0.000097 -0.005913 -0.666522 24 H 0.000006 0.000002 -0.000001 -0.000013 0.001475 -0.076804 25 H 0.000000 0.000000 0.000000 -0.000000 0.000008 0.047765 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002948 27 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.001869 28 H 0.000007 -0.000000 0.000000 -0.000000 0.000001 0.009196 29 H -0.000208 -0.000002 0.000000 -0.000003 -0.000162 -0.017792 30 H 0.000169 0.000031 -0.000004 0.000006 0.000352 0.019166 19 20 21 22 23 24 1 C 0.246203 0.185946 -0.012688 -0.184372 -0.450972 0.011230 2 O -0.076991 -0.053865 -0.007058 0.027673 0.039736 -0.000117 3 N 0.281983 0.195404 -0.002090 -0.041569 -0.138056 -0.000631 4 C -0.177724 -0.335564 -0.516164 0.165631 -0.845009 -0.020981 5 C -2.992646 -0.281932 -0.367253 0.954458 0.166210 0.038351 6 H 0.011747 -0.004829 0.001190 -0.000645 0.021844 -0.002744 7 C 1.003881 0.012115 0.134420 -0.506244 -0.063625 -0.016715 8 C 0.140486 0.043310 -0.028450 -0.102434 -0.232939 -0.002804 9 C -0.091897 -0.024548 0.002034 0.207984 0.019899 0.006423 10 C 0.024552 0.008222 0.003782 0.000748 0.007915 -0.004347 11 C -0.427727 -0.014261 -0.035586 0.188975 0.075271 0.008490 12 C -0.261270 -0.095924 0.004734 0.138316 0.395494 -0.011055 13 H -0.003525 -0.001032 -0.000452 0.000995 -0.002295 0.000006 14 H 0.000447 0.000101 0.000018 -0.000420 -0.000507 0.000002 15 H -0.000122 0.000002 -0.000003 0.000044 0.000158 -0.000001 16 H 0.000177 -0.000004 -0.000022 -0.000582 0.000097 -0.000013 17 H 0.000851 0.000207 -0.000103 -0.004046 -0.005913 0.001475 18 C 1.710336 -1.160258 -0.743414 0.177185 -0.666522 -0.076804 19 C 9.263315 -1.097140 -0.380034 0.043149 -1.491017 0.002257 20 C -1.097140 8.801772 0.805014 -0.587036 -0.450250 0.003599 21 C -0.380034 0.805014 6.048961 -0.055697 0.899533 0.017615 22 C 0.043149 -0.587036 -0.055697 8.958521 -3.338739 -0.051849 23 C -1.491017 -0.450250 0.899533 -3.338739 11.939375 0.424872 24 H 0.002257 0.003599 0.017615 -0.051849 0.424872 0.599460 25 H 0.002057 0.018772 -0.084170 0.416118 -0.066856 -0.009257 26 H 0.010191 -0.057121 0.424325 -0.061031 0.017416 -0.000512 27 H -0.063257 0.439860 -0.066284 0.016785 -0.001024 0.000120 28 H 0.396005 -0.070786 0.025040 -0.008220 0.037745 -0.000429 29 H -0.014726 -0.001668 -0.000191 0.002760 0.008467 -0.000009 30 H 0.005377 -0.000564 0.000372 -0.000449 0.006181 -0.000085 25 26 27 28 29 30 1 C -0.000105 -0.000030 0.000185 -0.001288 0.307116 0.466918 2 O -0.000001 0.000001 -0.000009 -0.001354 -0.035673 -0.034467 3 N 0.000010 0.000039 -0.000156 0.004580 -0.007426 -0.001949 4 C 0.006280 -0.000642 0.008586 -0.040967 -0.109002 0.170321 5 C -0.002245 0.000053 0.001394 -0.005197 0.234279 -0.337921 6 H 0.000054 -0.000001 -0.000000 -0.000000 -0.010330 0.004912 7 C 0.001084 -0.000163 -0.000031 0.002720 -0.070500 0.103435 8 C 0.000852 -0.000047 0.000003 -0.000544 0.009738 0.000009 9 C 0.000332 -0.000020 0.000000 0.000021 0.007536 -0.015462 10 C 0.000022 0.000002 -0.000003 -0.000095 -0.002099 0.006863 11 C -0.000102 0.000026 -0.000032 0.001208 0.015692 -0.062754 12 C -0.001395 0.000081 -0.000095 -0.002583 0.008458 0.018882 13 H 0.000000 -0.000000 0.000001 0.000007 -0.000208 0.000169 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000031 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 16 H -0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000006 17 H 0.000008 0.000000 -0.000000 0.000001 -0.000162 0.000352 18 C 0.047765 0.002948 0.001869 0.009196 -0.017792 0.019166 19 C 0.002057 0.010191 -0.063257 0.396005 -0.014726 0.005377 20 C 0.018772 -0.057121 0.439860 -0.070786 -0.001668 -0.000564 21 C -0.084170 0.424325 -0.066284 0.025040 -0.000191 0.000372 22 C 0.416118 -0.061031 0.016785 -0.008220 0.002760 -0.000449 23 C -0.066856 0.017416 -0.001024 0.037745 0.008467 0.006181 24 H -0.009257 -0.000512 0.000120 -0.000429 -0.000009 -0.000085 25 H 0.598988 -0.008024 -0.000466 0.000098 0.000000 0.000000 26 H -0.008024 0.598666 -0.008002 -0.000415 -0.000000 -0.000000 27 H -0.000466 -0.008002 0.595427 -0.008416 -0.000000 0.000000 28 H 0.000098 -0.000415 -0.008416 0.545040 0.000009 -0.000007 29 H 0.000000 -0.000000 -0.000000 0.000009 0.603005 -0.048620 30 H 0.000000 -0.000000 0.000000 -0.000007 -0.048620 0.559597 Mulliken charges: 1 1 C -0.470217 2 O -0.002846 3 N -0.470891 4 C 0.438062 5 C -0.089155 6 H 0.099269 7 C 1.379291 8 C -0.134717 9 C -0.221206 10 C -0.095299 11 C -0.393904 12 C -0.749078 13 H 0.125384 14 H 0.083407 15 H 0.078156 16 H 0.077807 17 H 0.077899 18 C 0.630281 19 C -0.064937 20 C -0.277542 21 C -0.067378 22 C -0.356009 23 C -0.306491 24 H 0.084453 25 H 0.080180 26 H 0.082258 27 H 0.083546 28 H 0.118633 29 H 0.121350 30 H 0.139693 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.209174 2 O -0.002846 3 N -0.470891 4 C 0.438062 5 C 0.010114 7 C 1.379291 8 C -0.056818 9 C -0.143398 10 C -0.017142 11 C -0.310497 12 C -0.623693 18 C 0.630281 19 C 0.053696 20 C -0.193996 21 C 0.014880 22 C -0.275830 23 C -0.222037 Electronic spatial extent (au): = 3829.5669 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1993 Y= -3.0084 Z= -2.0276 Tot= 3.6334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.5289 YY= -105.5310 ZZ= -94.5165 XY= 1.6566 XZ= -1.8906 YZ= -2.9502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6632 YY= -8.3389 ZZ= 2.6757 XY= 1.6566 XZ= -1.8906 YZ= -2.9502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6980 YYY= -28.8870 ZZZ= 0.0052 XYY= 6.0254 XXY= -14.8722 XXZ= 19.8273 XZZ= 10.6389 YZZ= 3.9236 YYZ= -21.5083 XYZ= -7.6337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3128.3861 YYYY= -1642.0669 ZZZZ= -542.3917 XXXY= 28.9214 XXXZ= -50.3568 YYYX= 12.4393 YYYZ= -22.9984 ZZZX= 9.6097 ZZZY= 2.1212 XXYY= -715.8158 XXZZ= -608.4394 YYZZ= -339.3222 XXYZ= -5.0254 YYXZ= -2.5950 ZZXY= -9.8297 N-N= 1.137981663408D+03 E-N=-3.926994880639D+03 KE= 7.079695340007D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001573879 -0.011347498 0.012899022 2 8 0.046381383 0.004894595 -0.028340285 3 7 -0.034531534 -0.010594608 0.046837400 4 6 -0.123375334 -0.006269439 -0.029081024 5 6 -0.001354165 -0.003216962 -0.025983054 6 1 -0.003593240 0.013876314 0.008362972 7 6 0.002645999 -0.048907856 0.001384883 8 6 0.016138391 -0.038207839 -0.046144441 9 6 0.015480253 0.020352598 -0.059181193 10 6 -0.000951612 0.064617108 -0.015569599 11 6 -0.017491968 0.039559566 0.042081739 12 6 -0.018015617 -0.015890890 0.061155118 13 1 0.005053363 0.001167667 -0.010506078 14 1 0.003605527 -0.009532644 -0.008128102 15 1 0.001558669 -0.012224220 0.002097398 16 1 -0.002363651 -0.002413727 0.010605661 17 1 -0.003026911 0.007509874 0.008769195 18 6 0.037194103 0.000473067 0.005629086 19 6 -0.017933628 -0.016050498 0.067301569 20 6 0.020208243 -0.010814294 0.055300464 21 6 0.065918070 0.003106559 0.002769824 22 6 0.034085751 0.012346274 -0.050759934 23 6 -0.015414089 0.012274099 -0.065775006 24 1 0.000883633 -0.002359522 0.012415936 25 1 -0.007898266 -0.002252620 0.010166501 26 1 -0.011324060 -0.000342195 -0.000680987 27 1 -0.006361755 0.002046864 -0.010255205 28 1 0.001899668 0.003507471 -0.013723012 29 1 0.002906169 0.011585923 0.004459375 30 1 0.011250489 -0.006893167 0.011891777 ------------------------------------------------------------------- Cartesian Forces: Max 0.123375334 RMS 0.028230292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101905013 RMS 0.018085902 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00517 0.01439 0.01692 0.01875 Eigenvalues --- 0.02738 0.02764 0.02782 0.02794 0.02804 Eigenvalues --- 0.02804 0.02813 0.02824 0.02838 0.02840 Eigenvalues --- 0.02841 0.02842 0.02849 0.02849 0.02851 Eigenvalues --- 0.02852 0.02858 0.02868 0.04478 0.04992 Eigenvalues --- 0.05396 0.05767 0.06480 0.10239 0.10767 Eigenvalues --- 0.13830 0.15993 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19877 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.23468 0.23472 0.24167 0.24946 Eigenvalues --- 0.24984 0.25000 0.27964 0.29930 0.30481 Eigenvalues --- 0.31790 0.31858 0.32067 0.32090 0.33041 Eigenvalues --- 0.33080 0.33082 0.33119 0.33164 0.33226 Eigenvalues --- 0.33236 0.33308 0.33321 0.33340 0.33510 Eigenvalues --- 0.49553 0.49787 0.50042 0.50141 0.54823 Eigenvalues --- 0.55574 0.55939 0.56246 0.56273 0.56392 Eigenvalues --- 0.56504 0.56678 0.56847 0.73765 RFO step: Lambda=-9.27513007D-02 EMin= 4.17343581D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.05896153 RMS(Int)= 0.00043265 Iteration 2 RMS(Cart)= 0.00069770 RMS(Int)= 0.00013602 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83204 -0.01801 0.00000 -0.03517 -0.03499 2.79706 R2 2.90528 -0.01140 0.00000 -0.02100 -0.02097 2.88431 R3 2.10680 -0.01271 0.00000 -0.02254 -0.02254 2.08426 R4 2.10722 -0.01655 0.00000 -0.02937 -0.02937 2.07785 R5 2.80466 -0.03764 0.00000 -0.06734 -0.06716 2.73750 R6 2.39046 0.02420 0.00000 0.02101 0.02090 2.41136 R7 2.86254 0.00964 0.00000 0.02303 0.02274 2.88528 R8 2.55289 0.10191 0.00000 0.11664 0.11664 2.66954 R9 2.11230 -0.01520 0.00000 -0.02717 -0.02717 2.08513 R10 2.87014 0.00858 0.00000 0.01584 0.01584 2.88598 R11 2.54022 0.05623 0.00000 0.06306 0.06307 2.60328 R12 2.54581 0.05119 0.00000 0.05783 0.05783 2.60364 R13 2.53657 0.05317 0.00000 0.05929 0.05929 2.59586 R14 2.08980 -0.01193 0.00000 -0.02068 -0.02068 2.06912 R15 2.53739 0.05045 0.00000 0.05623 0.05623 2.59361 R16 2.08459 -0.01109 0.00000 -0.01909 -0.01909 2.06550 R17 2.53629 0.05399 0.00000 0.05991 0.05990 2.59619 R18 2.08843 -0.01243 0.00000 -0.02151 -0.02151 2.06692 R19 2.53987 0.05088 0.00000 0.05677 0.05676 2.59664 R20 2.08908 -0.01298 0.00000 -0.02248 -0.02248 2.06660 R21 2.08514 -0.01138 0.00000 -0.01960 -0.01960 2.06554 R22 2.54818 0.06144 0.00000 0.06993 0.06994 2.61812 R23 2.54753 0.05907 0.00000 0.06726 0.06727 2.61480 R24 2.54130 0.04516 0.00000 0.05056 0.05055 2.59186 R25 2.08657 -0.01308 0.00000 -0.02258 -0.02258 2.06399 R26 2.53482 0.05647 0.00000 0.06234 0.06232 2.59715 R27 2.08639 -0.01218 0.00000 -0.02102 -0.02102 2.06537 R28 2.53378 0.05361 0.00000 0.05915 0.05914 2.59292 R29 2.08491 -0.01135 0.00000 -0.01954 -0.01954 2.06536 R30 2.53911 0.04974 0.00000 0.05566 0.05566 2.59478 R31 2.08911 -0.01304 0.00000 -0.02259 -0.02259 2.06652 R32 2.08165 -0.01199 0.00000 -0.02057 -0.02057 2.06108 A1 1.80217 0.00686 0.00000 0.01426 0.01453 1.81670 A2 1.87376 -0.00403 0.00000 -0.00438 -0.00478 1.86898 A3 1.95077 -0.00376 0.00000 -0.01885 -0.01871 1.93205 A4 1.95927 0.00268 0.00000 0.00538 0.00546 1.96473 A5 1.98162 -0.00396 0.00000 -0.00430 -0.00448 1.97714 A6 1.89298 0.00211 0.00000 0.00723 0.00722 1.90020 A7 1.81332 0.02427 0.00000 0.04566 0.04599 1.85931 A8 2.01499 -0.03063 0.00000 -0.06469 -0.06473 1.95026 A9 1.88931 0.02054 0.00000 0.05410 0.05364 1.94295 A10 2.18609 -0.01682 0.00000 -0.04119 -0.04098 2.14511 A11 2.20614 -0.00376 0.00000 -0.01287 -0.01265 2.19349 A12 1.83010 -0.02279 0.00000 -0.05634 -0.05648 1.77362 A13 1.89488 0.00552 0.00000 0.01254 0.01259 1.90747 A14 1.93774 0.01039 0.00000 0.02536 0.02596 1.96369 A15 1.93467 0.00702 0.00000 0.01527 0.01556 1.95023 A16 1.90125 0.01015 0.00000 0.03092 0.03110 1.93235 A17 1.96098 -0.01087 0.00000 -0.02907 -0.02939 1.93159 A18 2.09180 0.00395 0.00000 0.00841 0.00840 2.10021 A19 2.12139 -0.00301 0.00000 -0.00649 -0.00650 2.11489 A20 2.06947 -0.00094 0.00000 -0.00190 -0.00189 2.06758 A21 2.10823 0.00139 0.00000 0.00377 0.00378 2.11202 A22 2.09311 -0.00117 0.00000 -0.00326 -0.00327 2.08984 A23 2.08164 -0.00021 0.00000 -0.00045 -0.00046 2.08118 A24 2.09688 -0.00122 0.00000 -0.00249 -0.00249 2.09438 A25 2.08428 0.00154 0.00000 0.00396 0.00395 2.08824 A26 2.10198 -0.00032 0.00000 -0.00145 -0.00145 2.10052 A27 2.08906 -0.00084 0.00000 -0.00216 -0.00217 2.08689 A28 2.10322 -0.00057 0.00000 -0.00180 -0.00180 2.10142 A29 2.09078 0.00142 0.00000 0.00400 0.00400 2.09477 A30 2.09140 0.00293 0.00000 0.00632 0.00630 2.09771 A31 2.09098 -0.00018 0.00000 0.00061 0.00061 2.09159 A32 2.10047 -0.00273 0.00000 -0.00678 -0.00679 2.09368 A33 2.11111 -0.00130 0.00000 -0.00346 -0.00346 2.10765 A34 2.10513 -0.00177 0.00000 -0.00527 -0.00527 2.09986 A35 2.06667 0.00308 0.00000 0.00881 0.00881 2.07547 A36 2.11353 -0.00039 0.00000 -0.00127 -0.00128 2.11225 A37 2.12454 0.00012 0.00000 -0.00019 -0.00020 2.12434 A38 2.04511 0.00027 0.00000 0.00146 0.00149 2.04659 A39 2.12302 -0.00146 0.00000 -0.00322 -0.00321 2.11981 A40 2.11537 -0.00526 0.00000 -0.01579 -0.01579 2.09958 A41 2.04479 0.00672 0.00000 0.01901 0.01901 2.06379 A42 2.09660 0.00119 0.00000 0.00207 0.00205 2.09866 A43 2.09507 -0.00184 0.00000 -0.00464 -0.00464 2.09043 A44 2.09151 0.00065 0.00000 0.00257 0.00258 2.09409 A45 2.08050 0.00117 0.00000 0.00185 0.00183 2.08233 A46 2.10385 -0.00077 0.00000 -0.00146 -0.00145 2.10241 A47 2.09876 -0.00040 0.00000 -0.00037 -0.00036 2.09840 A48 2.09701 0.00047 0.00000 0.00094 0.00093 2.09794 A49 2.09379 0.00059 0.00000 0.00192 0.00192 2.09571 A50 2.09238 -0.00105 0.00000 -0.00285 -0.00285 2.08953 A51 2.12402 -0.00164 0.00000 -0.00308 -0.00306 2.12095 A52 2.12359 -0.00342 0.00000 -0.01077 -0.01077 2.11281 A53 2.03557 0.00506 0.00000 0.01385 0.01384 2.04941 D1 -0.31944 -0.00863 0.00000 -0.02566 -0.02600 -0.34544 D2 1.75356 -0.00402 0.00000 -0.01455 -0.01481 1.73875 D3 -2.45581 -0.00614 0.00000 -0.01933 -0.01957 -2.47538 D4 0.35472 0.00058 0.00000 0.00775 0.00721 0.36193 D5 2.42337 -0.00059 0.00000 0.00189 0.00162 2.42499 D6 -1.69587 -0.00358 0.00000 -0.00926 -0.00927 -1.70513 D7 -1.65794 0.00021 0.00000 0.00239 0.00198 -1.65596 D8 0.41072 -0.00096 0.00000 -0.00347 -0.00361 0.40710 D9 2.57466 -0.00395 0.00000 -0.01461 -0.01450 2.56017 D10 2.47033 -0.00165 0.00000 -0.00821 -0.00855 2.46178 D11 -1.74420 -0.00282 0.00000 -0.01407 -0.01415 -1.75835 D12 0.41974 -0.00581 0.00000 -0.02522 -0.02503 0.39471 D13 0.18020 0.00014 0.00000 0.00577 0.00591 0.18611 D14 0.05501 0.00420 0.00000 0.00878 0.00888 0.06389 D15 3.13806 0.00370 0.00000 0.00931 0.00924 -3.13589 D16 -0.26257 -0.00352 0.00000 -0.01230 -0.01238 -0.27495 D17 -2.30413 -0.00065 0.00000 -0.00290 -0.00290 -2.30703 D18 1.81276 0.00133 0.00000 0.00217 0.00169 1.81445 D19 2.93842 -0.00247 0.00000 -0.01167 -0.01164 2.92679 D20 0.89687 0.00039 0.00000 -0.00226 -0.00216 0.89471 D21 -1.26943 0.00238 0.00000 0.00281 0.00244 -1.26699 D22 0.03739 -0.00026 0.00000 -0.00262 -0.00254 0.03484 D23 -3.10116 -0.00056 0.00000 -0.00446 -0.00438 -3.10555 D24 3.10989 -0.00019 0.00000 -0.00011 -0.00019 3.10969 D25 -0.02866 -0.00049 0.00000 -0.00195 -0.00203 -0.03070 D26 -2.03570 -0.00712 0.00000 -0.01312 -0.01291 -2.04861 D27 1.07060 -0.00703 0.00000 -0.01244 -0.01223 1.05837 D28 2.24077 0.00868 0.00000 0.02273 0.02254 2.26330 D29 -0.93612 0.00878 0.00000 0.02341 0.02321 -0.91291 D30 0.09010 -0.00017 0.00000 0.00084 0.00083 0.09094 D31 -3.08678 -0.00008 0.00000 0.00152 0.00151 -3.08527 D32 3.09687 0.00042 0.00000 0.00274 0.00273 3.09960 D33 -0.02257 -0.00010 0.00000 -0.00038 -0.00038 -0.02296 D34 -0.01048 0.00037 0.00000 0.00218 0.00218 -0.00830 D35 -3.12992 -0.00015 0.00000 -0.00094 -0.00094 -3.13086 D36 -3.11322 -0.00001 0.00000 0.00017 0.00017 -3.11305 D37 0.00283 0.00061 0.00000 0.00381 0.00379 0.00663 D38 -0.00648 0.00018 0.00000 0.00105 0.00104 -0.00544 D39 3.10957 0.00080 0.00000 0.00468 0.00466 3.11423 D40 0.01410 -0.00043 0.00000 -0.00247 -0.00246 0.01163 D41 -3.11652 -0.00066 0.00000 -0.00394 -0.00394 -3.12047 D42 3.13368 0.00008 0.00000 0.00060 0.00060 3.13428 D43 0.00306 -0.00015 0.00000 -0.00088 -0.00088 0.00218 D44 -0.00061 -0.00009 0.00000 -0.00050 -0.00049 -0.00110 D45 -3.12454 -0.00047 0.00000 -0.00283 -0.00283 -3.12737 D46 3.12990 0.00016 0.00000 0.00102 0.00103 3.13093 D47 0.00597 -0.00022 0.00000 -0.00131 -0.00131 0.00466 D48 -0.01612 0.00060 0.00000 0.00362 0.00362 -0.01250 D49 -3.13004 -0.00037 0.00000 -0.00230 -0.00232 -3.13237 D50 3.10794 0.00096 0.00000 0.00588 0.00589 3.11382 D51 -0.00599 -0.00001 0.00000 -0.00004 -0.00005 -0.00604 D52 0.01983 -0.00066 0.00000 -0.00393 -0.00393 0.01590 D53 -3.09678 -0.00120 0.00000 -0.00729 -0.00730 -3.10408 D54 3.13359 0.00036 0.00000 0.00214 0.00214 3.13573 D55 0.01699 -0.00018 0.00000 -0.00122 -0.00123 0.01576 D56 -3.12649 -0.00041 0.00000 -0.00251 -0.00251 -3.12900 D57 0.01902 -0.00047 0.00000 -0.00279 -0.00279 0.01622 D58 0.01219 -0.00013 0.00000 -0.00075 -0.00075 0.01144 D59 -3.12549 -0.00018 0.00000 -0.00104 -0.00103 -3.12652 D60 3.12612 0.00045 0.00000 0.00273 0.00273 3.12886 D61 -0.00876 0.00041 0.00000 0.00252 0.00252 -0.00624 D62 -0.01254 0.00016 0.00000 0.00097 0.00097 -0.01158 D63 3.13576 0.00012 0.00000 0.00075 0.00075 3.13651 D64 -0.00079 -0.00007 0.00000 -0.00040 -0.00040 -0.00119 D65 -3.13917 -0.00009 0.00000 -0.00051 -0.00051 -3.13968 D66 3.13704 -0.00004 0.00000 -0.00020 -0.00020 3.13685 D67 -0.00134 -0.00006 0.00000 -0.00031 -0.00031 -0.00164 D68 -0.01067 0.00022 0.00000 0.00135 0.00135 -0.00932 D69 -3.13941 -0.00011 0.00000 -0.00065 -0.00065 -3.14006 D70 3.12771 0.00023 0.00000 0.00145 0.00145 3.12916 D71 -0.00103 -0.00010 0.00000 -0.00055 -0.00055 -0.00158 D72 0.01034 -0.00019 0.00000 -0.00115 -0.00115 0.00919 D73 -3.12704 -0.00031 0.00000 -0.00189 -0.00189 -3.12894 D74 3.13912 0.00013 0.00000 0.00084 0.00084 3.13996 D75 0.00173 0.00001 0.00000 0.00010 0.00010 0.00183 D76 0.00147 -0.00000 0.00000 -0.00003 -0.00003 0.00144 D77 3.13667 0.00001 0.00000 0.00009 0.00009 3.13677 D78 3.13886 0.00012 0.00000 0.00072 0.00072 3.13958 D79 -0.00912 0.00013 0.00000 0.00084 0.00084 -0.00828 Item Value Threshold Converged? Maximum Force 0.101905 0.000450 NO RMS Force 0.018086 0.000300 NO Maximum Displacement 0.151985 0.001800 NO RMS Displacement 0.059180 0.001200 NO Predicted change in Energy=-4.747860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006383 -0.020527 0.023666 2 8 0 0.030364 -0.033684 1.503551 3 7 0 1.425601 -0.041067 1.893119 4 6 0 2.194752 0.184877 0.900332 5 6 0 1.394534 0.480304 -0.365990 6 1 0 1.763460 -0.101803 -1.227701 7 6 0 1.410388 1.975075 -0.678622 8 6 0 1.744721 2.418678 -1.939263 9 6 0 1.716062 3.756566 -2.249424 10 6 0 1.363497 4.675375 -1.292767 11 6 0 1.039649 4.247156 -0.028174 12 6 0 1.054457 2.906409 0.272286 13 1 0 0.758959 2.586139 1.274701 14 1 0 0.749702 4.974699 0.735088 15 1 0 1.325620 5.741051 -1.536124 16 1 0 1.966450 4.082242 -3.262303 17 1 0 2.021056 1.695831 -2.713865 18 6 0 3.602343 0.223878 1.013328 19 6 0 4.228719 -0.026026 2.223565 20 6 0 5.593824 0.023814 2.346684 21 6 0 6.376534 0.325048 1.257895 22 6 0 5.778532 0.563997 0.046287 23 6 0 4.411451 0.512635 -0.071368 24 1 0 3.983938 0.714551 -1.054240 25 1 0 6.389970 0.793124 -0.830929 26 1 0 7.464736 0.364317 1.351699 27 1 0 6.059267 -0.179920 3.314355 28 1 0 3.638543 -0.272974 3.108801 29 1 0 -0.178013 -1.056565 -0.306640 30 1 0 -0.806646 0.620739 -0.346163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.480138 0.000000 3 N 2.347223 1.448621 0.000000 4 C 2.366368 2.257481 1.276037 0.000000 5 C 1.526312 2.370723 2.318700 1.526826 0.000000 6 H 2.158667 3.235429 3.139643 2.190142 1.103404 7 C 2.539068 3.271309 3.267861 2.512595 1.527197 8 C 3.581149 4.561367 4.565012 3.640837 2.520934 9 C 4.728252 5.593960 5.627348 4.786133 3.792702 10 C 5.062238 5.636655 5.691972 5.066087 4.296335 11 C 4.391292 4.657298 4.714783 4.324176 3.798583 12 C 3.118851 3.347974 3.384149 3.016861 2.531607 13 H 2.987669 2.728863 2.780119 2.822713 2.744150 14 H 5.100091 5.117801 5.191896 5.005784 4.672019 15 H 6.113028 6.653186 6.723287 6.128848 5.389751 16 H 5.610006 6.588068 6.623637 5.706935 4.657217 17 H 3.807738 4.974000 4.959404 3.921170 2.717085 18 C 3.737659 3.614650 2.362718 1.412657 2.615854 19 C 4.761062 4.259656 2.822569 2.435661 3.872308 20 C 6.051271 5.627279 4.193330 3.697507 5.020061 21 C 6.497812 6.361046 5.004927 4.199380 5.242273 22 C 5.801714 5.960057 4.767065 3.703593 4.404136 23 C 4.438233 4.687511 3.616780 2.442412 3.031441 24 H 4.186068 4.767904 3.975296 2.702239 2.689530 25 H 6.491729 6.824808 5.723747 4.578983 5.026769 26 H 7.585434 7.446567 6.076893 5.292321 6.309617 27 H 6.891404 6.296671 4.848717 4.571111 5.978342 28 H 4.772251 3.956393 2.535504 2.677965 4.204424 29 H 1.102941 2.089617 2.905470 2.937341 2.199635 30 H 1.099551 2.133143 3.230371 3.279042 2.205744 6 7 8 9 10 6 H 0.000000 7 C 2.177055 0.000000 8 C 2.619064 1.377598 0.000000 9 C 3.991638 2.394695 1.373668 0.000000 10 C 4.794334 2.769656 2.378229 1.372482 0.000000 11 C 4.569050 2.392255 2.737284 2.373218 1.373843 12 C 3.435402 1.377787 2.367551 2.742172 2.382044 13 H 3.807370 2.147843 3.365907 3.834762 3.364857 14 H 5.536345 3.381246 3.830856 3.365265 2.139751 15 H 5.867348 3.863298 3.372882 2.144627 1.093765 16 H 4.656935 3.380054 2.137064 1.093016 2.143463 17 H 2.346600 2.143153 1.094932 2.134327 3.365945 18 C 2.917151 3.276287 4.121371 5.165606 5.490568 19 C 4.241990 4.513323 5.429177 6.374094 6.532783 20 C 5.240581 5.519151 6.238614 7.077759 7.264866 21 C 5.257455 5.579900 6.004897 6.767318 7.110679 22 C 4.264638 4.647292 4.863526 5.653888 6.179728 23 C 2.954064 3.393208 3.772728 4.746802 5.301909 24 H 2.372140 2.890185 2.949814 3.978137 4.755179 25 H 4.728945 5.120199 5.044717 5.713101 6.367935 26 H 6.274960 6.585733 6.911541 7.584371 7.924868 27 H 6.252226 6.496149 7.277948 8.081769 8.176168 28 H 4.727630 4.935886 6.026151 6.974503 7.002556 29 H 2.351433 3.442707 4.294144 5.525229 6.016962 30 H 2.811516 2.619160 3.504287 4.451951 4.695280 11 12 13 14 15 11 C 0.000000 12 C 1.374080 0.000000 13 H 2.129612 1.093036 0.000000 14 H 1.093598 2.141234 2.448773 0.000000 15 H 2.141826 3.373288 4.263252 2.465234 0.000000 16 H 3.368345 3.835053 4.927551 4.272714 2.478307 17 H 3.832147 3.364062 4.277171 4.925707 4.270188 18 C 4.882509 3.773174 3.705863 5.548449 6.490175 19 C 5.787969 4.741582 4.445557 6.271075 7.471441 20 C 6.649592 5.763534 5.575892 7.111541 8.122842 21 C 6.746795 5.996611 6.055572 7.318048 7.915261 22 C 6.002352 5.277770 5.549250 6.724424 7.009590 23 C 5.031656 4.137349 4.410443 5.828275 6.245334 24 H 4.711788 3.891757 4.396282 5.640110 5.706537 25 H 6.418777 5.843865 6.273505 7.193790 7.115260 26 H 7.632970 6.979903 7.064691 8.168692 8.656647 27 H 7.481181 6.620252 6.317003 7.836721 8.999581 28 H 6.084935 4.983151 4.453140 6.443446 7.943138 29 H 5.448825 4.190382 4.080177 6.190476 7.069663 30 H 4.081767 3.011723 2.990170 4.748504 5.672756 16 17 18 19 20 16 H 0.000000 17 H 2.449229 0.000000 18 C 5.986998 4.308026 0.000000 19 C 7.217373 5.675983 1.385450 0.000000 20 C 7.815972 6.416344 2.404965 1.371551 0.000000 21 C 7.348301 6.051786 2.786787 2.380941 1.374351 22 C 6.152788 4.797720 2.405546 2.736894 2.370178 23 C 5.376075 3.754561 1.383692 2.364374 2.735677 24 H 4.504125 2.751394 2.158985 3.369329 3.825590 25 H 6.024733 4.842286 3.390604 3.830398 3.364954 26 H 8.083510 6.923539 3.879729 3.374067 2.146218 27 H 8.841358 7.494333 3.390318 2.136448 1.092947 28 H 7.896504 6.355777 2.153875 1.092215 2.119440 29 H 6.304126 4.266887 4.203919 5.184905 6.443714 30 H 5.308101 3.841580 4.630864 5.690054 6.969488 21 22 23 24 25 21 C 0.000000 22 C 1.372113 0.000000 23 C 2.379849 1.373096 0.000000 24 H 3.349955 2.110544 1.090676 0.000000 25 H 2.140669 1.093556 2.137790 2.417650 0.000000 26 H 1.092944 2.141788 3.371894 4.245841 2.470398 27 H 2.141187 3.363405 3.828584 4.918506 4.270780 28 H 3.358582 3.828716 3.365716 4.292484 4.922234 29 H 6.878859 6.183139 4.856018 4.584495 6.843583 30 H 7.366037 6.597106 5.226445 4.843539 7.214984 26 27 28 29 30 26 H 0.000000 27 H 2.474583 0.000000 28 H 4.258321 2.431217 0.000000 29 H 7.948623 7.265244 5.181250 0.000000 30 H 8.447737 7.821842 5.700457 1.791672 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.239436 2.383704 -0.935088 2 8 0 0.587542 3.008301 0.237824 3 7 0 -0.602130 2.228545 0.511984 4 6 0 -0.623235 1.145498 -0.162432 5 6 0 0.656688 0.973641 -0.976962 6 1 0 0.441214 0.699216 -2.023749 7 6 0 1.575944 -0.058478 -0.327323 8 6 0 2.102692 -1.089045 -1.074481 9 6 0 2.969672 -1.996618 -0.516250 10 6 0 3.312757 -1.892649 0.808585 11 6 0 2.784880 -0.876670 1.567912 12 6 0 1.930616 0.037889 1.000539 13 1 0 1.550792 0.858285 1.614877 14 1 0 3.061989 -0.784542 2.621800 15 1 0 4.012779 -2.603727 1.256536 16 1 0 3.389817 -2.793960 -1.134642 17 1 0 1.842856 -1.179538 -2.134279 18 6 0 -1.679932 0.211458 -0.081431 19 6 0 -2.784605 0.450757 0.719760 20 6 0 -3.808726 -0.456436 0.816352 21 6 0 -3.758842 -1.634500 0.110294 22 6 0 -2.680194 -1.887216 -0.699243 23 6 0 -1.657755 -0.975435 -0.792342 24 1 0 -0.820557 -1.224488 -1.445524 25 1 0 -2.633224 -2.815233 -1.275821 26 1 0 -4.573633 -2.359258 0.183549 27 1 0 -4.668197 -0.238656 1.455424 28 1 0 -2.860045 1.378296 1.291522 29 1 0 0.961008 2.983229 -1.817995 30 1 0 2.333410 2.398764 -0.825522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7015194 0.3742026 0.2870295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1120.1823943776 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.23D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.24D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999957 0.002257 -0.000001 -0.008983 Ang= 1.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.536075757 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0036 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 -0.001577135 -0.007878494 0.011717391 2 8 0.024679410 0.003784796 -0.013137868 3 7 -0.022799560 -0.004868348 0.010611715 4 6 -0.049876646 -0.001688336 -0.012881261 5 6 0.002474946 0.002078291 -0.010680198 6 1 -0.000260359 0.006914845 0.004902496 7 6 0.002199685 -0.018728104 -0.001968990 8 6 0.005323908 -0.014988844 -0.016789391 9 6 0.005354492 0.006886016 -0.021573280 10 6 -0.000723888 0.023859953 -0.005207229 11 6 -0.007045883 0.014155167 0.014505716 12 6 -0.006914656 -0.004454276 0.023439467 13 1 0.003040719 0.000469273 -0.005110066 14 1 0.001771890 -0.004669896 -0.003872084 15 1 0.001075741 -0.006172679 0.001215679 16 1 -0.001022975 -0.001343248 0.005488201 17 1 -0.001410161 0.003585069 0.004464491 18 6 0.023057515 0.000492331 0.003329279 19 6 -0.007387214 -0.006544016 0.025622905 20 6 0.006796121 -0.003971782 0.018662509 21 6 0.024029360 0.000697178 0.000462336 22 6 0.012996468 0.004180312 -0.016771344 23 6 -0.007526081 0.004695433 -0.024237069 24 1 -0.000426777 -0.001052903 0.005973868 25 1 -0.003948079 -0.001039100 0.004939482 26 1 -0.005772974 -0.000111205 -0.000308955 27 1 -0.003082659 0.001165728 -0.005008580 28 1 0.000412443 0.001943956 -0.006889907 29 1 0.002234161 0.005173550 0.001404048 30 1 0.004328187 -0.002570669 0.007696637 ------------------------------------------------------------------- Cartesian Forces: Max 0.049876646 RMS 0.011322225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039480650 RMS 0.006647128 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.61D-02 DEPred=-4.75D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2301D-01 Trust test= 9.71D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00517 0.01419 0.01654 0.01873 Eigenvalues --- 0.02738 0.02764 0.02782 0.02795 0.02804 Eigenvalues --- 0.02805 0.02813 0.02824 0.02838 0.02839 Eigenvalues --- 0.02841 0.02842 0.02849 0.02849 0.02851 Eigenvalues --- 0.02852 0.02858 0.02868 0.04362 0.04986 Eigenvalues --- 0.05444 0.05755 0.06479 0.10318 0.10875 Eigenvalues --- 0.13405 0.15968 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.20008 0.21997 0.22000 0.22000 Eigenvalues --- 0.22007 0.23408 0.23473 0.24698 0.24949 Eigenvalues --- 0.24993 0.25051 0.28116 0.29889 0.30511 Eigenvalues --- 0.30925 0.31818 0.32079 0.32126 0.32532 Eigenvalues --- 0.33047 0.33081 0.33101 0.33138 0.33231 Eigenvalues --- 0.33255 0.33313 0.33328 0.33345 0.33523 Eigenvalues --- 0.49826 0.50036 0.50284 0.50368 0.54164 Eigenvalues --- 0.55571 0.55914 0.56260 0.56337 0.56504 Eigenvalues --- 0.56651 0.56840 0.60548 0.73749 RFO step: Lambda=-4.75471681D-03 EMin= 4.27487053D-03 Quartic linear search produced a step of 0.65800. Iteration 1 RMS(Cart)= 0.06676384 RMS(Int)= 0.00124288 Iteration 2 RMS(Cart)= 0.00171811 RMS(Int)= 0.00032384 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00032384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79706 -0.01366 -0.02302 -0.03944 -0.06246 2.73460 R2 2.88431 -0.00131 -0.01380 0.01780 0.00431 2.88862 R3 2.08426 -0.00565 -0.01483 -0.00621 -0.02105 2.06321 R4 2.07785 -0.00729 -0.01933 -0.00772 -0.02704 2.05081 R5 2.73750 -0.02385 -0.04419 -0.05584 -0.09999 2.63751 R6 2.41136 0.00791 0.01375 -0.00216 0.01140 2.42276 R7 2.88528 -0.00070 0.01496 -0.01628 -0.00152 2.88376 R8 2.66954 0.03948 0.07675 0.00841 0.08516 2.75469 R9 2.08513 -0.00756 -0.01787 -0.01162 -0.02950 2.05563 R10 2.88598 -0.00025 0.01042 -0.01727 -0.00685 2.87914 R11 2.60328 0.01764 0.04150 -0.00770 0.03379 2.63707 R12 2.60364 0.01782 0.03805 -0.00184 0.03621 2.63985 R13 2.59586 0.01757 0.03901 -0.00465 0.03435 2.63021 R14 2.06912 -0.00588 -0.01361 -0.00847 -0.02207 2.04705 R15 2.59361 0.01737 0.03700 -0.00235 0.03464 2.62826 R16 2.06550 -0.00572 -0.01256 -0.00903 -0.02159 2.04391 R17 2.59619 0.01789 0.03941 -0.00449 0.03493 2.63111 R18 2.06692 -0.00632 -0.01415 -0.00975 -0.02390 2.04302 R19 2.59664 0.01642 0.03735 -0.00554 0.03182 2.62845 R20 2.06660 -0.00628 -0.01479 -0.00861 -0.02340 2.04321 R21 2.06554 -0.00565 -0.01290 -0.00817 -0.02107 2.04446 R22 2.61812 0.01889 0.04602 -0.00982 0.03621 2.65433 R23 2.61480 0.01713 0.04426 -0.01251 0.03177 2.64656 R24 2.59186 0.01433 0.03326 -0.00566 0.02761 2.61946 R25 2.06399 -0.00625 -0.01486 -0.00822 -0.02308 2.04090 R26 2.59715 0.01920 0.04101 -0.00310 0.03789 2.63504 R27 2.06537 -0.00596 -0.01383 -0.00838 -0.02222 2.04315 R28 2.59292 0.01755 0.03892 -0.00490 0.03400 2.62692 R29 2.06536 -0.00578 -0.01286 -0.00887 -0.02173 2.04363 R30 2.59478 0.01674 0.03663 -0.00346 0.03316 2.62794 R31 2.06652 -0.00639 -0.01487 -0.00903 -0.02389 2.04263 R32 2.06108 -0.00541 -0.01353 -0.00592 -0.01946 2.04162 A1 1.81670 0.00427 0.00956 0.01150 0.02149 1.83819 A2 1.86898 -0.00147 -0.00315 0.01551 0.01157 1.88056 A3 1.93205 -0.00390 -0.01231 -0.05649 -0.06834 1.86371 A4 1.96473 -0.00001 0.00359 -0.00793 -0.00426 1.96047 A5 1.97714 -0.00055 -0.00295 0.01733 0.01388 1.99102 A6 1.90020 0.00147 0.00475 0.01726 0.02187 1.92207 A7 1.85931 0.00832 0.03026 -0.00662 0.02323 1.88254 A8 1.95026 -0.00784 -0.04259 0.01136 -0.03168 1.91858 A9 1.94295 0.00612 0.03530 0.00187 0.03649 1.97944 A10 2.14511 -0.00597 -0.02696 -0.00459 -0.03148 2.11363 A11 2.19349 -0.00015 -0.00832 0.00450 -0.00371 2.18978 A12 1.77362 -0.01183 -0.03716 -0.02845 -0.06562 1.70800 A13 1.90747 0.00354 0.00828 0.01962 0.02748 1.93495 A14 1.96369 0.00574 0.01708 0.02235 0.04040 2.00410 A15 1.95023 0.00314 0.01024 -0.01389 -0.00272 1.94751 A16 1.93235 0.00528 0.02046 0.02118 0.04200 1.97435 A17 1.93159 -0.00589 -0.01934 -0.02046 -0.04038 1.89121 A18 2.10021 0.00055 0.00553 -0.00515 0.00036 2.10057 A19 2.11489 -0.00113 -0.00427 -0.00056 -0.00484 2.11005 A20 2.06758 0.00058 -0.00124 0.00587 0.00464 2.07222 A21 2.11202 -0.00013 0.00249 -0.00443 -0.00198 2.11004 A22 2.08984 -0.00036 -0.00215 -0.00034 -0.00253 2.08731 A23 2.08118 0.00049 -0.00030 0.00499 0.00465 2.08583 A24 2.09438 -0.00024 -0.00164 0.00133 -0.00032 2.09407 A25 2.08824 0.00048 0.00260 -0.00008 0.00251 2.09074 A26 2.10052 -0.00024 -0.00095 -0.00118 -0.00215 2.09837 A27 2.08689 -0.00020 -0.00143 0.00096 -0.00047 2.08642 A28 2.10142 -0.00034 -0.00118 -0.00153 -0.00275 2.09867 A29 2.09477 0.00054 0.00263 0.00073 0.00332 2.09810 A30 2.09771 0.00087 0.00415 -0.00051 0.00354 2.10125 A31 2.09159 0.00028 0.00040 0.00344 0.00370 2.09529 A32 2.09368 -0.00114 -0.00446 -0.00245 -0.00706 2.08662 A33 2.10765 -0.00087 -0.00228 -0.00297 -0.00528 2.10237 A34 2.09986 -0.00094 -0.00347 -0.00426 -0.00780 2.09206 A35 2.07547 0.00183 0.00579 0.00757 0.01329 2.08876 A36 2.11225 -0.00078 -0.00084 -0.00383 -0.00469 2.10755 A37 2.12434 -0.00205 -0.00013 -0.01322 -0.01337 2.11097 A38 2.04659 0.00283 0.00098 0.01705 0.01804 2.06464 A39 2.11981 -0.00196 -0.00211 -0.01101 -0.01312 2.10669 A40 2.09958 -0.00264 -0.01039 -0.01110 -0.02150 2.07808 A41 2.06379 0.00460 0.01251 0.02212 0.03462 2.09841 A42 2.09866 0.00053 0.00135 0.00196 0.00330 2.10196 A43 2.09043 -0.00088 -0.00305 -0.00302 -0.00606 2.08437 A44 2.09409 0.00034 0.00170 0.00106 0.00276 2.09686 A45 2.08233 0.00033 0.00120 0.00112 0.00227 2.08460 A46 2.10241 -0.00033 -0.00095 -0.00156 -0.00252 2.09989 A47 2.09840 0.00000 -0.00024 0.00054 0.00030 2.09870 A48 2.09794 0.00011 0.00061 0.00067 0.00126 2.09920 A49 2.09571 0.00040 0.00126 0.00151 0.00278 2.09849 A50 2.08953 -0.00051 -0.00187 -0.00216 -0.00403 2.08550 A51 2.12095 -0.00184 -0.00202 -0.00967 -0.01168 2.10927 A52 2.11281 -0.00192 -0.00709 -0.00971 -0.01680 2.09601 A53 2.04941 0.00376 0.00911 0.01937 0.02847 2.07788 D1 -0.34544 -0.00396 -0.01711 -0.03818 -0.05634 -0.40179 D2 1.73875 -0.00253 -0.00975 -0.03441 -0.04470 1.69405 D3 -2.47538 -0.00380 -0.01288 -0.03573 -0.04925 -2.52464 D4 0.36193 0.00077 0.00475 0.01697 0.02060 0.38254 D5 2.42499 -0.00017 0.00106 -0.00503 -0.00484 2.42015 D6 -1.70513 -0.00118 -0.00610 -0.00159 -0.00748 -1.71261 D7 -1.65596 0.00003 0.00130 -0.00428 -0.00376 -1.65971 D8 0.40710 -0.00091 -0.00238 -0.02629 -0.02920 0.37790 D9 2.56017 -0.00193 -0.00954 -0.02285 -0.03184 2.52833 D10 2.46178 -0.00152 -0.00563 -0.03491 -0.04131 2.42046 D11 -1.75835 -0.00245 -0.00931 -0.05692 -0.06676 -1.82511 D12 0.39471 -0.00347 -0.01647 -0.05348 -0.06939 0.32532 D13 0.18611 0.00049 0.00389 0.04559 0.04904 0.23515 D14 0.06389 0.00210 0.00584 -0.03173 -0.02587 0.03802 D15 -3.13589 0.00208 0.00608 0.00025 0.00601 -3.12988 D16 -0.27495 -0.00133 -0.00815 0.01274 0.00504 -0.26991 D17 -2.30703 -0.00030 -0.00191 0.01152 0.00930 -2.29773 D18 1.81445 0.00119 0.00111 0.03255 0.03308 1.84753 D19 2.92679 -0.00109 -0.00766 -0.01994 -0.02745 2.89934 D20 0.89471 -0.00006 -0.00142 -0.02116 -0.02319 0.87152 D21 -1.26699 0.00143 0.00160 -0.00013 0.00059 -1.26640 D22 0.03484 -0.00012 -0.00167 -0.01736 -0.01859 0.01625 D23 -3.10555 -0.00034 -0.00288 -0.02444 -0.02679 -3.13234 D24 3.10969 0.00004 -0.00013 0.01917 0.01851 3.12820 D25 -0.03070 -0.00019 -0.00134 0.01208 0.01030 -0.02039 D26 -2.04861 -0.00377 -0.00849 0.03178 0.02428 -2.02433 D27 1.05837 -0.00365 -0.00805 0.03745 0.03035 1.08872 D28 2.26330 0.00420 0.01483 0.04078 0.05500 2.31830 D29 -0.91291 0.00432 0.01527 0.04644 0.06106 -0.85184 D30 0.09094 0.00060 0.00055 0.05815 0.05838 0.14932 D31 -3.08527 0.00072 0.00099 0.06381 0.06445 -3.02082 D32 3.09960 0.00033 0.00180 0.01158 0.01333 3.11293 D33 -0.02296 -0.00008 -0.00025 -0.00162 -0.00185 -0.02481 D34 -0.00830 0.00025 0.00143 0.00619 0.00757 -0.00073 D35 -3.13086 -0.00017 -0.00062 -0.00701 -0.00760 -3.13846 D36 -3.11305 0.00003 0.00011 0.00075 0.00088 -3.11217 D37 0.00663 0.00057 0.00250 0.01905 0.02143 0.02806 D38 -0.00544 0.00015 0.00069 0.00609 0.00677 0.00133 D39 3.11423 0.00069 0.00307 0.02440 0.02732 3.14156 D40 0.01163 -0.00030 -0.00162 -0.00861 -0.01019 0.00144 D41 -3.12047 -0.00052 -0.00259 -0.01674 -0.01931 -3.13977 D42 3.13428 0.00010 0.00039 0.00447 0.00490 3.13918 D43 0.00218 -0.00012 -0.00058 -0.00366 -0.00422 -0.00204 D44 -0.00110 -0.00006 -0.00032 -0.00133 -0.00162 -0.00272 D45 -3.12737 -0.00040 -0.00186 -0.01376 -0.01561 3.14020 D46 3.13093 0.00017 0.00068 0.00686 0.00756 3.13849 D47 0.00466 -0.00017 -0.00086 -0.00557 -0.00642 -0.00176 D48 -0.01250 0.00044 0.00238 0.01346 0.01585 0.00334 D49 -3.13237 -0.00032 -0.00153 -0.01161 -0.01327 3.13755 D50 3.11382 0.00078 0.00387 0.02582 0.02977 -3.13959 D51 -0.00604 0.00002 -0.00003 0.00075 0.00066 -0.00538 D52 0.01590 -0.00049 -0.00259 -0.01600 -0.01856 -0.00266 D53 -3.10408 -0.00099 -0.00480 -0.03391 -0.03881 3.14030 D54 3.13573 0.00029 0.00141 0.00917 0.01055 -3.13691 D55 0.01576 -0.00021 -0.00081 -0.00874 -0.00971 0.00605 D56 -3.12900 -0.00035 -0.00165 -0.01210 -0.01380 3.14039 D57 0.01622 -0.00037 -0.00184 -0.01253 -0.01440 0.00182 D58 0.01144 -0.00014 -0.00049 -0.00534 -0.00583 0.00561 D59 -3.12652 -0.00016 -0.00068 -0.00577 -0.00643 -3.13295 D60 3.12886 0.00038 0.00180 0.01302 0.01483 -3.13950 D61 -0.00624 0.00040 0.00166 0.01504 0.01670 0.01046 D62 -0.01158 0.00016 0.00064 0.00620 0.00683 -0.00474 D63 3.13651 0.00019 0.00050 0.00823 0.00871 -3.13796 D64 -0.00119 -0.00003 -0.00026 -0.00095 -0.00124 -0.00243 D65 -3.13968 -0.00005 -0.00033 -0.00184 -0.00219 3.14132 D66 3.13685 -0.00002 -0.00013 -0.00059 -0.00075 3.13610 D67 -0.00164 -0.00005 -0.00020 -0.00149 -0.00170 -0.00334 D68 -0.00932 0.00020 0.00089 0.00669 0.00757 -0.00175 D69 -3.14006 -0.00009 -0.00043 -0.00276 -0.00317 3.13996 D70 3.12916 0.00022 0.00095 0.00758 0.00851 3.13767 D71 -0.00158 -0.00006 -0.00036 -0.00187 -0.00223 -0.00381 D72 0.00919 -0.00018 -0.00076 -0.00584 -0.00657 0.00262 D73 -3.12894 -0.00030 -0.00124 -0.01034 -0.01157 -3.14051 D74 3.13996 0.00011 0.00055 0.00357 0.00414 -3.13908 D75 0.00183 -0.00002 0.00007 -0.00093 -0.00086 0.00097 D76 0.00144 -0.00002 -0.00002 -0.00079 -0.00076 0.00068 D77 3.13677 -0.00006 0.00006 -0.00284 -0.00278 3.13398 D78 3.13958 0.00011 0.00047 0.00371 0.00421 -3.13939 D79 -0.00828 0.00006 0.00055 0.00165 0.00219 -0.00609 Item Value Threshold Converged? Maximum Force 0.039481 0.000450 NO RMS Force 0.006647 0.000300 NO Maximum Displacement 0.218643 0.001800 NO RMS Displacement 0.066915 0.001200 NO Predicted change in Energy=-9.232125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040321 -0.053377 0.051278 2 8 0 0.076570 -0.078060 1.497701 3 7 0 1.415217 -0.100993 1.892044 4 6 0 2.169150 0.187395 0.895990 5 6 0 1.393571 0.513956 -0.377026 6 1 0 1.786537 -0.027190 -1.234952 7 6 0 1.387661 2.000869 -0.709184 8 6 0 1.670885 2.435151 -2.004770 9 6 0 1.635424 3.788301 -2.328745 10 6 0 1.316093 4.728082 -1.354476 11 6 0 1.030453 4.304346 -0.059321 12 6 0 1.067099 2.951720 0.262718 13 1 0 0.844305 2.635412 1.273057 14 1 0 0.784863 5.028171 0.705398 15 1 0 1.288557 5.780329 -1.601121 16 1 0 1.856404 4.104938 -3.339066 17 1 0 1.918310 1.709568 -2.770110 18 6 0 3.619971 0.219021 1.034065 19 6 0 4.231482 -0.085651 2.261323 20 6 0 5.611249 -0.056648 2.391096 21 6 0 6.416367 0.273561 1.301552 22 6 0 5.824004 0.572354 0.079987 23 6 0 4.440034 0.545203 -0.053367 24 1 0 4.000253 0.787711 -1.009926 25 1 0 6.435863 0.829019 -0.773314 26 1 0 7.492561 0.297077 1.405339 27 1 0 6.060128 -0.294555 3.345496 28 1 0 3.611251 -0.346783 3.106027 29 1 0 -0.108390 -1.077927 -0.295446 30 1 0 -0.807337 0.562940 -0.230462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447088 0.000000 3 N 2.298048 1.395710 0.000000 4 C 2.302916 2.193494 1.282071 0.000000 5 C 1.528593 2.366343 2.351023 1.526019 0.000000 6 H 2.168950 3.223968 3.149829 2.175627 1.087794 7 C 2.571683 3.303218 3.344393 2.544798 1.523573 8 C 3.616468 4.596235 4.656452 3.703388 2.533267 9 C 4.792426 5.658663 5.743705 4.863158 3.819560 10 C 5.144520 5.724538 5.819766 5.139081 4.326693 11 C 4.470162 4.747599 4.833516 4.377047 3.820975 12 C 3.182701 3.418464 3.477778 3.042539 2.541368 13 H 3.060837 2.828924 2.863039 2.808947 2.743182 14 H 5.177291 5.215651 5.302244 5.038421 4.681913 15 H 6.190366 6.737383 6.841650 6.188046 5.407783 16 H 5.664289 6.637740 6.726738 5.777599 4.677932 17 H 3.820346 4.980144 5.026620 3.977464 2.726112 18 C 3.722092 3.585932 2.387358 1.457720 2.652361 19 C 4.738267 4.224508 2.840414 2.488353 3.920989 20 C 6.042350 5.606361 4.225838 3.760710 5.077095 21 C 6.505693 6.352570 5.049800 4.267407 5.301311 22 C 5.817504 5.955330 4.813975 3.764574 4.454324 23 C 4.441477 4.672696 3.653999 2.487211 3.063767 24 H 4.185051 4.736354 3.986682 2.710320 2.696349 25 H 6.508574 6.813289 5.759856 4.626348 5.067644 26 H 7.582360 7.426048 6.109784 5.348848 6.357794 27 H 6.866449 6.266114 4.870852 4.622994 6.023921 28 H 4.708410 3.892672 2.521256 2.692445 4.217894 29 H 1.091804 2.061389 2.839170 2.864916 2.190122 30 H 1.085240 2.044192 3.144134 3.204591 2.206327 6 7 8 9 10 6 H 0.000000 7 C 2.132735 0.000000 8 C 2.582463 1.395479 0.000000 9 C 3.972051 2.424722 1.391845 0.000000 10 C 4.779981 2.803429 2.409626 1.390813 0.000000 11 C 4.551481 2.419902 2.772872 2.404699 1.392325 12 C 3.410939 1.396950 2.402687 2.781823 2.415115 13 H 3.777216 2.151084 3.386369 3.863677 3.392018 14 H 5.506812 3.395432 3.854063 3.386260 2.148334 15 H 5.840320 3.884544 3.391065 2.148936 1.081117 16 H 4.637527 3.400456 2.145449 1.081591 2.149149 17 H 2.321724 2.147990 1.083251 2.143819 3.387936 18 C 2.927548 3.346208 4.236117 5.290244 5.598626 19 C 4.266745 4.611377 5.577692 6.543374 6.689210 20 C 5.270437 5.628836 6.407742 7.271018 7.441190 21 C 5.287687 5.684588 6.174451 6.956283 7.273930 22 C 4.288316 4.727006 5.006458 5.804180 6.296747 23 C 2.960544 3.444712 3.879183 4.853954 5.380370 24 H 2.369650 2.896176 3.021544 4.041688 4.780164 25 H 4.749993 5.182826 5.176983 5.849866 6.461617 26 H 6.295633 6.681610 7.077578 7.774193 8.086974 27 H 6.270213 6.598587 7.439227 8.273133 8.355986 28 H 4.719726 5.001165 6.133875 7.109118 7.135692 29 H 2.361666 3.447946 4.292939 5.554761 6.071280 30 H 2.843490 2.667365 3.577000 4.557722 4.808406 11 12 13 14 15 11 C 0.000000 12 C 1.390917 0.000000 13 H 2.143648 1.081884 0.000000 14 H 1.081218 2.141792 2.459891 0.000000 15 H 2.149951 3.394697 4.283545 2.477797 0.000000 16 H 3.388021 3.863387 4.945253 4.284653 2.479887 17 H 3.856104 3.386081 4.284609 4.937305 4.281847 18 C 4.958929 3.818347 3.687870 5.592296 6.580869 19 C 5.907965 4.820100 4.455763 6.360131 7.615051 20 C 6.782809 5.850604 5.587571 7.210475 8.288169 21 C 6.863474 6.071770 6.052027 7.394292 8.065014 22 C 6.076619 5.321928 5.520601 6.755619 7.107700 23 C 5.075080 4.155469 4.365506 5.833781 6.303483 24 H 4.700009 3.860823 4.311151 5.591295 5.712184 25 H 6.465767 5.865394 6.222235 7.193974 7.189957 26 H 7.743531 7.045515 7.048732 8.238105 8.808775 27 H 7.618419 6.706129 6.331234 7.945436 9.172847 28 H 6.189745 5.043534 4.461979 6.530055 8.068063 29 H 5.506504 4.234545 4.142067 6.251721 7.119826 30 H 4.171916 3.076200 3.046906 4.832103 5.787281 16 17 18 19 20 16 H 0.000000 17 H 2.462791 0.000000 18 C 6.110220 4.425961 0.000000 19 C 7.386907 5.821417 1.404611 0.000000 20 C 8.015760 6.587515 2.425430 1.386160 0.000000 21 C 7.550368 6.234828 2.809690 2.413280 1.394402 22 C 6.317509 4.966966 2.427524 2.779807 2.404607 23 C 5.490235 3.885297 1.400502 2.408165 2.776574 24 H 4.585301 2.877944 2.155440 3.393715 3.856837 25 H 6.187582 5.017055 3.401171 3.860692 3.387902 26 H 8.293097 7.106461 3.891130 3.393203 2.153177 27 H 9.039370 7.653222 3.400124 2.136123 1.081191 28 H 8.027237 6.451636 2.147844 1.080000 2.143664 29 H 6.323458 4.242829 4.165375 5.133825 6.401155 30 H 5.413380 3.897912 4.617181 5.658565 6.960941 21 22 23 24 25 21 C 0.000000 22 C 1.390106 0.000000 23 C 2.411533 1.390645 0.000000 24 H 3.383029 2.135499 1.080381 0.000000 25 H 2.148019 1.080912 2.140610 2.447424 0.000000 26 H 1.081442 2.148585 3.392243 4.274393 2.479134 27 H 2.151132 3.386863 3.857741 4.938025 4.285813 28 H 3.392585 3.859794 3.385895 4.287128 4.940671 29 H 6.851961 6.169090 4.835422 4.568592 6.833157 30 H 7.390041 6.638611 5.250388 4.875552 7.268385 26 27 28 29 30 26 H 0.000000 27 H 2.483164 0.000000 28 H 4.286194 2.461112 0.000000 29 H 7.909346 7.205605 5.093163 0.000000 30 H 8.463736 7.790048 5.611031 1.784711 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.126653 2.425165 -0.914908 2 8 0 0.453204 3.012257 0.223448 3 7 0 -0.687268 2.251487 0.485290 4 6 0 -0.630865 1.143910 -0.157981 5 6 0 0.659055 0.970391 -0.954681 6 1 0 0.458992 0.655542 -1.976513 7 6 0 1.621673 -0.028404 -0.324560 8 6 0 2.224966 -1.015227 -1.105316 9 6 0 3.131962 -1.912080 -0.548319 10 6 0 3.446392 -1.832734 0.804160 11 6 0 2.850776 -0.850537 1.590989 12 6 0 1.944071 0.044383 1.032728 13 1 0 1.487201 0.802272 1.655100 14 1 0 3.086412 -0.783749 2.644102 15 1 0 4.149350 -2.527993 1.241513 16 1 0 3.590298 -2.668883 -1.170426 17 1 0 1.987333 -1.082531 -2.160036 18 6 0 -1.709200 0.166879 -0.071076 19 6 0 -2.850041 0.423598 0.707069 20 6 0 -3.875476 -0.505594 0.787842 21 6 0 -3.791746 -1.712010 0.093645 22 6 0 -2.670275 -1.976358 -0.684054 23 6 0 -1.639259 -1.046781 -0.766448 24 1 0 -0.773591 -1.275605 -1.370998 25 1 0 -2.592430 -2.906973 -1.228356 26 1 0 -4.592204 -2.436222 0.159233 27 1 0 -4.744174 -0.286711 1.393174 28 1 0 -2.920585 1.359121 1.242065 29 1 0 0.824703 2.982331 -1.803968 30 1 0 2.191823 2.543328 -0.744038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6981448 0.3614091 0.2786410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1111.2798356638 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.05D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.90D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999913 -0.000807 0.001464 -0.013099 Ang= -1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -709.546026170 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004951353 0.001227700 0.001548013 2 8 0.000406672 -0.001018976 0.000768274 3 7 -0.001347885 0.000951600 -0.001773370 4 6 -0.000775975 -0.000898552 -0.000164899 5 6 0.000347583 0.003012044 0.001881175 6 1 0.000723474 -0.002148547 -0.000645316 7 6 -0.000479693 -0.001168995 0.000574545 8 6 -0.000660638 0.000750617 0.001042134 9 6 -0.000418151 -0.000425890 0.001870803 10 6 -0.000157158 -0.002145007 0.000364040 11 6 0.000713436 -0.001436114 -0.000967106 12 6 0.000268630 0.001543464 -0.001891511 13 1 0.000023141 -0.000444117 0.001286694 14 1 -0.000538021 0.001173303 0.001028864 15 1 0.000041494 0.001493621 -0.000338424 16 1 0.000362661 0.000472843 -0.001253393 17 1 0.000256173 -0.000935954 -0.000938931 18 6 0.008280547 0.000472695 0.000652378 19 6 0.001270693 0.000314411 -0.000811195 20 6 -0.001599506 0.000265814 -0.001608734 21 6 -0.001995534 0.000207083 -0.000885527 22 6 -0.000594617 -0.000604715 0.001907336 23 6 -0.000252650 -0.000538885 0.001333500 24 1 -0.000457594 0.000463947 -0.000874126 25 1 0.001159258 0.000428459 -0.001237487 26 1 0.001313099 -0.000063037 0.000162108 27 1 0.000927156 -0.000282377 0.001328382 28 1 -0.000913809 -0.000180560 0.000994153 29 1 0.000773373 -0.001166400 -0.001420450 30 1 -0.001724806 0.000680523 -0.001931929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008280547 RMS 0.001484957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007205832 RMS 0.000985491 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.95D-03 DEPred=-9.23D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 8.4853D-01 1.0280D+00 Trust test= 1.08D+00 RLast= 3.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00515 0.01436 0.01619 0.01876 Eigenvalues --- 0.02738 0.02763 0.02780 0.02796 0.02801 Eigenvalues --- 0.02806 0.02812 0.02824 0.02837 0.02839 Eigenvalues --- 0.02841 0.02841 0.02849 0.02849 0.02850 Eigenvalues --- 0.02852 0.02858 0.02868 0.04244 0.04884 Eigenvalues --- 0.05314 0.05805 0.06530 0.10315 0.11117 Eigenvalues --- 0.13002 0.15875 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.20899 0.21997 0.22000 0.22002 Eigenvalues --- 0.22011 0.23297 0.23480 0.24581 0.24919 Eigenvalues --- 0.25001 0.25059 0.27719 0.29538 0.30515 Eigenvalues --- 0.31303 0.31830 0.32081 0.32222 0.32626 Eigenvalues --- 0.33048 0.33081 0.33106 0.33163 0.33231 Eigenvalues --- 0.33276 0.33315 0.33333 0.33478 0.33786 Eigenvalues --- 0.49942 0.50027 0.50196 0.50477 0.50863 Eigenvalues --- 0.55569 0.55929 0.56266 0.56340 0.56506 Eigenvalues --- 0.56653 0.56830 0.59750 0.73531 RFO step: Lambda=-6.31780718D-04 EMin= 4.47477029D-03 Quartic linear search produced a step of -0.04205. Iteration 1 RMS(Cart)= 0.03773016 RMS(Int)= 0.00047073 Iteration 2 RMS(Cart)= 0.00079685 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73460 0.00041 0.00263 -0.00185 0.00077 2.73537 R2 2.88862 0.00313 -0.00018 0.00997 0.00976 2.89839 R3 2.06321 0.00144 0.00089 0.00290 0.00378 2.06699 R4 2.05081 0.00224 0.00114 0.00487 0.00601 2.05681 R5 2.63751 0.00118 0.00420 -0.00204 0.00219 2.63970 R6 2.42276 0.00046 -0.00048 0.00131 0.00086 2.42362 R7 2.88376 0.00140 0.00006 0.00347 0.00353 2.88728 R8 2.75469 0.00721 -0.00358 0.01834 0.01476 2.76945 R9 2.05563 0.00184 0.00124 0.00363 0.00487 2.06050 R10 2.87914 -0.00126 0.00029 -0.00416 -0.00387 2.87526 R11 2.63707 -0.00055 -0.00142 0.00154 0.00012 2.63719 R12 2.63985 0.00017 -0.00152 0.00285 0.00133 2.64118 R13 2.63021 -0.00032 -0.00144 0.00190 0.00046 2.63066 R14 2.04705 0.00135 0.00093 0.00248 0.00340 2.05045 R15 2.62826 -0.00048 -0.00146 0.00158 0.00013 2.62838 R16 2.04391 0.00138 0.00091 0.00258 0.00349 2.04740 R17 2.63111 -0.00050 -0.00147 0.00160 0.00014 2.63125 R18 2.04302 0.00153 0.00101 0.00288 0.00389 2.04690 R19 2.62845 -0.00069 -0.00134 0.00112 -0.00022 2.62823 R20 2.04321 0.00164 0.00098 0.00321 0.00419 2.04740 R21 2.04446 0.00133 0.00089 0.00245 0.00333 2.04780 R22 2.65433 -0.00026 -0.00152 0.00222 0.00069 2.65502 R23 2.64656 -0.00072 -0.00134 0.00117 -0.00017 2.64640 R24 2.61946 -0.00081 -0.00116 0.00060 -0.00056 2.61890 R25 2.04090 0.00135 0.00097 0.00237 0.00334 2.04425 R26 2.63504 -0.00011 -0.00159 0.00246 0.00087 2.63591 R27 2.04315 0.00162 0.00093 0.00322 0.00415 2.04731 R28 2.62692 -0.00095 -0.00143 0.00082 -0.00061 2.62631 R29 2.04363 0.00132 0.00091 0.00239 0.00331 2.04694 R30 2.62794 -0.00001 -0.00139 0.00234 0.00095 2.62889 R31 2.04263 0.00174 0.00100 0.00347 0.00447 2.04710 R32 2.04162 0.00106 0.00082 0.00176 0.00257 2.04420 A1 1.83819 -0.00202 -0.00090 -0.00469 -0.00577 1.83242 A2 1.88056 0.00121 -0.00049 0.00376 0.00319 1.88375 A3 1.86371 0.00160 0.00287 0.01419 0.01710 1.88081 A4 1.96047 -0.00132 0.00018 -0.01643 -0.01620 1.94427 A5 1.99102 0.00072 -0.00058 0.00564 0.00503 1.99605 A6 1.92207 -0.00006 -0.00092 -0.00085 -0.00182 1.92025 A7 1.88254 0.00039 -0.00098 0.00690 0.00582 1.88836 A8 1.91858 0.00259 0.00133 0.00947 0.01077 1.92935 A9 1.97944 -0.00328 -0.00153 -0.01064 -0.01222 1.96722 A10 2.11363 0.00143 0.00132 0.00357 0.00493 2.11857 A11 2.18978 0.00184 0.00016 0.00700 0.00718 2.19696 A12 1.70800 0.00258 0.00276 0.01079 0.01351 1.72151 A13 1.93495 -0.00083 -0.00116 -0.00743 -0.00852 1.92644 A14 2.00410 -0.00140 -0.00170 -0.00167 -0.00344 2.00065 A15 1.94751 -0.00110 0.00011 -0.00901 -0.00886 1.93865 A16 1.97435 -0.00056 -0.00177 0.00462 0.00283 1.97717 A17 1.89121 0.00124 0.00170 0.00240 0.00408 1.89529 A18 2.10057 -0.00064 -0.00002 -0.00241 -0.00242 2.09814 A19 2.11005 0.00077 0.00020 0.00253 0.00273 2.11278 A20 2.07222 -0.00012 -0.00020 -0.00012 -0.00032 2.07191 A21 2.11004 -0.00017 0.00008 -0.00074 -0.00066 2.10938 A22 2.08731 0.00005 0.00011 -0.00008 0.00003 2.08734 A23 2.08583 0.00013 -0.00020 0.00083 0.00063 2.08646 A24 2.09407 0.00015 0.00001 0.00055 0.00056 2.09463 A25 2.09074 -0.00001 -0.00011 0.00028 0.00017 2.09092 A26 2.09837 -0.00014 0.00009 -0.00082 -0.00073 2.09764 A27 2.08642 0.00016 0.00002 0.00047 0.00049 2.08691 A28 2.09867 -0.00009 0.00012 -0.00049 -0.00038 2.09829 A29 2.09810 -0.00007 -0.00014 0.00003 -0.00011 2.09798 A30 2.10125 -0.00025 -0.00015 -0.00092 -0.00107 2.10018 A31 2.09529 -0.00000 -0.00016 0.00004 -0.00011 2.09518 A32 2.08662 0.00026 0.00030 0.00089 0.00119 2.08781 A33 2.10237 0.00024 0.00022 0.00077 0.00100 2.10336 A34 2.09206 -0.00021 0.00033 -0.00157 -0.00125 2.09081 A35 2.08876 -0.00003 -0.00056 0.00081 0.00025 2.08901 A36 2.10755 -0.00017 0.00020 -0.00100 -0.00080 2.10675 A37 2.11097 -0.00025 0.00056 -0.00176 -0.00120 2.10977 A38 2.06464 0.00042 -0.00076 0.00276 0.00200 2.06664 A39 2.10669 -0.00034 0.00055 -0.00217 -0.00161 2.10508 A40 2.07808 0.00000 0.00090 -0.00170 -0.00079 2.07728 A41 2.09841 0.00034 -0.00146 0.00386 0.00241 2.10082 A42 2.10196 0.00001 -0.00014 0.00021 0.00007 2.10203 A43 2.08437 0.00028 0.00025 0.00132 0.00158 2.08595 A44 2.09686 -0.00029 -0.00012 -0.00153 -0.00165 2.09521 A45 2.08460 0.00029 -0.00010 0.00135 0.00125 2.08585 A46 2.09989 -0.00021 0.00011 -0.00111 -0.00100 2.09889 A47 2.09870 -0.00009 -0.00001 -0.00024 -0.00025 2.09845 A48 2.09920 -0.00020 -0.00005 -0.00078 -0.00083 2.09836 A49 2.09849 -0.00012 -0.00012 -0.00071 -0.00083 2.09766 A50 2.08550 0.00032 0.00017 0.00149 0.00166 2.08716 A51 2.10927 -0.00019 0.00049 -0.00135 -0.00086 2.10841 A52 2.09601 0.00008 0.00071 -0.00085 -0.00014 2.09587 A53 2.07788 0.00011 -0.00120 0.00218 0.00098 2.07886 D1 -0.40179 0.00109 0.00237 0.02774 0.03005 -0.37174 D2 1.69405 -0.00091 0.00188 0.00804 0.00980 1.70385 D3 -2.52464 0.00049 0.00207 0.01644 0.01850 -2.50614 D4 0.38254 -0.00033 -0.00087 -0.02105 -0.02190 0.36064 D5 2.42015 -0.00058 0.00020 -0.02841 -0.02818 2.39197 D6 -1.71261 -0.00066 0.00031 -0.03243 -0.03209 -1.74470 D7 -1.65971 0.00011 0.00016 -0.01425 -0.01411 -1.67383 D8 0.37790 -0.00014 0.00123 -0.02161 -0.02040 0.35750 D9 2.52833 -0.00021 0.00134 -0.02562 -0.02431 2.50401 D10 2.42046 0.00072 0.00174 -0.00376 -0.00205 2.41842 D11 -1.82511 0.00047 0.00281 -0.01112 -0.00833 -1.83344 D12 0.32532 0.00039 0.00292 -0.01513 -0.01224 0.31307 D13 0.23515 -0.00022 -0.00206 -0.01916 -0.02136 0.21380 D14 0.03802 0.00009 0.00109 0.00540 0.00651 0.04453 D15 -3.12988 0.00005 -0.00025 0.00289 0.00269 -3.12719 D16 -0.26991 0.00019 -0.00021 0.01034 0.01012 -0.25979 D17 -2.29773 0.00021 -0.00039 0.01639 0.01603 -2.28169 D18 1.84753 -0.00017 -0.00139 0.01664 0.01530 1.86283 D19 2.89934 0.00025 0.00115 0.01306 0.01420 2.91354 D20 0.87152 0.00026 0.00098 0.01911 0.02012 0.89164 D21 -1.26640 -0.00012 -0.00002 0.01936 0.01938 -1.24702 D22 0.01625 0.00009 0.00078 0.00261 0.00339 0.01964 D23 -3.13234 0.00008 0.00113 0.00153 0.00265 -3.12969 D24 3.12820 -0.00003 -0.00078 -0.00050 -0.00127 3.12693 D25 -0.02039 -0.00004 -0.00043 -0.00158 -0.00201 -0.02240 D26 -2.02433 0.00133 -0.00102 0.05793 0.05685 -1.96748 D27 1.08872 0.00131 -0.00128 0.05778 0.05645 1.14516 D28 2.31830 -0.00069 -0.00231 0.04220 0.03995 2.35825 D29 -0.85184 -0.00071 -0.00257 0.04206 0.03955 -0.81229 D30 0.14932 0.00020 -0.00246 0.04884 0.04639 0.19571 D31 -3.02082 0.00018 -0.00271 0.04869 0.04599 -2.97484 D32 3.11293 0.00001 -0.00056 0.00077 0.00021 3.11313 D33 -0.02481 0.00000 0.00008 -0.00034 -0.00026 -0.02507 D34 -0.00073 0.00001 -0.00032 0.00086 0.00055 -0.00018 D35 -3.13846 0.00000 0.00032 -0.00024 0.00008 -3.13839 D36 -3.11217 0.00003 -0.00004 0.00070 0.00066 -3.11151 D37 0.02806 0.00014 -0.00090 0.00599 0.00509 0.03315 D38 0.00133 0.00000 -0.00028 0.00051 0.00023 0.00156 D39 3.14156 0.00012 -0.00115 0.00580 0.00466 -3.13697 D40 0.00144 -0.00004 0.00043 -0.00206 -0.00163 -0.00019 D41 -3.13977 -0.00005 0.00081 -0.00299 -0.00217 3.14124 D42 3.13918 -0.00003 -0.00021 -0.00096 -0.00116 3.13802 D43 -0.00204 -0.00005 0.00018 -0.00188 -0.00171 -0.00374 D44 -0.00272 0.00006 0.00007 0.00185 0.00192 -0.00081 D45 3.14020 -0.00002 0.00066 -0.00156 -0.00090 3.13930 D46 3.13849 0.00007 -0.00032 0.00278 0.00246 3.14095 D47 -0.00176 -0.00000 0.00027 -0.00063 -0.00036 -0.00212 D48 0.00334 -0.00005 -0.00067 -0.00049 -0.00116 0.00219 D49 3.13755 0.00002 0.00056 -0.00029 0.00027 3.13782 D50 -3.13959 0.00003 -0.00125 0.00292 0.00167 -3.13792 D51 -0.00538 0.00009 -0.00003 0.00312 0.00309 -0.00229 D52 -0.00266 0.00002 0.00078 -0.00070 0.00008 -0.00258 D53 3.14030 -0.00010 0.00163 -0.00598 -0.00434 3.13595 D54 -3.13691 -0.00005 -0.00044 -0.00089 -0.00134 -3.13824 D55 0.00605 -0.00016 0.00041 -0.00617 -0.00576 0.00029 D56 3.14039 -0.00011 0.00058 -0.00454 -0.00395 3.13643 D57 0.00182 -0.00010 0.00061 -0.00440 -0.00379 -0.00197 D58 0.00561 -0.00009 0.00025 -0.00347 -0.00322 0.00239 D59 -3.13295 -0.00009 0.00027 -0.00333 -0.00306 -3.13601 D60 -3.13950 0.00009 -0.00062 0.00413 0.00351 -3.13599 D61 0.01046 0.00016 -0.00070 0.00632 0.00562 0.01608 D62 -0.00474 0.00008 -0.00029 0.00306 0.00278 -0.00197 D63 -3.13796 0.00014 -0.00037 0.00525 0.00489 -3.13308 D64 -0.00243 0.00004 0.00005 0.00117 0.00123 -0.00120 D65 3.14132 0.00002 0.00009 0.00047 0.00056 -3.14130 D66 3.13610 0.00003 0.00003 0.00102 0.00105 3.13716 D67 -0.00334 0.00001 0.00007 0.00032 0.00039 -0.00295 D68 -0.00175 0.00003 -0.00032 0.00160 0.00129 -0.00046 D69 3.13996 0.00002 0.00013 0.00038 0.00051 3.14046 D70 3.13767 0.00005 -0.00036 0.00231 0.00196 3.13963 D71 -0.00381 0.00004 0.00009 0.00109 0.00118 -0.00263 D72 0.00262 -0.00005 0.00028 -0.00200 -0.00173 0.00089 D73 -3.14051 -0.00007 0.00049 -0.00296 -0.00247 3.14021 D74 -3.13908 -0.00003 -0.00017 -0.00078 -0.00095 -3.14004 D75 0.00097 -0.00005 0.00004 -0.00173 -0.00169 -0.00072 D76 0.00068 -0.00001 0.00003 -0.00037 -0.00033 0.00035 D77 3.13398 -0.00007 0.00012 -0.00254 -0.00243 3.13156 D78 -3.13939 0.00001 -0.00018 0.00058 0.00041 -3.13899 D79 -0.00609 -0.00005 -0.00009 -0.00160 -0.00169 -0.00777 Item Value Threshold Converged? Maximum Force 0.007206 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.186462 0.001800 NO RMS Displacement 0.037858 0.001200 NO Predicted change in Energy=-3.417263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022566 -0.051859 0.033886 2 8 0 0.065119 -0.113698 1.479433 3 7 0 1.404376 -0.123700 1.876343 4 6 0 2.168062 0.177666 0.891036 5 6 0 1.387835 0.511726 -0.379430 6 1 0 1.780973 -0.035916 -1.236422 7 6 0 1.386677 1.996551 -0.711589 8 6 0 1.618932 2.423766 -2.019672 9 6 0 1.587573 3.776924 -2.345076 10 6 0 1.321974 4.723177 -1.360897 11 6 0 1.087720 4.307077 -0.052939 12 6 0 1.121089 2.954833 0.270549 13 1 0 0.942455 2.642918 1.292848 14 1 0 0.883534 5.037845 0.720444 15 1 0 1.298848 5.777091 -1.609887 16 1 0 1.770697 4.089572 -3.366133 17 1 0 1.823569 1.691832 -2.794098 18 6 0 3.625387 0.219858 1.040027 19 6 0 4.230354 -0.093619 2.268729 20 6 0 5.608994 -0.058994 2.405731 21 6 0 6.418187 0.286828 1.323486 22 6 0 5.832130 0.597157 0.102122 23 6 0 4.448590 0.564055 -0.039337 24 1 0 4.011135 0.817989 -0.995536 25 1 0 6.450060 0.868443 -0.745262 26 1 0 7.495375 0.313978 1.434107 27 1 0 6.056745 -0.304273 3.361289 28 1 0 3.604067 -0.365950 3.107671 29 1 0 -0.119913 -1.068887 -0.342629 30 1 0 -0.824258 0.571552 -0.247008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447494 0.000000 3 N 2.304171 1.396870 0.000000 4 C 2.321753 2.203060 1.282524 0.000000 5 C 1.533759 2.365608 2.343619 1.527885 0.000000 6 H 2.169316 3.213420 3.136692 2.172909 1.090369 7 C 2.571481 3.316662 3.345620 2.547021 1.521524 8 C 3.590851 4.593125 4.659888 3.717356 2.529763 9 C 4.771613 5.664069 5.750548 4.874839 3.816436 10 C 5.141483 5.748262 5.829128 5.142834 4.324805 11 C 4.488030 4.789273 4.842952 4.371529 3.821172 12 C 3.209822 3.462998 3.483703 3.032130 2.542124 13 H 3.113359 2.898873 2.864963 2.782271 2.745333 14 H 5.207467 5.271078 5.314971 5.029956 4.685060 15 H 6.189309 6.765159 6.854507 6.193845 5.407958 16 H 5.636270 6.637467 6.735681 5.795204 4.676319 17 H 3.779096 4.961365 5.028409 3.998948 2.722707 18 C 3.750529 3.602755 2.397988 1.465529 2.665836 19 C 4.764634 4.239407 2.853247 2.494931 3.931806 20 C 6.069092 5.620994 4.238308 3.767004 5.089305 21 C 6.533126 6.367591 5.060878 4.273464 5.315537 22 C 5.846102 5.971659 4.824158 3.771439 4.471124 23 C 4.469273 4.688372 3.661977 2.493131 3.080036 24 H 4.210110 4.750216 3.991197 2.714053 2.712026 25 H 6.539626 6.832374 5.772009 4.635747 5.087947 26 H 7.611657 7.442692 6.122695 5.356657 6.374171 27 H 6.895406 6.283095 4.886942 4.632091 6.038008 28 H 4.730112 3.903709 2.532488 2.696498 4.223964 29 H 1.093806 2.065558 2.853186 2.882820 2.184719 30 H 1.088419 2.059407 3.155758 3.225565 2.216861 6 7 8 9 10 6 H 0.000000 7 C 2.135847 0.000000 8 C 2.586460 1.395542 0.000000 9 C 3.975459 2.424534 1.392088 0.000000 10 C 4.782797 2.803619 2.410282 1.390880 0.000000 11 C 4.554429 2.421100 2.774363 2.405163 1.392396 12 C 3.413355 1.397654 2.403122 2.781176 2.414335 13 H 3.778422 2.152415 3.387984 3.864794 3.393210 14 H 5.511603 3.399020 3.857778 3.388658 2.150168 15 H 5.844910 3.886790 3.393400 2.150472 1.083174 16 H 4.642782 3.402177 2.147299 1.083439 2.150298 17 H 2.326646 2.149551 1.085052 2.145909 3.390386 18 C 2.941004 3.352107 4.271397 5.316421 5.599110 19 C 4.276550 4.619265 5.616684 6.576671 6.695849 20 C 5.283896 5.636569 6.455144 7.311379 7.445481 21 C 5.306698 5.690411 6.227042 6.998139 7.270385 22 C 4.313277 4.731013 5.058611 5.840887 6.285378 23 C 2.984822 3.446634 3.922655 4.881023 5.368478 24 H 2.400167 2.890919 3.057778 4.055885 4.755583 25 H 4.781159 5.187640 5.232872 5.887483 6.444785 26 H 6.317321 6.689638 7.135291 7.821531 8.084798 27 H 6.284360 6.609967 7.489401 8.318189 8.366143 28 H 4.722684 5.008491 6.165463 7.138775 7.146696 29 H 2.340782 3.435529 4.246726 5.514272 6.055074 30 H 2.852225 2.671084 3.541499 4.526945 4.804482 11 12 13 14 15 11 C 0.000000 12 C 1.390800 0.000000 13 H 2.145150 1.083649 0.000000 14 H 1.083436 2.144243 2.463086 0.000000 15 H 2.151651 3.395995 4.286715 2.479801 0.000000 16 H 3.389841 3.864593 4.948221 4.287935 2.480879 17 H 3.859396 3.388320 4.287662 4.942820 4.285677 18 C 4.933527 3.787306 3.623984 5.552737 6.581616 19 C 5.884932 4.790961 4.387625 6.319043 7.622508 20 C 6.749042 5.812353 5.505944 7.151778 8.292312 21 C 6.816951 6.023800 5.961186 7.319030 8.059484 22 C 6.024698 5.270760 5.432484 6.677622 7.093190 23 C 5.030493 4.109028 4.288283 5.770762 6.289933 24 H 4.648503 3.810700 4.240737 5.525726 5.685650 25 H 6.407668 5.812299 6.134848 7.107631 7.167802 26 H 7.695076 6.997106 6.955909 8.157246 8.803888 27 H 7.590304 6.673465 6.254626 7.891413 9.183309 28 H 6.177269 5.024145 4.408066 6.503934 8.081234 29 H 5.517544 4.255161 4.192959 6.279268 7.105367 30 H 4.200889 3.119658 3.127777 4.878554 5.784691 16 17 18 19 20 16 H 0.000000 17 H 2.465598 0.000000 18 C 6.150512 4.484837 0.000000 19 C 7.436442 5.883253 1.404978 0.000000 20 C 8.078214 6.665813 2.424377 1.385864 0.000000 21 C 7.619222 6.327642 2.807947 2.413471 1.394863 22 C 6.381300 5.065073 2.427290 2.781555 2.405606 23 C 5.537866 3.968794 1.400414 2.409841 2.777244 24 H 4.619799 2.963759 2.156404 3.396250 3.858869 25 H 6.256283 5.126414 3.403924 3.864816 3.390617 26 H 8.370744 7.207329 3.891139 3.394568 2.154436 27 H 9.106826 7.732593 3.402128 2.138636 1.083390 28 H 8.069886 6.498886 2.149135 1.081768 2.146316 29 H 6.271019 4.172336 4.195220 5.166736 6.433797 30 H 5.370213 3.841052 4.645373 5.685111 6.987228 21 22 23 24 25 21 C 0.000000 22 C 1.389783 0.000000 23 C 2.411110 1.391146 0.000000 24 H 3.384360 2.137673 1.081743 0.000000 25 H 2.149188 1.083278 2.144030 2.452252 0.000000 26 H 1.083193 2.149595 3.393593 4.277514 2.479872 27 H 2.152367 3.388982 3.860623 4.942258 4.288790 28 H 3.395395 3.863310 3.388479 4.289956 4.946564 29 H 6.881907 6.196799 4.861040 4.588261 6.861480 30 H 7.416234 6.665587 5.276942 4.899188 7.297404 26 27 28 29 30 26 H 0.000000 27 H 2.483127 0.000000 28 H 4.290151 2.466527 0.000000 29 H 7.941140 7.242564 5.125107 0.000000 30 H 8.491689 7.818893 5.634080 1.787817 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.155023 2.442070 -0.878006 2 8 0 0.448060 3.028259 0.240843 3 7 0 -0.688732 2.256129 0.491373 4 6 0 -0.631478 1.148605 -0.152816 5 6 0 0.671056 0.987789 -0.935106 6 1 0 0.475197 0.693055 -1.966453 7 6 0 1.624497 -0.022606 -0.314550 8 6 0 2.272436 -0.962063 -1.117752 9 6 0 3.173033 -1.870754 -0.569014 10 6 0 3.437448 -1.850009 0.796344 11 6 0 2.797014 -0.915777 1.606173 12 6 0 1.896331 -0.009801 1.056354 13 1 0 1.399804 0.709404 1.697057 14 1 0 2.994623 -0.895066 2.671234 15 1 0 4.135976 -2.556872 1.227236 16 1 0 3.666204 -2.593035 -1.208491 17 1 0 2.074337 -0.982817 -2.184366 18 6 0 -1.713856 0.163622 -0.075091 19 6 0 -2.861705 0.418162 0.694074 20 6 0 -3.886755 -0.512092 0.761285 21 6 0 -3.794720 -1.716604 0.063917 22 6 0 -2.665323 -1.979573 -0.702116 23 6 0 -1.633972 -1.048577 -0.771763 24 1 0 -0.759054 -1.275898 -1.365910 25 1 0 -2.581821 -2.912036 -1.247123 26 1 0 -4.597172 -2.442073 0.119355 27 1 0 -4.764036 -0.297351 1.359614 28 1 0 -2.936060 1.353707 1.232079 29 1 0 0.872832 2.992288 -1.780247 30 1 0 2.221629 2.553378 -0.691949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6954156 0.3607185 0.2778865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.9035798592 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.05D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 6.03D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.006552 0.003378 -0.000166 Ang= -0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546381715 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252963 -0.000626517 0.000566827 2 8 0.001209904 0.000290677 0.000388551 3 7 -0.000231864 -0.000299376 -0.000177887 4 6 -0.003459291 -0.000362742 -0.000329546 5 6 0.001101887 0.001772945 -0.000453643 6 1 0.000190959 -0.000554060 -0.000110638 7 6 0.000033688 -0.000201872 0.000324929 8 6 -0.000366767 0.000548365 0.000263811 9 6 -0.000230830 -0.000151910 0.000683947 10 6 -0.000006936 -0.000763668 0.000093187 11 6 0.000215379 -0.000587127 -0.000313280 12 6 0.000202566 0.000551186 -0.000890698 13 1 0.000064410 -0.000081980 0.000168421 14 1 -0.000105474 0.000100199 0.000028590 15 1 0.000019666 0.000138018 -0.000037177 16 1 0.000060533 0.000075169 -0.000120790 17 1 0.000076201 -0.000089900 -0.000044259 18 6 0.003498050 0.000360959 0.000365122 19 6 -0.000118310 0.000090030 -0.000592114 20 6 -0.000511327 0.000094993 -0.000525742 21 6 -0.000827813 0.000128286 -0.000362963 22 6 -0.000119194 -0.000265925 0.000762022 23 6 -0.000667044 -0.000297884 0.000647458 24 1 -0.000155527 0.000159048 -0.000161953 25 1 0.000096683 0.000032157 -0.000052006 26 1 0.000139480 -0.000066544 0.000046605 27 1 0.000163974 0.000010004 0.000066897 28 1 -0.000131301 0.000013720 0.000114948 29 1 -0.000199603 -0.000172927 -0.000260751 30 1 0.000310863 0.000156672 -0.000087867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498050 RMS 0.000663582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400084 RMS 0.000300433 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.56D-04 DEPred=-3.42D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.4270D+00 4.5794D-01 Trust test= 1.04D+00 RLast= 1.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00416 0.00472 0.01425 0.01623 0.01876 Eigenvalues --- 0.02735 0.02749 0.02773 0.02795 0.02796 Eigenvalues --- 0.02805 0.02814 0.02824 0.02838 0.02838 Eigenvalues --- 0.02841 0.02841 0.02848 0.02849 0.02849 Eigenvalues --- 0.02852 0.02858 0.02868 0.04313 0.04930 Eigenvalues --- 0.05446 0.05689 0.06547 0.10349 0.10910 Eigenvalues --- 0.13087 0.15832 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.21837 0.21974 0.22000 0.22003 Eigenvalues --- 0.22007 0.22848 0.23473 0.24756 0.24977 Eigenvalues --- 0.25010 0.25508 0.28363 0.29698 0.30413 Eigenvalues --- 0.31413 0.31631 0.32045 0.32160 0.32713 Eigenvalues --- 0.33047 0.33081 0.33107 0.33183 0.33228 Eigenvalues --- 0.33284 0.33315 0.33334 0.33496 0.34694 Eigenvalues --- 0.48460 0.50037 0.50190 0.50482 0.51043 Eigenvalues --- 0.55568 0.55938 0.56270 0.56356 0.56518 Eigenvalues --- 0.56663 0.56830 0.59955 0.73752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.18466058D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56847 -0.56847 Iteration 1 RMS(Cart)= 0.02606050 RMS(Int)= 0.00022969 Iteration 2 RMS(Cart)= 0.00038027 RMS(Int)= 0.00001862 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73537 0.00020 0.00044 -0.00016 0.00027 2.73564 R2 2.89839 0.00033 0.00555 -0.00241 0.00313 2.90152 R3 2.06699 0.00028 0.00215 -0.00085 0.00130 2.06830 R4 2.05681 -0.00013 0.00341 -0.00322 0.00019 2.05701 R5 2.63970 -0.00107 0.00125 -0.00561 -0.00435 2.63536 R6 2.42362 -0.00047 0.00049 -0.00105 -0.00055 2.42306 R7 2.88728 -0.00062 0.00200 -0.00309 -0.00109 2.88619 R8 2.76945 0.00140 0.00839 -0.00293 0.00546 2.77491 R9 2.06050 0.00043 0.00277 -0.00081 0.00195 2.06245 R10 2.87526 -0.00049 -0.00220 -0.00003 -0.00223 2.87303 R11 2.63719 -0.00038 0.00007 -0.00045 -0.00039 2.63681 R12 2.64118 -0.00052 0.00076 -0.00128 -0.00053 2.64066 R13 2.63066 -0.00054 0.00026 -0.00092 -0.00066 2.63000 R14 2.05045 0.00011 0.00194 -0.00126 0.00067 2.05112 R15 2.62838 -0.00066 0.00007 -0.00104 -0.00097 2.62741 R16 2.04740 0.00015 0.00198 -0.00117 0.00082 2.04822 R17 2.63125 -0.00056 0.00008 -0.00085 -0.00077 2.63048 R18 2.04690 0.00014 0.00221 -0.00136 0.00085 2.04775 R19 2.62823 -0.00069 -0.00013 -0.00097 -0.00110 2.62713 R20 2.04740 0.00011 0.00238 -0.00161 0.00077 2.04817 R21 2.04780 0.00017 0.00190 -0.00102 0.00088 2.04868 R22 2.65502 -0.00099 0.00039 -0.00194 -0.00154 2.65348 R23 2.64640 -0.00122 -0.00009 -0.00205 -0.00214 2.64426 R24 2.61890 -0.00068 -0.00032 -0.00082 -0.00114 2.61776 R25 2.04425 0.00016 0.00190 -0.00107 0.00083 2.04507 R26 2.63591 -0.00043 0.00049 -0.00084 -0.00035 2.63556 R27 2.04731 0.00012 0.00236 -0.00153 0.00083 2.04814 R28 2.62631 -0.00072 -0.00035 -0.00078 -0.00113 2.62518 R29 2.04694 0.00014 0.00188 -0.00111 0.00078 2.04771 R30 2.62889 -0.00038 0.00054 -0.00086 -0.00032 2.62856 R31 2.04710 0.00010 0.00254 -0.00174 0.00080 2.04790 R32 2.04420 0.00024 0.00146 -0.00046 0.00100 2.04520 A1 1.83242 -0.00003 -0.00328 0.00407 0.00068 1.83310 A2 1.88375 0.00001 0.00181 0.00127 0.00304 1.88678 A3 1.88081 0.00023 0.00972 -0.00785 0.00190 1.88271 A4 1.94427 0.00023 -0.00921 0.00881 -0.00038 1.94389 A5 1.99605 -0.00045 0.00286 -0.00694 -0.00411 1.99194 A6 1.92025 0.00004 -0.00104 0.00054 -0.00054 1.91971 A7 1.88836 0.00010 0.00331 -0.00188 0.00136 1.88971 A8 1.92935 -0.00031 0.00612 -0.00691 -0.00082 1.92852 A9 1.96722 0.00085 -0.00695 0.01036 0.00337 1.97059 A10 2.11857 -0.00047 0.00280 -0.00496 -0.00214 2.11643 A11 2.19696 -0.00038 0.00408 -0.00531 -0.00121 2.19575 A12 1.72151 -0.00069 0.00768 -0.00958 -0.00193 1.71958 A13 1.92644 0.00004 -0.00484 0.00213 -0.00268 1.92376 A14 2.00065 0.00015 -0.00196 0.00149 -0.00049 2.00016 A15 1.93865 0.00009 -0.00504 0.00285 -0.00216 1.93648 A16 1.97717 0.00039 0.00161 0.00184 0.00345 1.98062 A17 1.89529 -0.00002 0.00232 0.00080 0.00310 1.89839 A18 2.09814 -0.00007 -0.00138 0.00070 -0.00068 2.09747 A19 2.11278 0.00022 0.00155 -0.00031 0.00123 2.11402 A20 2.07191 -0.00015 -0.00018 -0.00049 -0.00067 2.07124 A21 2.10938 0.00002 -0.00037 0.00050 0.00013 2.10951 A22 2.08734 -0.00004 0.00002 -0.00035 -0.00033 2.08701 A23 2.08646 0.00002 0.00036 -0.00015 0.00021 2.08667 A24 2.09463 -0.00000 0.00032 -0.00025 0.00007 2.09469 A25 2.09092 0.00003 0.00010 0.00017 0.00027 2.09119 A26 2.09764 -0.00003 -0.00042 0.00008 -0.00034 2.09730 A27 2.08691 0.00003 0.00028 -0.00018 0.00010 2.08701 A28 2.09829 -0.00002 -0.00022 0.00006 -0.00016 2.09813 A29 2.09798 -0.00000 -0.00006 0.00012 0.00006 2.09804 A30 2.10018 -0.00001 -0.00061 0.00032 -0.00028 2.09990 A31 2.09518 -0.00004 -0.00006 -0.00016 -0.00023 2.09495 A32 2.08781 0.00005 0.00067 -0.00016 0.00052 2.08832 A33 2.10336 0.00012 0.00057 0.00009 0.00066 2.10402 A34 2.09081 -0.00010 -0.00071 -0.00008 -0.00079 2.09002 A35 2.08901 -0.00002 0.00014 -0.00001 0.00013 2.08914 A36 2.10675 -0.00027 -0.00046 -0.00079 -0.00125 2.10551 A37 2.10977 -0.00045 -0.00068 -0.00143 -0.00211 2.10766 A38 2.06664 0.00072 0.00114 0.00221 0.00335 2.06998 A39 2.10508 -0.00033 -0.00092 -0.00102 -0.00194 2.10314 A40 2.07728 0.00012 -0.00045 0.00072 0.00027 2.07755 A41 2.10082 0.00021 0.00137 0.00031 0.00167 2.10249 A42 2.10203 -0.00008 0.00004 -0.00025 -0.00021 2.10181 A43 2.08595 0.00017 0.00090 0.00027 0.00117 2.08712 A44 2.09521 -0.00009 -0.00094 -0.00002 -0.00095 2.09426 A45 2.08585 0.00012 0.00071 0.00031 0.00102 2.08688 A46 2.09889 -0.00011 -0.00057 -0.00034 -0.00091 2.09797 A47 2.09845 -0.00001 -0.00014 0.00003 -0.00011 2.09834 A48 2.09836 -0.00008 -0.00047 0.00016 -0.00032 2.09805 A49 2.09766 -0.00001 -0.00047 0.00016 -0.00031 2.09735 A50 2.08716 0.00008 0.00095 -0.00032 0.00063 2.08779 A51 2.10841 -0.00035 -0.00049 -0.00141 -0.00190 2.10651 A52 2.09587 0.00012 -0.00008 0.00041 0.00033 2.09620 A53 2.07886 0.00023 0.00056 0.00100 0.00156 2.08042 D1 -0.37174 -0.00030 0.01708 -0.01393 0.00310 -0.36864 D2 1.70385 -0.00005 0.00557 -0.00100 0.00449 1.70834 D3 -2.50614 0.00013 0.01052 -0.00395 0.00655 -2.49959 D4 0.36064 0.00004 -0.01245 0.00517 -0.00728 0.35336 D5 2.39197 -0.00017 -0.01602 0.00443 -0.01159 2.38038 D6 -1.74470 -0.00006 -0.01824 0.00827 -0.00995 -1.75466 D7 -1.67383 -0.00006 -0.00802 -0.00303 -0.01108 -1.68490 D8 0.35750 -0.00028 -0.01160 -0.00377 -0.01539 0.34211 D9 2.50401 -0.00016 -0.01382 0.00007 -0.01375 2.49026 D10 2.41842 0.00006 -0.00116 -0.00555 -0.00674 2.41168 D11 -1.83344 -0.00016 -0.00474 -0.00629 -0.01105 -1.84449 D12 0.31307 -0.00004 -0.00696 -0.00245 -0.00941 0.30366 D13 0.21380 0.00025 -0.01214 0.01494 0.00270 0.21650 D14 0.04453 -0.00007 0.00370 -0.01110 -0.00740 0.03713 D15 -3.12719 -0.00011 0.00153 -0.00810 -0.00656 -3.13375 D16 -0.25979 -0.00006 0.00575 0.00326 0.00902 -0.25077 D17 -2.28169 0.00021 0.00911 0.00464 0.01377 -2.26793 D18 1.86283 -0.00012 0.00870 0.00009 0.00881 1.87164 D19 2.91354 -0.00001 0.00807 0.00008 0.00815 2.92169 D20 0.89164 0.00025 0.01144 0.00146 0.01290 0.90454 D21 -1.24702 -0.00008 0.01102 -0.00309 0.00794 -1.23908 D22 0.01964 0.00007 0.00193 -0.00014 0.00179 0.02143 D23 -3.12969 0.00004 0.00151 -0.00110 0.00041 -3.12928 D24 3.12693 0.00004 -0.00072 0.00355 0.00282 3.12976 D25 -0.02240 0.00001 -0.00114 0.00259 0.00144 -0.02096 D26 -1.96748 -0.00005 0.03232 0.00513 0.03743 -1.93006 D27 1.14516 -0.00012 0.03209 0.00116 0.03323 1.17839 D28 2.35825 0.00047 0.02271 0.01516 0.03790 2.39615 D29 -0.81229 0.00040 0.02248 0.01120 0.03371 -0.77859 D30 0.19571 0.00010 0.02637 0.00961 0.03597 0.23168 D31 -2.97484 0.00002 0.02614 0.00564 0.03178 -2.94306 D32 3.11313 -0.00008 0.00012 -0.00390 -0.00378 3.10935 D33 -0.02507 -0.00009 -0.00015 -0.00412 -0.00427 -0.02934 D34 -0.00018 -0.00001 0.00031 -0.00003 0.00028 0.00010 D35 -3.13839 -0.00002 0.00004 -0.00025 -0.00021 -3.13859 D36 -3.11151 0.00008 0.00037 0.00367 0.00404 -3.10746 D37 0.03315 0.00009 0.00289 0.00219 0.00508 0.03823 D38 0.00156 0.00001 0.00013 -0.00022 -0.00009 0.00147 D39 -3.13697 0.00002 0.00265 -0.00170 0.00094 -3.13602 D40 -0.00019 0.00000 -0.00093 0.00045 -0.00047 -0.00066 D41 3.14124 -0.00002 -0.00124 -0.00001 -0.00124 3.13999 D42 3.13802 0.00001 -0.00066 0.00067 0.00001 3.13803 D43 -0.00374 -0.00001 -0.00097 0.00021 -0.00076 -0.00450 D44 -0.00081 0.00001 0.00109 -0.00062 0.00047 -0.00033 D45 3.13930 -0.00000 -0.00051 0.00017 -0.00034 3.13896 D46 3.14095 0.00003 0.00140 -0.00015 0.00125 -3.14098 D47 -0.00212 0.00002 -0.00020 0.00063 0.00043 -0.00169 D48 0.00219 -0.00001 -0.00066 0.00037 -0.00029 0.00190 D49 3.13782 0.00003 0.00015 0.00116 0.00131 3.13913 D50 -3.13792 0.00000 0.00095 -0.00042 0.00053 -3.13739 D51 -0.00229 0.00004 0.00176 0.00037 0.00213 -0.00016 D52 -0.00258 -0.00000 0.00004 0.00005 0.00010 -0.00248 D53 3.13595 -0.00001 -0.00247 0.00153 -0.00094 3.13501 D54 -3.13824 -0.00004 -0.00076 -0.00074 -0.00150 -3.13974 D55 0.00029 -0.00005 -0.00327 0.00074 -0.00253 -0.00224 D56 3.13643 -0.00005 -0.00225 -0.00046 -0.00271 3.13373 D57 -0.00197 -0.00006 -0.00215 -0.00067 -0.00283 -0.00480 D58 0.00239 -0.00002 -0.00183 0.00050 -0.00133 0.00106 D59 -3.13601 -0.00002 -0.00174 0.00028 -0.00145 -3.13746 D60 -3.13599 0.00006 0.00200 0.00085 0.00285 -3.13315 D61 0.01608 0.00009 0.00319 0.00098 0.00417 0.02025 D62 -0.00197 0.00003 0.00158 -0.00011 0.00147 -0.00049 D63 -3.13308 0.00005 0.00278 0.00002 0.00280 -3.13028 D64 -0.00120 0.00000 0.00070 -0.00050 0.00019 -0.00101 D65 -3.14130 0.00000 0.00032 -0.00020 0.00012 -3.14118 D66 3.13716 0.00000 0.00060 -0.00029 0.00031 3.13747 D67 -0.00295 0.00001 0.00022 0.00002 0.00024 -0.00270 D68 -0.00046 0.00002 0.00073 0.00011 0.00084 0.00038 D69 3.14046 0.00003 0.00029 0.00076 0.00105 3.14151 D70 3.13963 0.00002 0.00111 -0.00020 0.00091 3.14054 D71 -0.00263 0.00003 0.00067 0.00045 0.00112 -0.00151 D72 0.00089 -0.00001 -0.00098 0.00028 -0.00070 0.00019 D73 3.14021 -0.00002 -0.00140 0.00022 -0.00118 3.13903 D74 -3.14004 -0.00002 -0.00054 -0.00037 -0.00091 -3.14094 D75 -0.00072 -0.00003 -0.00096 -0.00043 -0.00139 -0.00211 D76 0.00035 -0.00001 -0.00019 -0.00029 -0.00047 -0.00013 D77 3.13156 -0.00004 -0.00138 -0.00041 -0.00179 3.12977 D78 -3.13899 -0.00000 0.00023 -0.00023 0.00001 -3.13898 D79 -0.00777 -0.00003 -0.00096 -0.00035 -0.00131 -0.00909 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.140778 0.001800 NO RMS Displacement 0.026073 0.001200 NO Predicted change in Energy=-4.636423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023977 -0.051906 0.024999 2 8 0 0.065678 -0.126957 1.470089 3 7 0 1.401957 -0.141169 1.868815 4 6 0 2.166442 0.171998 0.888200 5 6 0 1.392574 0.511203 -0.384097 6 1 0 1.786982 -0.040097 -1.239475 7 6 0 1.392972 1.994880 -0.715977 8 6 0 1.585362 2.419340 -2.031191 9 6 0 1.550426 3.771882 -2.357295 10 6 0 1.320739 4.720409 -1.367015 11 6 0 1.126391 4.307522 -0.051955 12 6 0 1.163522 2.956085 0.271998 13 1 0 1.016952 2.646063 1.300446 14 1 0 0.949042 5.040791 0.726239 15 1 0 1.295310 5.774508 -1.616942 16 1 0 1.703543 4.082767 -3.384272 17 1 0 1.761930 1.685009 -2.810736 18 6 0 3.625681 0.220375 1.044832 19 6 0 4.224556 -0.101958 2.273295 20 6 0 5.602006 -0.064379 2.415298 21 6 0 6.413504 0.293237 1.338863 22 6 0 5.831916 0.613389 0.118579 23 6 0 4.449203 0.577701 -0.028536 24 1 0 4.012860 0.840908 -0.983337 25 1 0 6.453095 0.894908 -0.723616 26 1 0 7.490609 0.321533 1.453938 27 1 0 6.048546 -0.316412 3.370162 28 1 0 3.594484 -0.383052 3.107062 29 1 0 -0.123352 -1.064259 -0.364047 30 1 0 -0.818058 0.579624 -0.252536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447638 0.000000 3 N 2.303574 1.394570 0.000000 4 C 2.320648 2.200268 1.282230 0.000000 5 C 1.535418 2.367679 2.345482 1.527308 0.000000 6 H 2.169613 3.211257 3.133676 2.171630 1.091403 7 C 2.571483 3.323069 3.353197 2.548439 1.520343 8 C 3.573919 4.588249 4.669035 3.729752 2.528058 9 C 4.756756 5.661651 5.761424 4.885886 3.814506 10 C 5.137537 5.755111 5.840559 5.146771 4.323044 11 C 4.497316 4.806905 4.853466 4.366710 3.820106 12 C 3.226079 3.485088 3.492801 3.022697 2.541727 13 H 3.145123 2.936553 2.870528 2.759034 2.745251 14 H 5.223318 5.295212 5.325722 5.021299 4.684734 15 H 6.185415 6.772669 6.867103 6.198607 5.406639 16 H 5.616012 6.630927 6.747407 5.810543 4.674807 17 H 3.752165 4.948328 5.036139 4.016835 2.720813 18 C 3.753194 3.602098 2.398877 1.468418 2.667055 19 C 4.764683 4.235804 2.851703 2.495871 3.931643 20 C 6.068616 5.616785 4.236149 3.767095 5.087949 21 C 6.532337 6.363072 5.058178 4.272626 5.312799 22 C 5.846668 5.968601 4.822574 3.771319 4.468879 23 C 4.470111 4.685906 3.660932 2.493191 3.077958 24 H 4.210112 4.747242 3.989493 2.712812 2.708078 25 H 6.541440 6.830494 5.771321 4.636372 5.086391 26 H 7.611302 7.438482 6.120286 5.356228 6.371842 27 H 6.896051 6.280198 4.886261 4.633510 6.038003 28 H 4.728350 3.898428 2.529613 2.696430 4.223303 29 H 1.094496 2.068410 2.857330 2.887838 2.186439 30 H 1.088521 2.060990 3.154066 3.220975 2.215600 6 7 8 9 10 6 H 0.000000 7 C 2.137855 0.000000 8 C 2.591582 1.395338 0.000000 9 C 3.979530 2.424140 1.391737 0.000000 10 C 4.784983 2.803137 2.409579 1.390365 0.000000 11 C 4.555038 2.420807 2.773672 2.404436 1.391988 12 C 3.413262 1.397376 2.402233 2.780000 2.413280 13 H 3.776188 2.152067 3.387373 3.864083 3.392720 14 H 5.511950 3.399211 3.857502 3.388211 2.150003 15 H 5.847551 3.886755 3.393063 2.150283 1.083621 16 H 4.648131 3.402282 2.147506 1.083870 2.149989 17 H 2.333555 2.149457 1.085408 2.146015 3.390079 18 C 2.943929 3.351762 4.296541 5.338010 5.601792 19 C 4.276113 4.620644 5.643659 6.603028 6.703673 20 C 5.283215 5.635726 6.486413 7.342332 7.451801 21 C 5.306943 5.685394 6.260075 7.029373 7.270343 22 C 4.316578 4.723264 5.090795 5.868321 6.278958 23 C 2.989225 3.438244 3.950171 4.901920 5.361049 24 H 2.407552 2.875229 3.079317 4.067180 4.737642 25 H 4.786748 5.178305 5.265783 5.914563 6.433467 26 H 6.317959 6.685043 7.170694 7.855964 8.085492 27 H 6.283791 6.611579 7.521899 8.351707 8.376310 28 H 4.719859 5.011671 6.188022 7.162462 7.157695 29 H 2.337661 3.432408 4.223096 5.492070 6.045968 30 H 2.853828 2.665779 3.510641 4.497804 4.791933 11 12 13 14 15 11 C 0.000000 12 C 1.390217 0.000000 13 H 2.145090 1.084114 0.000000 14 H 1.083845 2.144373 2.463544 0.000000 15 H 2.151690 3.395433 4.286701 2.479665 0.000000 16 H 3.389389 3.863850 4.947940 4.287584 2.480342 17 H 3.859062 3.387769 4.287241 4.942899 4.285660 18 C 4.914688 3.760800 3.571382 5.522890 6.585139 19 C 5.869321 4.767259 4.334372 6.290488 7.631991 20 C 6.725473 5.780752 5.441701 7.110960 8.300554 21 C 6.782508 5.982581 5.887278 7.264635 8.060833 22 C 5.984786 5.225483 5.358400 6.619184 7.087311 23 C 4.995317 4.067276 4.221926 5.721887 6.283063 24 H 4.606146 3.764116 4.177285 5.472535 5.668063 25 H 6.361670 5.763618 6.059292 7.041663 7.156205 26 H 7.658922 6.954846 6.880060 8.098953 8.806075 27 H 7.570948 6.646151 6.194911 7.854610 9.195856 28 H 6.170280 5.009692 4.368417 6.487277 8.094317 29 H 5.524065 4.268930 4.223425 6.293679 7.095850 30 H 4.209316 3.138369 3.170045 4.897209 5.771893 16 17 18 19 20 16 H 0.000000 17 H 2.466089 0.000000 18 C 6.183012 4.525939 0.000000 19 C 7.474991 5.924960 1.404163 0.000000 20 C 8.125998 6.716991 2.421802 1.385260 0.000000 21 C 7.671523 6.386967 2.804233 2.412641 1.394679 22 C 6.430397 5.127772 2.424846 2.781749 2.405649 23 C 5.575401 4.023457 1.399281 2.410566 2.777327 24 H 4.648342 3.019699 2.156023 3.396978 3.859488 25 H 6.308707 5.194936 3.402451 3.865437 3.390776 26 H 8.428836 7.270782 3.887836 3.393787 2.154057 27 H 9.157194 7.783590 3.400820 2.139170 1.083829 28 H 8.102877 6.531115 2.148928 1.082207 2.147146 29 H 6.241088 4.135100 4.206004 5.175510 6.442379 30 H 5.332753 3.797710 4.643171 5.680874 6.982070 21 22 23 24 25 21 C 0.000000 22 C 1.389185 0.000000 23 C 2.410224 1.390975 0.000000 24 H 3.384620 2.138913 1.082274 0.000000 25 H 2.148812 1.083701 2.144607 2.454612 0.000000 26 H 1.083604 2.149331 3.393155 4.278410 2.479300 27 H 2.151985 3.388842 3.861151 4.943315 4.288353 28 H 3.395699 3.863940 3.389036 4.290044 4.947619 29 H 6.890079 6.205856 4.869996 4.595806 6.871484 30 H 7.410132 6.660407 5.272022 4.892862 7.293215 26 27 28 29 30 26 H 0.000000 27 H 2.481619 0.000000 28 H 4.290577 2.469025 0.000000 29 H 7.949710 7.252305 5.131759 0.000000 30 H 8.486024 7.815182 5.628869 1.788128 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.153668 2.449280 -0.855712 2 8 0 0.432178 3.030789 0.256473 3 7 0 -0.703857 2.257306 0.493065 4 6 0 -0.635149 1.150181 -0.150105 5 6 0 0.671208 0.993310 -0.925665 6 1 0 0.478341 0.709131 -1.961621 7 6 0 1.623479 -0.019279 -0.309804 8 6 0 2.309356 -0.922032 -1.123178 9 6 0 3.213135 -1.829571 -0.578670 10 6 0 3.443251 -1.844400 0.792440 11 6 0 2.765096 -0.947215 1.612682 12 6 0 1.861327 -0.042717 1.066982 13 1 0 1.334094 0.647466 1.715808 14 1 0 2.937139 -0.953874 2.682765 15 1 0 4.144430 -2.551297 1.220085 16 1 0 3.735523 -2.524287 -1.226169 17 1 0 2.137902 -0.914723 -2.194933 18 6 0 -1.715495 0.158307 -0.077373 19 6 0 -2.868736 0.410826 0.682852 20 6 0 -3.890270 -0.522938 0.742008 21 6 0 -3.787696 -1.727042 0.045774 22 6 0 -2.651594 -1.987196 -0.710154 23 6 0 -1.622997 -1.052865 -0.771992 24 1 0 -0.740473 -1.277116 -1.356954 25 1 0 -2.560662 -2.920663 -1.253090 26 1 0 -4.588898 -2.454975 0.094620 27 1 0 -4.774013 -0.312465 1.333094 28 1 0 -2.949327 1.346982 1.219778 29 1 0 0.885697 3.002302 -1.761404 30 1 0 2.218312 2.556159 -0.655740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6963696 0.3604997 0.2778123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.9968145717 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.03D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.99D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.003841 0.002202 -0.001875 Ang= -0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546435897 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122600 -0.000332751 -0.000138752 2 8 -0.000332603 -0.000230014 -0.000144418 3 7 0.000345890 0.000351155 -0.000411224 4 6 -0.000798660 -0.000309760 0.000005796 5 6 0.000771485 0.000505766 0.000093203 6 1 0.000079181 0.000056901 0.000244107 7 6 -0.000066174 0.000046058 0.000168515 8 6 -0.000167511 0.000113818 -0.000136013 9 6 -0.000052434 -0.000078696 0.000032328 10 6 0.000001725 -0.000011133 0.000022826 11 6 0.000008360 -0.000035810 -0.000012331 12 6 0.000116816 -0.000010224 -0.000156815 13 1 0.000014303 0.000047211 -0.000104324 14 1 0.000018685 -0.000114793 -0.000121250 15 1 -0.000002905 -0.000142802 0.000037653 16 1 -0.000011069 -0.000049718 0.000127322 17 1 0.000066690 0.000079644 0.000105358 18 6 0.000620548 -0.000001230 -0.000015868 19 6 -0.000243645 0.000002830 -0.000250114 20 6 0.000039236 -0.000008178 0.000039413 21 6 -0.000075054 0.000050344 -0.000094479 22 6 0.000160839 -0.000000102 0.000095725 23 6 -0.000336022 -0.000097663 0.000180300 24 1 0.000049238 -0.000008212 0.000112577 25 1 -0.000079962 -0.000045658 0.000138540 26 1 -0.000114166 -0.000031445 -0.000005971 27 1 -0.000020937 0.000052745 -0.000151389 28 1 0.000108279 0.000050274 -0.000120497 29 1 -0.000132698 0.000173787 0.000251640 30 1 0.000155163 -0.000022346 0.000208143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798660 RMS 0.000201697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512668 RMS 0.000120113 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.42D-05 DEPred=-4.64D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 1.4270D+00 2.9533D-01 Trust test= 1.17D+00 RLast= 9.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00312 0.00455 0.01537 0.01626 0.01860 Eigenvalues --- 0.02707 0.02752 0.02772 0.02792 0.02796 Eigenvalues --- 0.02805 0.02815 0.02824 0.02835 0.02839 Eigenvalues --- 0.02841 0.02844 0.02849 0.02849 0.02852 Eigenvalues --- 0.02853 0.02858 0.02867 0.04293 0.04953 Eigenvalues --- 0.05494 0.05761 0.06525 0.10356 0.11205 Eigenvalues --- 0.12771 0.15849 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.21629 0.21997 0.22000 0.22003 Eigenvalues --- 0.22066 0.22855 0.23467 0.24685 0.24989 Eigenvalues --- 0.25025 0.25629 0.28349 0.29647 0.30255 Eigenvalues --- 0.31357 0.31858 0.32115 0.32372 0.33047 Eigenvalues --- 0.33081 0.33103 0.33170 0.33225 0.33279 Eigenvalues --- 0.33315 0.33333 0.33477 0.34318 0.35534 Eigenvalues --- 0.48601 0.50046 0.50184 0.50487 0.51440 Eigenvalues --- 0.55567 0.55874 0.56335 0.56420 0.56533 Eigenvalues --- 0.56682 0.56831 0.58391 0.73713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.20667387D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25517 -0.06598 -0.18919 Iteration 1 RMS(Cart)= 0.01295500 RMS(Int)= 0.00005687 Iteration 2 RMS(Cart)= 0.00009293 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73564 -0.00027 0.00021 -0.00081 -0.00060 2.73504 R2 2.90152 0.00038 0.00265 -0.00025 0.00239 2.90391 R3 2.06830 -0.00023 0.00105 -0.00140 -0.00035 2.06795 R4 2.05701 -0.00019 0.00119 -0.00152 -0.00034 2.05667 R5 2.63536 0.00010 -0.00069 0.00003 -0.00066 2.63470 R6 2.42306 -0.00040 0.00002 -0.00063 -0.00061 2.42246 R7 2.88619 -0.00051 0.00039 -0.00213 -0.00175 2.88445 R8 2.77491 0.00010 0.00419 -0.00206 0.00212 2.77703 R9 2.06245 -0.00019 0.00142 -0.00149 -0.00007 2.06238 R10 2.87303 -0.00015 -0.00130 0.00027 -0.00103 2.87200 R11 2.63681 -0.00005 -0.00008 0.00005 -0.00002 2.63678 R12 2.64066 -0.00028 0.00012 -0.00053 -0.00042 2.64024 R13 2.63000 -0.00025 -0.00008 -0.00032 -0.00040 2.62960 R14 2.05112 -0.00012 0.00082 -0.00094 -0.00013 2.05100 R15 2.62741 -0.00016 -0.00022 -0.00012 -0.00034 2.62707 R16 2.04822 -0.00014 0.00087 -0.00101 -0.00014 2.04808 R17 2.63048 -0.00018 -0.00017 -0.00016 -0.00033 2.63015 R18 2.04775 -0.00015 0.00095 -0.00111 -0.00016 2.04759 R19 2.62713 -0.00019 -0.00032 -0.00012 -0.00044 2.62669 R20 2.04817 -0.00017 0.00099 -0.00121 -0.00022 2.04795 R21 2.04868 -0.00011 0.00086 -0.00093 -0.00007 2.04861 R22 2.65348 -0.00040 -0.00026 -0.00058 -0.00084 2.65264 R23 2.64426 -0.00042 -0.00058 -0.00046 -0.00103 2.64323 R24 2.61776 -0.00007 -0.00040 0.00014 -0.00026 2.61751 R25 2.04507 -0.00017 0.00084 -0.00109 -0.00025 2.04483 R26 2.63556 -0.00017 0.00008 -0.00025 -0.00018 2.63538 R27 2.04814 -0.00015 0.00100 -0.00116 -0.00017 2.04797 R28 2.62518 -0.00027 -0.00040 -0.00016 -0.00056 2.62462 R29 2.04771 -0.00011 0.00082 -0.00092 -0.00009 2.04762 R30 2.62856 -0.00002 0.00010 -0.00003 0.00006 2.62863 R31 2.04790 -0.00017 0.00105 -0.00125 -0.00020 2.04770 R32 2.04520 -0.00012 0.00074 -0.00084 -0.00010 2.04510 A1 1.83310 0.00010 -0.00092 0.00185 0.00088 1.83398 A2 1.88678 -0.00019 0.00138 -0.00196 -0.00059 1.88619 A3 1.88271 -0.00009 0.00372 -0.00461 -0.00088 1.88183 A4 1.94389 0.00020 -0.00316 0.00463 0.00148 1.94537 A5 1.99194 -0.00003 -0.00010 -0.00096 -0.00106 1.99087 A6 1.91971 -0.00001 -0.00048 0.00063 0.00012 1.91983 A7 1.88971 -0.00029 0.00145 -0.00118 0.00023 1.88995 A8 1.92852 0.00018 0.00183 -0.00092 0.00089 1.92942 A9 1.97059 0.00016 -0.00145 0.00229 0.00082 1.97141 A10 2.11643 0.00006 0.00039 -0.00044 -0.00004 2.11639 A11 2.19575 -0.00022 0.00105 -0.00184 -0.00078 2.19497 A12 1.71958 -0.00018 0.00206 -0.00237 -0.00033 1.71924 A13 1.92376 0.00007 -0.00229 0.00164 -0.00065 1.92311 A14 2.00016 -0.00005 -0.00078 0.00001 -0.00078 1.99939 A15 1.93648 -0.00009 -0.00223 0.00008 -0.00214 1.93434 A16 1.98062 0.00029 0.00142 0.00166 0.00308 1.98370 A17 1.89839 -0.00005 0.00156 -0.00098 0.00058 1.89897 A18 2.09747 -0.00012 -0.00063 -0.00007 -0.00070 2.09677 A19 2.11402 0.00013 0.00083 -0.00001 0.00082 2.11484 A20 2.07124 -0.00001 -0.00023 0.00002 -0.00021 2.07103 A21 2.10951 0.00001 -0.00009 0.00016 0.00006 2.10957 A22 2.08701 -0.00001 -0.00008 -0.00008 -0.00016 2.08685 A23 2.08667 0.00001 0.00017 -0.00008 0.00009 2.08676 A24 2.09469 -0.00001 0.00012 -0.00013 -0.00001 2.09469 A25 2.09119 -0.00001 0.00010 -0.00008 0.00002 2.09120 A26 2.09730 0.00002 -0.00022 0.00021 -0.00001 2.09729 A27 2.08701 -0.00001 0.00012 -0.00013 -0.00001 2.08700 A28 2.09813 0.00001 -0.00011 0.00011 -0.00000 2.09813 A29 2.09804 -0.00000 -0.00001 0.00002 0.00001 2.09805 A30 2.09990 0.00002 -0.00027 0.00027 -0.00001 2.09989 A31 2.09495 -0.00001 -0.00008 0.00000 -0.00007 2.09488 A32 2.08832 -0.00001 0.00036 -0.00027 0.00008 2.08841 A33 2.10402 0.00000 0.00036 -0.00019 0.00017 2.10418 A34 2.09002 0.00001 -0.00044 0.00030 -0.00013 2.08989 A35 2.08914 -0.00002 0.00008 -0.00011 -0.00003 2.08910 A36 2.10551 -0.00000 -0.00047 0.00022 -0.00025 2.10526 A37 2.10766 -0.00008 -0.00077 0.00002 -0.00075 2.10691 A38 2.06998 0.00009 0.00123 -0.00024 0.00100 2.07098 A39 2.10314 -0.00001 -0.00080 0.00028 -0.00052 2.10262 A40 2.07755 0.00002 -0.00008 0.00016 0.00007 2.07762 A41 2.10249 -0.00001 0.00088 -0.00044 0.00045 2.10294 A42 2.10181 -0.00003 -0.00004 -0.00005 -0.00009 2.10172 A43 2.08712 0.00006 0.00060 0.00001 0.00060 2.08772 A44 2.09426 -0.00004 -0.00055 0.00004 -0.00051 2.09374 A45 2.08688 -0.00002 0.00050 -0.00026 0.00024 2.08712 A46 2.09797 -0.00000 -0.00042 0.00012 -0.00030 2.09767 A47 2.09834 0.00003 -0.00008 0.00013 0.00006 2.09840 A48 2.09805 -0.00002 -0.00024 0.00011 -0.00013 2.09792 A49 2.09735 -0.00001 -0.00024 0.00005 -0.00018 2.09716 A50 2.08779 0.00003 0.00047 -0.00016 0.00031 2.08810 A51 2.10651 -0.00001 -0.00065 0.00015 -0.00050 2.10602 A52 2.09620 0.00001 0.00006 0.00001 0.00007 2.09626 A53 2.08042 0.00000 0.00058 -0.00016 0.00042 2.08084 D1 -0.36864 -0.00001 0.00647 0.00024 0.00670 -0.36195 D2 1.70834 0.00018 0.00300 0.00561 0.00858 1.71692 D3 -2.49959 0.00001 0.00517 0.00274 0.00792 -2.49167 D4 0.35336 0.00009 -0.00600 0.00138 -0.00462 0.34874 D5 2.38038 -0.00007 -0.00829 0.00088 -0.00741 2.37297 D6 -1.75466 -0.00011 -0.00861 0.00088 -0.00773 -1.76238 D7 -1.68490 0.00016 -0.00550 0.00033 -0.00517 -1.69007 D8 0.34211 -0.00001 -0.00779 -0.00016 -0.00795 0.33416 D9 2.49026 -0.00005 -0.00811 -0.00017 -0.00827 2.48199 D10 2.41168 0.00003 -0.00211 -0.00358 -0.00570 2.40598 D11 -1.84449 -0.00013 -0.00440 -0.00407 -0.00848 -1.85298 D12 0.30366 -0.00018 -0.00472 -0.00408 -0.00880 0.29486 D13 0.21650 0.00001 -0.00335 -0.00258 -0.00596 0.21053 D14 0.03713 0.00007 -0.00066 0.00358 0.00293 0.04006 D15 -3.13375 0.00005 -0.00116 0.00426 0.00310 -3.13065 D16 -0.25077 -0.00006 0.00422 -0.00288 0.00134 -0.24943 D17 -2.26793 -0.00001 0.00655 -0.00357 0.00298 -2.26495 D18 1.87164 -0.00010 0.00514 -0.00356 0.00159 1.87324 D19 2.92169 -0.00004 0.00477 -0.00363 0.00114 2.92283 D20 0.90454 -0.00000 0.00710 -0.00432 0.00278 0.90732 D21 -1.23908 -0.00009 0.00569 -0.00431 0.00139 -1.23768 D22 0.02143 0.00004 0.00110 0.00033 0.00143 0.02286 D23 -3.12928 0.00003 0.00061 0.00034 0.00095 -3.12833 D24 3.12976 0.00002 0.00048 0.00118 0.00166 3.13141 D25 -0.02096 0.00002 -0.00001 0.00119 0.00118 -0.01978 D26 -1.93006 0.00004 0.02030 0.00055 0.02084 -1.90921 D27 1.17839 0.00000 0.01916 -0.00120 0.01795 1.19634 D28 2.39615 0.00011 0.01723 0.00247 0.01971 2.41586 D29 -0.77859 0.00007 0.01608 0.00072 0.01682 -0.76177 D30 0.23168 0.00006 0.01796 0.00194 0.01989 0.25157 D31 -2.94306 0.00002 0.01681 0.00019 0.01699 -2.92607 D32 3.10935 -0.00005 -0.00093 -0.00200 -0.00292 3.10642 D33 -0.02934 -0.00007 -0.00114 -0.00267 -0.00381 -0.03315 D34 0.00010 -0.00002 0.00017 -0.00029 -0.00012 -0.00002 D35 -3.13859 -0.00004 -0.00004 -0.00096 -0.00100 -3.13960 D36 -3.10746 0.00005 0.00116 0.00180 0.00296 -3.10450 D37 0.03823 0.00003 0.00226 0.00053 0.00279 0.04101 D38 0.00147 0.00001 0.00002 0.00008 0.00010 0.00157 D39 -3.13602 -0.00001 0.00112 -0.00120 -0.00008 -3.13610 D40 -0.00066 0.00001 -0.00043 0.00040 -0.00003 -0.00069 D41 3.13999 -0.00000 -0.00073 0.00017 -0.00056 3.13943 D42 3.13803 0.00003 -0.00022 0.00107 0.00085 3.13888 D43 -0.00450 0.00002 -0.00052 0.00084 0.00032 -0.00418 D44 -0.00033 0.00000 0.00048 -0.00028 0.00021 -0.00013 D45 3.13896 0.00000 -0.00026 0.00017 -0.00009 3.13886 D46 -3.14098 0.00001 0.00078 -0.00005 0.00074 -3.14025 D47 -0.00169 0.00001 0.00004 0.00040 0.00044 -0.00126 D48 0.00190 -0.00001 -0.00029 0.00006 -0.00023 0.00167 D49 3.13913 0.00000 0.00039 0.00010 0.00049 3.13962 D50 -3.13739 -0.00000 0.00045 -0.00038 0.00007 -3.13732 D51 -0.00016 0.00001 0.00113 -0.00034 0.00079 0.00063 D52 -0.00248 -0.00000 0.00004 0.00003 0.00007 -0.00241 D53 3.13501 0.00002 -0.00106 0.00131 0.00025 3.13526 D54 -3.13974 -0.00001 -0.00063 -0.00000 -0.00064 -3.14038 D55 -0.00224 0.00001 -0.00174 0.00127 -0.00046 -0.00271 D56 3.13373 -0.00000 -0.00144 0.00070 -0.00074 3.13299 D57 -0.00480 -0.00001 -0.00144 0.00046 -0.00098 -0.00578 D58 0.00106 0.00000 -0.00095 0.00069 -0.00026 0.00080 D59 -3.13746 -0.00000 -0.00095 0.00044 -0.00051 -3.13797 D60 -3.13315 0.00000 0.00139 -0.00066 0.00073 -3.13241 D61 0.02025 0.00001 0.00213 -0.00062 0.00150 0.02175 D62 -0.00049 -0.00000 0.00090 -0.00064 0.00026 -0.00023 D63 -3.13028 0.00001 0.00164 -0.00061 0.00103 -3.12925 D64 -0.00101 -0.00000 0.00028 -0.00033 -0.00005 -0.00106 D65 -3.14118 -0.00000 0.00014 -0.00023 -0.00009 -3.14127 D66 3.13747 0.00000 0.00028 -0.00008 0.00020 3.13767 D67 -0.00270 0.00000 0.00014 0.00002 0.00016 -0.00254 D68 0.00038 0.00000 0.00046 -0.00009 0.00037 0.00074 D69 3.14151 0.00001 0.00036 0.00026 0.00063 -3.14105 D70 3.14054 0.00000 0.00060 -0.00019 0.00041 3.14095 D71 -0.00151 0.00001 0.00051 0.00016 0.00067 -0.00084 D72 0.00019 -0.00000 -0.00051 0.00013 -0.00037 -0.00018 D73 3.13903 -0.00000 -0.00077 0.00039 -0.00037 3.13866 D74 -3.14094 -0.00001 -0.00041 -0.00022 -0.00063 -3.14158 D75 -0.00211 -0.00001 -0.00067 0.00004 -0.00063 -0.00274 D76 -0.00013 0.00000 -0.00018 0.00024 0.00006 -0.00007 D77 3.12977 -0.00001 -0.00092 0.00021 -0.00071 3.12906 D78 -3.13898 0.00000 0.00008 -0.00002 0.00006 -3.13892 D79 -0.00909 -0.00001 -0.00065 -0.00005 -0.00071 -0.00979 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.070519 0.001800 NO RMS Displacement 0.012953 0.001200 NO Predicted change in Energy=-1.067245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026266 -0.051281 0.019336 2 8 0 0.065459 -0.136056 1.463641 3 7 0 1.400569 -0.146057 1.865187 4 6 0 2.166823 0.170750 0.887547 5 6 0 1.397120 0.512966 -0.385361 6 1 0 1.794279 -0.038693 -1.239183 7 6 0 1.396624 1.995993 -0.717651 8 6 0 1.568247 2.418475 -2.036358 9 6 0 1.528816 3.770340 -2.363840 10 6 0 1.315401 4.720329 -1.371577 11 6 0 1.142044 4.309547 -0.053111 12 6 0 1.183615 2.958793 0.272141 13 1 0 1.053222 2.650394 1.303213 14 1 0 0.977024 5.044005 0.726509 15 1 0 1.286617 5.773993 -1.622608 16 1 0 1.666227 4.079646 -3.393434 17 1 0 1.732812 1.682914 -2.817278 18 6 0 3.626765 0.219980 1.047850 19 6 0 4.222673 -0.107230 2.275960 20 6 0 5.599705 -0.069598 2.420654 21 6 0 6.412866 0.292841 1.347214 22 6 0 5.833675 0.618159 0.127496 23 6 0 4.451223 0.582436 -0.022362 24 1 0 4.016091 0.850274 -0.976367 25 1 0 6.456494 0.903720 -0.711989 26 1 0 7.489704 0.320537 1.464446 27 1 0 6.045155 -0.325205 3.374978 28 1 0 3.590867 -0.391796 3.107061 29 1 0 -0.123817 -1.060592 -0.375990 30 1 0 -0.813710 0.584355 -0.254337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447322 0.000000 3 N 2.303227 1.394222 0.000000 4 C 2.320576 2.200397 1.281910 0.000000 5 C 1.536683 2.369252 2.345056 1.526384 0.000000 6 H 2.170230 3.209915 3.131078 2.169248 1.091365 7 C 2.571451 3.328012 3.355509 2.549780 1.519798 8 C 3.564166 4.586283 4.671937 3.736279 2.527062 9 C 4.747839 5.661356 5.765352 4.892404 3.813425 10 C 5.134663 5.760667 5.845135 5.150459 4.322175 11 C 4.501892 4.819020 4.857891 4.366308 3.819617 12 C 3.234798 3.499719 3.496421 3.019703 2.541645 13 H 3.162599 2.960695 2.873431 2.749822 2.745568 14 H 5.231250 5.311059 5.330359 5.018981 4.684341 15 H 6.182094 6.778262 6.872022 6.202578 5.405682 16 H 5.603661 6.627652 6.751313 5.818664 4.673556 17 H 3.737126 4.941152 5.037955 4.025013 2.719501 18 C 3.754333 3.603129 2.399577 1.469541 2.666693 19 C 4.765009 4.235931 2.852107 2.496293 3.930778 20 C 6.068763 5.616776 4.236406 3.767342 5.086730 21 C 6.532254 6.362946 5.058068 4.272596 5.311118 22 C 5.846866 5.968788 4.822450 3.771425 4.467338 23 C 4.470300 4.686081 3.660605 2.493171 3.076384 24 H 4.209860 4.746996 3.988491 2.712142 2.705933 25 H 6.541765 6.830800 5.771156 4.636489 5.084943 26 H 7.611143 7.438272 6.120120 5.356147 6.370117 27 H 6.896550 6.280585 4.887100 4.634085 6.037128 28 H 4.728253 3.898042 2.529831 2.696405 4.222337 29 H 1.094311 2.067567 2.860594 2.891325 2.188475 30 H 1.088343 2.059947 3.151018 3.218470 2.215859 6 7 8 9 10 6 H 0.000000 7 C 2.137773 0.000000 8 C 2.593116 1.395326 0.000000 9 C 3.980459 2.423989 1.391524 0.000000 10 C 4.784887 2.802895 2.409231 1.390183 0.000000 11 C 4.554050 2.420528 2.773278 2.404122 1.391814 12 C 3.412028 1.397155 2.401885 2.779598 2.412920 13 H 3.774140 2.151756 3.387001 3.863644 3.392325 14 H 5.510506 3.398829 3.856993 3.387765 2.149705 15 H 5.847397 3.886429 3.392640 2.150049 1.083537 16 H 4.649506 3.402074 2.147264 1.083796 2.149757 17 H 2.336256 2.149296 1.085342 2.145826 3.389715 18 C 2.942012 3.353319 4.310825 5.352203 5.607956 19 C 4.272941 4.622965 5.658732 6.619679 6.712829 20 C 5.279833 5.637510 6.504469 7.362652 7.461882 21 C 5.303839 5.685691 6.279905 7.051161 7.278641 22 C 4.314624 4.722300 5.110506 5.888532 6.284092 23 C 2.987609 3.436881 3.967212 4.917898 5.364319 24 H 2.407443 2.870752 3.094313 4.079020 4.735741 25 H 4.785637 5.176426 5.286151 5.935330 6.436800 26 H 6.314786 6.685382 7.191705 7.879664 8.094641 27 H 6.280328 6.614107 7.540096 8.372864 8.387954 28 H 4.716169 5.014445 6.200272 7.176781 7.167270 29 H 2.338476 3.430916 4.209966 5.479110 6.039999 30 H 2.856522 2.663260 3.494755 4.481956 4.784100 11 12 13 14 15 11 C 0.000000 12 C 1.389983 0.000000 13 H 2.144829 1.084077 0.000000 14 H 1.083729 2.144118 2.463284 0.000000 15 H 2.151470 3.395001 4.286230 2.479331 0.000000 16 H 3.389008 3.863374 4.947426 4.287064 2.480068 17 H 3.858604 3.387328 4.286759 4.942325 4.285236 18 C 4.910245 3.751240 3.548978 5.513221 6.592017 19 C 5.867091 4.759375 4.312325 6.282536 7.642514 20 C 6.720652 5.769672 5.414568 7.098468 8.312536 21 C 6.773212 5.967256 5.855406 7.246186 8.071015 22 C 5.972467 5.207930 5.325882 6.598029 7.093745 23 C 4.984272 4.051057 4.192853 5.704075 6.287112 24 H 4.591200 3.745336 4.149158 5.451889 5.666627 25 H 6.346429 5.744135 6.025551 7.016825 7.160755 26 H 7.649050 6.938930 6.847082 8.079029 8.817504 27 H 7.567908 6.636777 6.169749 7.844027 9.209765 28 H 6.171390 5.005805 4.352980 6.484376 8.105325 29 H 5.526757 4.276086 4.239878 6.300275 7.089071 30 H 4.212187 3.147132 3.190598 4.904821 5.763322 16 17 18 19 20 16 H 0.000000 17 H 2.465910 0.000000 18 C 6.202075 4.546036 0.000000 19 C 7.497157 5.945173 1.403718 0.000000 20 C 8.154268 6.742410 2.420938 1.385125 0.000000 21 C 7.703520 6.417024 2.803085 2.412379 1.394584 22 C 6.461150 5.159696 2.424056 2.781620 2.405478 23 C 5.599179 4.051217 1.398735 2.410426 2.777137 24 H 4.668288 3.048869 2.155528 3.396633 3.859242 25 H 6.342185 5.229967 3.401750 3.865205 3.390411 26 H 8.464206 7.302810 3.886639 3.393381 2.153749 27 H 9.186355 7.808513 3.400201 2.139345 1.083741 28 H 8.121235 6.546341 2.148467 1.082075 2.147184 29 H 6.223445 4.115068 4.211181 5.180126 6.446859 30 H 5.312350 3.776277 4.641797 5.678542 6.979622 21 22 23 24 25 21 C 0.000000 22 C 1.388887 0.000000 23 C 2.409906 1.391009 0.000000 24 H 3.384419 2.139159 1.082221 0.000000 25 H 2.148347 1.083598 2.144743 2.455264 0.000000 26 H 1.083555 2.149057 3.392869 4.278339 2.478809 27 H 2.151515 3.388333 3.860875 4.942981 4.287512 28 H 3.395507 3.863678 3.388603 4.289282 4.947254 29 H 6.894159 6.209944 4.873969 4.598988 6.875457 30 H 7.407655 6.658428 5.270041 4.890707 7.291591 26 27 28 29 30 26 H 0.000000 27 H 2.480693 0.000000 28 H 4.290284 2.469766 0.000000 29 H 7.953642 7.257187 5.135933 0.000000 30 H 8.483543 7.813019 5.626026 1.787905 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.152432 2.450589 -0.846550 2 8 0 0.424295 3.033273 0.260264 3 7 0 -0.708951 2.256054 0.495934 4 6 0 -0.637375 1.149533 -0.147323 5 6 0 0.669915 0.993458 -0.919645 6 1 0 0.476991 0.712188 -1.956343 7 6 0 1.623234 -0.019072 -0.306658 8 6 0 2.327815 -0.902646 -1.125071 9 6 0 3.235574 -1.807743 -0.583673 10 6 0 3.451101 -1.839489 0.789335 11 6 0 2.754188 -0.961766 1.614598 12 6 0 1.846525 -0.059700 1.071940 13 1 0 1.304803 0.615406 1.724621 14 1 0 2.915179 -0.981457 2.686121 15 1 0 4.155332 -2.544674 1.214573 16 1 0 3.772145 -2.487751 -1.235053 17 1 0 2.167138 -0.882481 -2.198263 18 6 0 -1.717691 0.155740 -0.077734 19 6 0 -2.873435 0.407714 0.678038 20 6 0 -3.894215 -0.526915 0.733231 21 6 0 -3.787768 -1.730747 0.037298 22 6 0 -2.648694 -1.990096 -0.713871 23 6 0 -1.620702 -1.054794 -0.771750 24 1 0 -0.735197 -1.278202 -1.352417 25 1 0 -2.555012 -2.923594 -1.256079 26 1 0 -4.588804 -2.459012 0.082707 27 1 0 -4.780557 -0.317931 1.320785 28 1 0 -2.956413 1.343690 1.214649 29 1 0 0.891822 3.004624 -1.753547 30 1 0 2.215447 2.556232 -0.638394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6974556 0.3598306 0.2775091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8933797454 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.02D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.94D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001743 0.000887 -0.000901 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546446007 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028585 -0.000126065 -0.000343793 2 8 -0.000081618 0.000070618 -0.000019029 3 7 0.000340187 -0.000051557 -0.000023075 4 6 -0.000010701 0.000062764 0.000135918 5 6 0.000263554 -0.000207108 0.000120596 6 1 -0.000001683 0.000113936 0.000078210 7 6 -0.000087238 0.000146073 0.000132748 8 6 -0.000051693 -0.000013230 -0.000155047 9 6 0.000006485 -0.000072703 -0.000081097 10 6 -0.000001084 0.000116990 0.000042377 11 6 -0.000030874 0.000107166 -0.000008407 12 6 0.000070752 -0.000173913 0.000009089 13 1 -0.000009733 0.000043601 -0.000070422 14 1 0.000035147 -0.000064573 -0.000052674 15 1 -0.000013305 -0.000084476 0.000025122 16 1 -0.000018472 -0.000039257 0.000073419 17 1 0.000049151 0.000052001 0.000062595 18 6 -0.000488941 -0.000022460 -0.000062322 19 6 -0.000120273 -0.000013268 -0.000109405 20 6 0.000128796 -0.000014507 0.000102281 21 6 0.000069105 0.000002145 0.000024691 22 6 0.000093406 0.000031942 -0.000074780 23 6 -0.000061046 0.000025376 0.000027653 24 1 0.000057648 -0.000021960 0.000051406 25 1 -0.000062581 -0.000027346 0.000062758 26 1 -0.000074248 -0.000004276 -0.000010583 27 1 -0.000046188 0.000021396 -0.000076286 28 1 0.000073485 0.000003759 -0.000048200 29 1 -0.000048190 0.000129539 0.000125775 30 1 0.000048735 0.000009394 0.000060480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488941 RMS 0.000106641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440331 RMS 0.000063581 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.01D-05 DEPred=-1.07D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 1.4270D+00 1.6306D-01 Trust test= 9.47D-01 RLast= 5.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00265 0.00451 0.01620 0.01626 0.01861 Eigenvalues --- 0.02661 0.02765 0.02781 0.02790 0.02797 Eigenvalues --- 0.02807 0.02810 0.02824 0.02830 0.02839 Eigenvalues --- 0.02841 0.02844 0.02849 0.02849 0.02852 Eigenvalues --- 0.02855 0.02859 0.02869 0.04294 0.04911 Eigenvalues --- 0.05654 0.05777 0.06627 0.10339 0.11132 Eigenvalues --- 0.12325 0.15904 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16016 0.21973 0.21996 0.22001 0.22007 Eigenvalues --- 0.22164 0.23287 0.23590 0.24520 0.24938 Eigenvalues --- 0.25022 0.25672 0.29208 0.29398 0.30340 Eigenvalues --- 0.31533 0.31857 0.32183 0.32320 0.33048 Eigenvalues --- 0.33081 0.33106 0.33167 0.33225 0.33283 Eigenvalues --- 0.33315 0.33333 0.33480 0.34113 0.35264 Eigenvalues --- 0.49423 0.50048 0.50174 0.50499 0.51329 Eigenvalues --- 0.55492 0.55646 0.56224 0.56350 0.56490 Eigenvalues --- 0.56695 0.56824 0.60155 0.73316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.09823951D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15642 -0.01024 -0.17364 0.02747 Iteration 1 RMS(Cart)= 0.00497993 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73504 0.00005 -0.00007 0.00030 0.00022 2.73527 R2 2.90391 -0.00004 0.00056 -0.00017 0.00039 2.90430 R3 2.06795 -0.00016 0.00003 -0.00049 -0.00046 2.06749 R4 2.05667 -0.00005 -0.00019 0.00007 -0.00012 2.05655 R5 2.63470 0.00013 -0.00080 0.00113 0.00033 2.63503 R6 2.42246 -0.00021 -0.00020 -0.00021 -0.00041 2.42205 R7 2.88445 -0.00018 -0.00053 -0.00034 -0.00087 2.88358 R8 2.77703 -0.00044 0.00072 -0.00114 -0.00041 2.77662 R9 2.06238 -0.00012 0.00014 -0.00042 -0.00028 2.06210 R10 2.87200 0.00002 -0.00038 0.00025 -0.00014 2.87187 R11 2.63678 0.00005 -0.00006 0.00009 0.00002 2.63681 R12 2.64024 -0.00013 -0.00018 -0.00017 -0.00035 2.63989 R13 2.62960 -0.00008 -0.00017 -0.00009 -0.00026 2.62934 R14 2.05100 -0.00007 -0.00001 -0.00016 -0.00017 2.05083 R15 2.62707 0.00005 -0.00020 0.00016 -0.00004 2.62703 R16 2.04808 -0.00008 0.00000 -0.00020 -0.00020 2.04788 R17 2.63015 -0.00004 -0.00017 -0.00001 -0.00018 2.62997 R18 2.04759 -0.00009 -0.00001 -0.00020 -0.00021 2.04738 R19 2.62669 0.00004 -0.00022 0.00017 -0.00006 2.62663 R20 2.04795 -0.00009 -0.00004 -0.00018 -0.00022 2.04773 R21 2.04861 -0.00008 0.00003 -0.00020 -0.00018 2.04843 R22 2.65264 -0.00008 -0.00038 0.00003 -0.00034 2.65230 R23 2.64323 -0.00002 -0.00047 0.00020 -0.00027 2.64295 R24 2.61751 0.00008 -0.00019 0.00022 0.00003 2.61754 R25 2.04483 -0.00008 -0.00001 -0.00020 -0.00021 2.04462 R26 2.63538 -0.00003 -0.00010 -0.00003 -0.00013 2.63525 R27 2.04797 -0.00009 -0.00002 -0.00021 -0.00022 2.04775 R28 2.62462 -0.00001 -0.00024 0.00006 -0.00018 2.62444 R29 2.04762 -0.00007 0.00001 -0.00018 -0.00017 2.04745 R30 2.62863 0.00003 -0.00006 0.00008 0.00002 2.62864 R31 2.04770 -0.00009 -0.00004 -0.00019 -0.00023 2.04747 R32 2.04510 -0.00007 0.00006 -0.00023 -0.00017 2.04493 A1 1.83398 -0.00007 0.00040 -0.00064 -0.00024 1.83374 A2 1.88619 -0.00005 0.00026 -0.00065 -0.00039 1.88581 A3 1.88183 0.00003 -0.00033 -0.00012 -0.00046 1.88138 A4 1.94537 0.00012 0.00062 0.00066 0.00127 1.94664 A5 1.99087 -0.00002 -0.00091 0.00042 -0.00048 1.99040 A6 1.91983 -0.00002 -0.00001 0.00020 0.00019 1.92002 A7 1.88995 0.00001 0.00007 0.00016 0.00024 1.89019 A8 1.92942 -0.00012 -0.00028 -0.00009 -0.00037 1.92905 A9 1.97141 0.00017 0.00096 -0.00027 0.00069 1.97210 A10 2.11639 0.00000 -0.00045 0.00054 0.00008 2.11647 A11 2.19497 -0.00017 -0.00050 -0.00023 -0.00073 2.19425 A12 1.71924 0.00001 -0.00071 0.00105 0.00035 1.71959 A13 1.92311 0.00005 -0.00026 0.00040 0.00014 1.92325 A14 1.99939 -0.00008 -0.00010 -0.00080 -0.00089 1.99850 A15 1.93434 -0.00001 -0.00041 -0.00001 -0.00042 1.93392 A16 1.98370 0.00008 0.00091 0.00034 0.00125 1.98496 A17 1.89897 -0.00003 0.00043 -0.00081 -0.00038 1.89859 A18 2.09677 -0.00011 -0.00014 -0.00040 -0.00054 2.09622 A19 2.11484 0.00008 0.00023 0.00023 0.00046 2.11530 A20 2.07103 0.00003 -0.00012 0.00017 0.00005 2.07108 A21 2.10957 -0.00001 0.00005 -0.00007 -0.00002 2.10955 A22 2.08685 0.00000 -0.00007 0.00005 -0.00002 2.08683 A23 2.08676 0.00000 0.00003 0.00001 0.00004 2.08680 A24 2.09469 -0.00000 -0.00001 0.00001 0.00000 2.09469 A25 2.09120 -0.00001 0.00004 -0.00013 -0.00009 2.09112 A26 2.09729 0.00002 -0.00003 0.00012 0.00009 2.09738 A27 2.08700 -0.00002 -0.00000 -0.00004 -0.00004 2.08696 A28 2.09813 0.00002 -0.00001 0.00008 0.00007 2.09820 A29 2.09805 -0.00000 0.00001 -0.00004 -0.00003 2.09803 A30 2.09989 0.00001 -0.00001 0.00006 0.00005 2.09994 A31 2.09488 0.00000 -0.00004 0.00005 0.00001 2.09489 A32 2.08841 -0.00002 0.00006 -0.00011 -0.00006 2.08835 A33 2.10418 -0.00002 0.00009 -0.00014 -0.00004 2.10414 A34 2.08989 0.00003 -0.00010 0.00026 0.00016 2.09005 A35 2.08910 -0.00001 0.00001 -0.00013 -0.00012 2.08899 A36 2.10526 0.00004 -0.00020 0.00030 0.00010 2.10536 A37 2.10691 0.00003 -0.00039 0.00040 0.00000 2.10691 A38 2.07098 -0.00007 0.00059 -0.00070 -0.00011 2.07087 A39 2.10262 0.00006 -0.00032 0.00046 0.00013 2.10275 A40 2.07762 0.00000 0.00007 0.00004 0.00012 2.07774 A41 2.10294 -0.00006 0.00025 -0.00050 -0.00025 2.10269 A42 2.10172 -0.00001 -0.00005 -0.00001 -0.00005 2.10167 A43 2.08772 -0.00001 0.00022 -0.00014 0.00009 2.08781 A44 2.09374 0.00001 -0.00017 0.00014 -0.00003 2.09371 A45 2.08712 -0.00003 0.00015 -0.00021 -0.00006 2.08706 A46 2.09767 0.00002 -0.00015 0.00016 0.00001 2.09768 A47 2.09840 0.00001 0.00000 0.00005 0.00005 2.09845 A48 2.09792 0.00000 -0.00004 0.00003 -0.00002 2.09790 A49 2.09716 0.00001 -0.00005 0.00008 0.00003 2.09719 A50 2.08810 -0.00001 0.00009 -0.00011 -0.00001 2.08809 A51 2.10602 0.00005 -0.00033 0.00043 0.00010 2.10612 A52 2.09626 0.00001 0.00006 0.00006 0.00013 2.09639 A53 2.08084 -0.00006 0.00027 -0.00049 -0.00023 2.08061 D1 -0.36195 -0.00004 0.00067 0.00017 0.00085 -0.36109 D2 1.71692 0.00004 0.00173 0.00028 0.00201 1.71894 D3 -2.49167 0.00001 0.00169 0.00009 0.00178 -2.48989 D4 0.34874 -0.00001 -0.00119 -0.00065 -0.00184 0.34690 D5 2.37297 -0.00000 -0.00208 -0.00002 -0.00209 2.37087 D6 -1.76238 -0.00007 -0.00178 -0.00136 -0.00314 -1.76552 D7 -1.69007 0.00004 -0.00204 0.00016 -0.00188 -1.69195 D8 0.33416 0.00004 -0.00293 0.00080 -0.00213 0.33203 D9 2.48199 -0.00003 -0.00264 -0.00054 -0.00318 2.47881 D10 2.40598 -0.00003 -0.00182 -0.00099 -0.00281 2.40317 D11 -1.85298 -0.00002 -0.00271 -0.00035 -0.00306 -1.85604 D12 0.29486 -0.00009 -0.00242 -0.00169 -0.00411 0.29075 D13 0.21053 0.00008 0.00005 0.00080 0.00085 0.21138 D14 0.04006 -0.00007 -0.00080 -0.00132 -0.00212 0.03794 D15 -3.13065 -0.00006 -0.00055 -0.00001 -0.00056 -3.13121 D16 -0.24943 0.00003 0.00125 0.00114 0.00239 -0.24704 D17 -2.26495 -0.00003 0.00204 0.00018 0.00222 -2.26273 D18 1.87324 -0.00003 0.00112 0.00100 0.00211 1.87535 D19 2.92283 0.00001 0.00098 -0.00025 0.00073 2.92357 D20 0.90732 -0.00004 0.00177 -0.00121 0.00056 0.90787 D21 -1.23768 -0.00005 0.00085 -0.00039 0.00045 -1.23723 D22 0.02286 0.00003 0.00039 0.00036 0.00075 0.02361 D23 -3.12833 0.00003 0.00014 0.00048 0.00062 -3.12771 D24 3.13141 0.00005 0.00071 0.00184 0.00255 3.13396 D25 -0.01978 0.00004 0.00045 0.00197 0.00242 -0.01736 D26 -1.90921 0.00003 0.00717 0.00027 0.00744 -1.90177 D27 1.19634 0.00002 0.00611 0.00024 0.00636 1.20270 D28 2.41586 0.00002 0.00753 -0.00078 0.00675 2.42261 D29 -0.76177 0.00001 0.00647 -0.00081 0.00566 -0.75611 D30 0.25157 0.00001 0.00710 -0.00040 0.00669 0.25826 D31 -2.92607 -0.00000 0.00604 -0.00043 0.00561 -2.92046 D32 3.10642 -0.00002 -0.00102 -0.00051 -0.00153 3.10490 D33 -0.03315 -0.00004 -0.00121 -0.00087 -0.00209 -0.03523 D34 -0.00002 -0.00002 0.00001 -0.00048 -0.00048 -0.00050 D35 -3.13960 -0.00003 -0.00019 -0.00085 -0.00104 -3.14063 D36 -3.10450 0.00002 0.00104 0.00030 0.00134 -3.10316 D37 0.04101 0.00001 0.00104 -0.00017 0.00087 0.04188 D38 0.00157 0.00001 -0.00000 0.00026 0.00026 0.00183 D39 -3.13610 -0.00000 -0.00000 -0.00021 -0.00021 -3.13631 D40 -0.00069 0.00001 -0.00003 0.00033 0.00030 -0.00040 D41 3.13943 0.00001 -0.00021 0.00034 0.00013 3.13956 D42 3.13888 0.00002 0.00017 0.00069 0.00086 3.13974 D43 -0.00418 0.00002 -0.00001 0.00071 0.00069 -0.00349 D44 -0.00013 0.00000 0.00005 0.00006 0.00011 -0.00002 D45 3.13886 0.00000 -0.00004 0.00013 0.00009 3.13895 D46 -3.14025 0.00000 0.00023 0.00004 0.00027 -3.13997 D47 -0.00126 0.00001 0.00014 0.00011 0.00025 -0.00101 D48 0.00167 -0.00001 -0.00005 -0.00028 -0.00032 0.00134 D49 3.13962 -0.00001 0.00026 -0.00044 -0.00018 3.13944 D50 -3.13732 -0.00001 0.00004 -0.00034 -0.00030 -3.13762 D51 0.00063 -0.00001 0.00035 -0.00051 -0.00016 0.00047 D52 -0.00241 0.00000 0.00002 0.00011 0.00014 -0.00227 D53 3.13526 0.00002 0.00002 0.00059 0.00061 3.13587 D54 -3.14038 0.00000 -0.00028 0.00028 -0.00000 -3.14038 D55 -0.00271 0.00002 -0.00028 0.00075 0.00047 -0.00224 D56 3.13299 0.00001 -0.00040 0.00047 0.00007 3.13306 D57 -0.00578 0.00001 -0.00046 0.00053 0.00006 -0.00572 D58 0.00080 0.00001 -0.00015 0.00035 0.00020 0.00100 D59 -3.13797 0.00001 -0.00021 0.00040 0.00019 -3.13778 D60 -3.13241 -0.00000 0.00043 -0.00040 0.00003 -3.13238 D61 0.02175 -0.00001 0.00069 -0.00060 0.00009 0.02184 D62 -0.00023 -0.00000 0.00018 -0.00028 -0.00010 -0.00033 D63 -3.12925 -0.00001 0.00044 -0.00047 -0.00004 -3.12929 D64 -0.00106 -0.00001 -0.00001 -0.00016 -0.00018 -0.00124 D65 -3.14127 -0.00000 -0.00001 -0.00007 -0.00008 -3.14135 D66 3.13767 -0.00001 0.00005 -0.00022 -0.00017 3.13750 D67 -0.00254 -0.00000 0.00005 -0.00013 -0.00008 -0.00262 D68 0.00074 -0.00000 0.00014 -0.00010 0.00005 0.00079 D69 -3.14105 0.00000 0.00024 0.00002 0.00025 -3.14079 D70 3.14095 -0.00000 0.00014 -0.00019 -0.00005 3.14090 D71 -0.00084 0.00000 0.00024 -0.00007 0.00016 -0.00068 D72 -0.00018 0.00000 -0.00011 0.00017 0.00005 -0.00012 D73 3.13866 0.00001 -0.00016 0.00027 0.00010 3.13876 D74 -3.14158 -0.00000 -0.00021 0.00005 -0.00015 3.14146 D75 -0.00274 0.00000 -0.00025 0.00015 -0.00010 -0.00284 D76 -0.00007 -0.00000 -0.00005 0.00002 -0.00003 -0.00010 D77 3.12906 0.00000 -0.00031 0.00022 -0.00009 3.12897 D78 -3.13892 -0.00000 -0.00000 -0.00007 -0.00008 -3.13900 D79 -0.00979 0.00000 -0.00026 0.00012 -0.00013 -0.00993 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.024025 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-2.017518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027023 -0.050143 0.017572 2 8 0 0.065454 -0.138088 1.461828 3 7 0 1.400426 -0.149398 1.864405 4 6 0 2.166941 0.170271 0.888185 5 6 0 1.399000 0.513477 -0.384970 6 1 0 1.797126 -0.037947 -1.238309 7 6 0 1.398304 1.996307 -0.717813 8 6 0 1.563047 2.417371 -2.037864 9 6 0 1.521600 3.768737 -2.366578 10 6 0 1.313406 4.719766 -1.374230 11 6 0 1.147429 4.310383 -0.054477 12 6 0 1.190749 2.960010 0.271995 13 1 0 1.065542 2.652849 1.303981 14 1 0 0.986695 5.045562 0.725197 15 1 0 1.282983 5.773051 -1.626172 16 1 0 1.653513 4.076822 -3.397144 17 1 0 1.724287 1.681065 -2.818647 18 6 0 3.626567 0.219752 1.049273 19 6 0 4.222167 -0.111209 2.276319 20 6 0 5.599123 -0.073242 2.421816 21 6 0 6.412497 0.293131 1.349967 22 6 0 5.833614 0.622059 0.131178 23 6 0 4.451224 0.586080 -0.019275 24 1 0 4.016534 0.856861 -0.972548 25 1 0 6.456493 0.910589 -0.707091 26 1 0 7.489191 0.320863 1.467681 27 1 0 6.044294 -0.331714 3.375363 28 1 0 3.590413 -0.398984 3.106209 29 1 0 -0.125216 -1.058190 -0.379477 30 1 0 -0.811573 0.587850 -0.254587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447441 0.000000 3 N 2.303666 1.394398 0.000000 4 C 2.320732 2.200090 1.281694 0.000000 5 C 1.536890 2.369292 2.345015 1.525925 0.000000 6 H 2.170403 3.209276 3.129956 2.168431 1.091219 7 C 2.570829 3.329108 3.357365 2.550380 1.519727 8 C 3.559890 4.584867 4.673592 3.738437 2.526615 9 C 4.743604 5.660418 5.767814 4.894783 3.812940 10 C 5.132633 5.761887 5.848511 5.152179 4.321901 11 C 4.502742 4.822732 4.861663 4.366755 3.819556 12 C 3.237285 3.504312 3.499737 3.019154 2.541751 13 H 3.168523 2.968909 2.877292 2.747574 2.746027 14 H 5.233346 5.316158 5.334471 5.018766 4.684257 15 H 6.179718 6.779357 6.875560 6.204395 5.405290 16 H 5.597999 6.625481 6.753435 5.821408 4.672836 17 H 3.731210 4.937966 5.038497 4.027287 2.718797 18 C 3.754193 3.602746 2.399253 1.469322 2.665593 19 C 4.764966 4.235845 2.851904 2.496018 3.929754 20 C 6.068708 5.616696 4.236220 3.767121 5.085599 21 C 6.532028 6.362658 5.057800 4.272363 5.309775 22 C 5.846474 5.968260 4.822072 3.771162 4.465870 23 C 4.469865 4.685410 3.660130 2.492856 3.074911 24 H 4.209417 4.746277 3.988093 2.711960 2.704560 25 H 6.541118 6.830030 5.770613 4.636080 5.083276 26 H 7.610809 7.437912 6.119771 5.355823 6.368660 27 H 6.896491 6.280576 4.886895 4.633780 6.035993 28 H 4.728542 3.898383 2.529904 2.696285 4.221754 29 H 1.094067 2.067207 2.861554 2.893106 2.189384 30 H 1.088278 2.059670 3.150651 3.217428 2.215664 6 7 8 9 10 6 H 0.000000 7 C 2.137326 0.000000 8 C 2.592811 1.395339 0.000000 9 C 3.979918 2.423868 1.391387 0.000000 10 C 4.784170 2.802734 2.409097 1.390164 0.000000 11 C 4.553190 2.420310 2.773095 2.403995 1.391721 12 C 3.411225 1.396969 2.401773 2.779490 2.412848 13 H 3.773438 2.151610 3.386870 3.863443 3.392107 14 H 5.509466 3.398479 3.856692 3.387548 2.149529 15 H 5.846578 3.886156 3.392419 2.149980 1.083425 16 H 4.648926 3.401836 2.146998 1.083690 2.149705 17 H 2.336188 2.149220 1.085250 2.145652 3.389523 18 C 2.940459 3.353192 4.314866 5.356699 5.610188 19 C 4.270691 4.623921 5.663640 6.625974 6.717567 20 C 5.277588 5.638012 6.510131 7.369919 7.466609 21 C 5.301928 5.684950 6.285457 7.057862 7.281283 22 C 4.313275 4.720309 5.115235 5.893541 6.284086 23 C 2.986585 3.434678 3.971133 4.921568 5.363690 24 H 2.407713 2.866767 3.096722 4.080077 4.731837 25 H 4.784519 5.173410 5.290290 5.939366 6.434769 26 H 6.312743 6.684489 7.197456 7.886793 8.097353 27 H 6.277795 6.615058 7.545997 8.380832 8.393889 28 H 4.713922 5.016562 6.205123 7.183403 7.173610 29 H 2.339634 3.430092 4.204760 5.473554 6.036881 30 H 2.857384 2.661181 3.487986 4.474622 4.779316 11 12 13 14 15 11 C 0.000000 12 C 1.389952 0.000000 13 H 2.144652 1.083983 0.000000 14 H 1.083613 2.143958 2.462982 0.000000 15 H 2.151277 3.394810 4.285876 2.479105 0.000000 16 H 3.388818 3.863159 4.947118 4.286817 2.480085 17 H 3.858330 3.387098 4.286533 4.941934 4.284985 18 C 4.908937 3.747851 3.541707 5.510209 6.594659 19 C 5.868314 4.758067 4.306941 6.282241 7.648055 20 C 6.720549 5.766811 5.406892 7.096137 8.318317 21 C 6.769914 5.961621 5.844682 7.239839 8.074580 22 C 5.966451 5.200196 5.313575 6.588844 7.094310 23 C 4.978628 4.043647 4.181553 5.695980 6.286854 24 H 4.582732 3.735931 4.137210 5.441275 5.662901 25 H 6.338033 5.734701 6.011841 7.004866 7.159151 26 H 7.645337 6.932902 6.835804 8.071959 8.821298 27 H 7.569159 6.635001 6.163295 7.843328 9.217027 28 H 6.175455 5.007394 4.351630 6.487807 8.112562 29 H 5.526918 4.278097 4.245438 6.301780 7.085416 30 H 4.211292 3.148607 3.196391 4.905603 5.758013 16 17 18 19 20 16 H 0.000000 17 H 2.465628 0.000000 18 C 6.208104 4.551364 0.000000 19 C 7.505049 5.950658 1.403537 0.000000 20 C 8.164016 6.749400 2.420887 1.385141 0.000000 21 C 7.713580 6.425186 2.803071 2.412294 1.394513 22 C 6.469752 5.168126 2.424006 2.781379 2.405296 23 C 5.605574 4.058529 1.398589 2.410069 2.776923 24 H 4.672331 3.056434 2.155399 3.396260 3.858936 25 H 6.350593 5.238900 3.401552 3.864843 3.390142 26 H 8.475192 7.311421 3.886534 3.393232 2.153613 27 H 9.196793 7.815337 3.400031 2.139314 1.083622 28 H 8.128838 6.550797 2.148284 1.081964 2.146955 29 H 6.215990 4.107764 4.213115 5.181676 6.448676 30 H 5.303323 3.768303 4.640327 5.677386 6.978338 21 22 23 24 25 21 C 0.000000 22 C 1.388793 0.000000 23 C 2.409821 1.391018 0.000000 24 H 3.384155 2.138954 1.082131 0.000000 25 H 2.148180 1.083477 2.144644 2.454945 0.000000 26 H 1.083464 2.148928 3.392730 4.278008 2.478684 27 H 2.151333 3.388038 3.860542 4.942555 4.287150 28 H 3.395227 3.863326 3.388214 4.288937 4.946782 29 H 6.896284 6.212218 4.876184 4.601440 6.877668 30 H 7.405987 6.656463 5.268056 4.888605 7.289287 26 27 28 29 30 26 H 0.000000 27 H 2.480490 0.000000 28 H 4.289921 2.469515 0.000000 29 H 7.955688 7.258749 5.137164 0.000000 30 H 8.481755 7.811853 5.625502 1.787773 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.152018 2.450662 -0.843031 2 8 0 0.421323 3.033674 0.262078 3 7 0 -0.712513 2.256435 0.495877 4 6 0 -0.638729 1.149474 -0.145943 5 6 0 0.668723 0.993622 -0.917128 6 1 0 0.476108 0.712902 -1.953880 7 6 0 1.622716 -0.018828 -0.305237 8 6 0 2.333446 -0.895550 -1.125720 9 6 0 3.243274 -1.799318 -0.585927 10 6 0 3.454547 -1.836927 0.787574 11 6 0 2.751147 -0.966420 1.614819 12 6 0 1.841548 -0.065428 1.073699 13 1 0 1.295291 0.604317 1.727965 14 1 0 2.908619 -0.990792 2.686652 15 1 0 4.160418 -2.541022 1.211609 16 1 0 3.784639 -2.473785 -1.238921 17 1 0 2.175509 -0.871289 -2.199142 18 6 0 -1.718229 0.155023 -0.077726 19 6 0 -2.876132 0.407044 0.674377 20 6 0 -3.896267 -0.528384 0.728373 21 6 0 -3.786949 -1.733097 0.034555 22 6 0 -2.645727 -1.992482 -0.713160 23 6 0 -1.618419 -1.056329 -0.769620 24 1 0 -0.731302 -1.279989 -1.347554 25 1 0 -2.549777 -2.926534 -1.253774 26 1 0 -4.587481 -2.461854 0.078784 27 1 0 -4.784267 -0.319336 1.313175 28 1 0 -2.961586 1.343656 1.209262 29 1 0 0.894651 3.005748 -1.750017 30 1 0 2.214383 2.555170 -0.631348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6980043 0.3596671 0.2774009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.9145981138 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.89D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000545 0.000320 -0.000421 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546448200 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024177 0.000015952 -0.000119870 2 8 -0.000052332 -0.000017262 0.000053915 3 7 0.000050374 0.000050497 0.000048041 4 6 0.000190566 0.000014573 0.000011602 5 6 0.000033882 -0.000176139 0.000077428 6 1 0.000026459 0.000037487 0.000002269 7 6 -0.000057197 0.000085492 0.000077202 8 6 -0.000012247 -0.000025241 -0.000105199 9 6 0.000020280 -0.000043190 -0.000078846 10 6 -0.000003139 0.000095602 0.000043236 11 6 -0.000026692 0.000108534 -0.000014639 12 6 0.000027233 -0.000143778 0.000033087 13 1 -0.000008040 0.000010230 -0.000008165 14 1 0.000021250 -0.000007688 0.000002582 15 1 -0.000009885 -0.000011756 0.000002635 16 1 -0.000009562 -0.000005465 0.000006418 17 1 0.000024955 0.000009254 0.000014057 18 6 -0.000435605 -0.000049317 -0.000055938 19 6 -0.000010690 -0.000024255 0.000012044 20 6 0.000072249 -0.000011685 0.000062604 21 6 0.000073574 -0.000012362 0.000040727 22 6 0.000022191 0.000026751 -0.000075329 23 6 0.000053699 0.000058484 -0.000050679 24 1 0.000021350 -0.000007990 -0.000001328 25 1 -0.000018408 -0.000003539 -0.000001308 26 1 -0.000011387 0.000005626 -0.000003359 27 1 -0.000023974 -0.000001915 -0.000003145 28 1 0.000014479 -0.000011563 0.000007169 29 1 -0.000003379 0.000027734 0.000011201 30 1 0.000005821 0.000006928 0.000011588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435605 RMS 0.000068495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249056 RMS 0.000033931 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.19D-06 DEPred=-2.02D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.4270D+00 5.8913D-02 Trust test= 1.09D+00 RLast= 1.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00450 0.01587 0.01836 0.01851 Eigenvalues --- 0.02480 0.02747 0.02773 0.02795 0.02797 Eigenvalues --- 0.02806 0.02817 0.02825 0.02827 0.02839 Eigenvalues --- 0.02841 0.02844 0.02848 0.02849 0.02850 Eigenvalues --- 0.02853 0.02858 0.02870 0.04295 0.04895 Eigenvalues --- 0.05654 0.05749 0.06614 0.10410 0.11176 Eigenvalues --- 0.12067 0.15771 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16030 0.21964 0.21986 0.21997 0.22006 Eigenvalues --- 0.22336 0.23062 0.23565 0.24561 0.24958 Eigenvalues --- 0.25046 0.25810 0.28664 0.29308 0.30466 Eigenvalues --- 0.31502 0.31861 0.32156 0.32381 0.33044 Eigenvalues --- 0.33081 0.33107 0.33166 0.33226 0.33286 Eigenvalues --- 0.33315 0.33333 0.33485 0.34033 0.35613 Eigenvalues --- 0.47932 0.50047 0.50161 0.50470 0.50806 Eigenvalues --- 0.55461 0.55615 0.56256 0.56400 0.56515 Eigenvalues --- 0.56685 0.56841 0.64901 0.74345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.08571100D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35515 -0.19287 -0.21219 0.03425 0.01566 Iteration 1 RMS(Cart)= 0.00246346 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73527 0.00007 -0.00004 0.00038 0.00034 2.73561 R2 2.90430 -0.00004 0.00022 -0.00025 -0.00003 2.90427 R3 2.06749 -0.00003 -0.00034 0.00017 -0.00017 2.06732 R4 2.05655 -0.00000 -0.00020 0.00017 -0.00004 2.05651 R5 2.63503 0.00005 0.00019 0.00002 0.00022 2.63525 R6 2.42205 0.00001 -0.00023 0.00013 -0.00010 2.42195 R7 2.88358 -0.00005 -0.00059 0.00014 -0.00045 2.88313 R8 2.77662 -0.00025 -0.00031 -0.00027 -0.00058 2.77604 R9 2.06210 -0.00001 -0.00028 0.00022 -0.00006 2.06205 R10 2.87187 0.00008 -0.00004 0.00025 0.00021 2.87208 R11 2.63681 0.00009 0.00002 0.00012 0.00015 2.63696 R12 2.63989 -0.00002 -0.00019 0.00002 -0.00017 2.63972 R13 2.62934 0.00002 -0.00013 0.00008 -0.00005 2.62929 R14 2.05083 -0.00001 -0.00017 0.00010 -0.00006 2.05076 R15 2.62703 0.00010 -0.00002 0.00017 0.00014 2.62717 R16 2.04788 -0.00001 -0.00019 0.00013 -0.00006 2.04782 R17 2.62997 0.00002 -0.00008 0.00005 -0.00003 2.62994 R18 2.04738 -0.00001 -0.00020 0.00014 -0.00007 2.04731 R19 2.62663 0.00012 -0.00003 0.00020 0.00017 2.62680 R20 2.04773 -0.00001 -0.00022 0.00017 -0.00005 2.04768 R21 2.04843 -0.00001 -0.00017 0.00012 -0.00005 2.04838 R22 2.65230 0.00008 -0.00019 0.00022 0.00003 2.65233 R23 2.64295 0.00013 -0.00016 0.00028 0.00013 2.64308 R24 2.61754 0.00008 0.00004 0.00007 0.00011 2.61765 R25 2.04462 0.00000 -0.00021 0.00018 -0.00003 2.04459 R26 2.63525 0.00004 -0.00007 0.00008 0.00001 2.63526 R27 2.04775 -0.00001 -0.00021 0.00014 -0.00007 2.04768 R28 2.62444 0.00008 -0.00009 0.00016 0.00007 2.62450 R29 2.04745 -0.00001 -0.00017 0.00011 -0.00006 2.04739 R30 2.62864 0.00004 0.00002 0.00003 0.00005 2.62869 R31 2.04747 -0.00001 -0.00022 0.00015 -0.00007 2.04741 R32 2.04493 -0.00001 -0.00017 0.00012 -0.00004 2.04489 A1 1.83374 0.00000 0.00011 -0.00012 -0.00000 1.83374 A2 1.88581 -0.00001 -0.00043 0.00043 -0.00001 1.88580 A3 1.88138 0.00000 -0.00067 0.00043 -0.00024 1.88114 A4 1.94664 0.00000 0.00096 -0.00054 0.00042 1.94707 A5 1.99040 -0.00000 -0.00022 -0.00004 -0.00026 1.99014 A6 1.92002 0.00000 0.00014 -0.00008 0.00006 1.92008 A7 1.89019 -0.00002 -0.00004 0.00007 0.00004 1.89022 A8 1.92905 -0.00002 -0.00011 -0.00001 -0.00012 1.92892 A9 1.97210 0.00003 0.00040 -0.00011 0.00029 1.97239 A10 2.11647 0.00001 0.00005 0.00003 0.00008 2.11655 A11 2.19425 -0.00004 -0.00044 0.00008 -0.00036 2.19389 A12 1.71959 0.00002 -0.00005 0.00021 0.00016 1.71975 A13 1.92325 0.00002 0.00021 0.00013 0.00034 1.92359 A14 1.99850 -0.00004 -0.00036 -0.00026 -0.00062 1.99787 A15 1.93392 -0.00001 -0.00025 0.00009 -0.00016 1.93376 A16 1.98496 0.00003 0.00073 -0.00013 0.00060 1.98556 A17 1.89859 -0.00001 -0.00026 -0.00001 -0.00027 1.89832 A18 2.09622 -0.00003 -0.00023 -0.00002 -0.00026 2.09597 A19 2.11530 0.00001 0.00019 -0.00001 0.00018 2.11548 A20 2.07108 0.00002 0.00002 0.00004 0.00006 2.07114 A21 2.10955 -0.00000 0.00001 -0.00003 -0.00003 2.10953 A22 2.08683 0.00000 -0.00002 0.00001 -0.00001 2.08682 A23 2.08680 0.00000 0.00001 0.00002 0.00003 2.08683 A24 2.09469 -0.00000 -0.00001 0.00002 0.00001 2.09470 A25 2.09112 -0.00000 -0.00005 0.00001 -0.00003 2.09108 A26 2.09738 0.00000 0.00006 -0.00003 0.00003 2.09741 A27 2.08696 -0.00001 -0.00003 -0.00001 -0.00004 2.08692 A28 2.09820 0.00001 0.00004 0.00000 0.00004 2.09824 A29 2.09803 0.00000 -0.00001 0.00000 -0.00001 2.09802 A30 2.09994 0.00000 0.00005 -0.00001 0.00004 2.09998 A31 2.09489 0.00000 0.00000 0.00002 0.00003 2.09492 A32 2.08835 -0.00001 -0.00005 -0.00001 -0.00006 2.08829 A33 2.10414 -0.00001 -0.00004 -0.00001 -0.00004 2.10410 A34 2.09005 0.00001 0.00009 0.00001 0.00011 2.09016 A35 2.08899 -0.00000 -0.00006 -0.00001 -0.00007 2.08892 A36 2.10536 0.00001 0.00007 -0.00001 0.00006 2.10542 A37 2.10691 0.00005 0.00000 0.00019 0.00019 2.10710 A38 2.07087 -0.00007 -0.00007 -0.00018 -0.00025 2.07062 A39 2.10275 0.00004 0.00009 0.00010 0.00019 2.10294 A40 2.07774 -0.00000 0.00005 0.00002 0.00007 2.07781 A41 2.10269 -0.00004 -0.00014 -0.00012 -0.00026 2.10243 A42 2.10167 0.00000 -0.00002 0.00000 -0.00002 2.10164 A43 2.08781 -0.00002 0.00005 -0.00015 -0.00010 2.08770 A44 2.09371 0.00002 -0.00002 0.00015 0.00013 2.09384 A45 2.08706 -0.00001 -0.00005 -0.00002 -0.00007 2.08699 A46 2.09768 0.00001 0.00001 0.00004 0.00005 2.09773 A47 2.09845 0.00000 0.00004 -0.00002 0.00002 2.09847 A48 2.09790 0.00001 0.00000 0.00002 0.00003 2.09793 A49 2.09719 0.00001 0.00001 0.00008 0.00009 2.09728 A50 2.08809 -0.00002 -0.00001 -0.00011 -0.00012 2.08797 A51 2.10612 0.00003 0.00006 0.00007 0.00013 2.10625 A52 2.09639 0.00001 0.00004 0.00006 0.00010 2.09649 A53 2.08061 -0.00003 -0.00011 -0.00013 -0.00024 2.08037 D1 -0.36109 0.00000 0.00076 0.00014 0.00091 -0.36018 D2 1.71894 0.00001 0.00173 -0.00033 0.00140 1.72034 D3 -2.48989 0.00000 0.00130 0.00004 0.00134 -2.48855 D4 0.34690 -0.00000 -0.00070 -0.00006 -0.00075 0.34615 D5 2.37087 0.00000 -0.00093 0.00019 -0.00074 2.37014 D6 -1.76552 -0.00003 -0.00137 0.00008 -0.00129 -1.76682 D7 -1.69195 0.00000 -0.00073 -0.00023 -0.00096 -1.69291 D8 0.33203 0.00001 -0.00096 0.00002 -0.00094 0.33108 D9 2.47881 -0.00002 -0.00140 -0.00009 -0.00150 2.47732 D10 2.40317 -0.00000 -0.00155 0.00037 -0.00119 2.40198 D11 -1.85604 0.00000 -0.00178 0.00061 -0.00117 -1.85721 D12 0.29075 -0.00002 -0.00223 0.00050 -0.00172 0.28902 D13 0.21138 -0.00000 -0.00047 -0.00019 -0.00065 0.21073 D14 0.03794 -0.00001 -0.00001 0.00013 0.00012 0.03806 D15 -3.13121 -0.00001 0.00059 0.00004 0.00063 -3.13058 D16 -0.24704 0.00000 0.00046 -0.00008 0.00038 -0.24666 D17 -2.26273 -0.00003 0.00033 -0.00036 -0.00003 -2.26276 D18 1.87535 -0.00003 0.00033 -0.00032 0.00001 1.87536 D19 2.92357 0.00000 -0.00018 0.00002 -0.00016 2.92340 D20 0.90787 -0.00003 -0.00031 -0.00026 -0.00057 0.90730 D21 -1.23723 -0.00003 -0.00031 -0.00022 -0.00053 -1.23777 D22 0.02361 0.00003 0.00036 0.00101 0.00137 0.02498 D23 -3.12771 0.00004 0.00031 0.00116 0.00147 -3.12624 D24 3.13396 0.00003 0.00105 0.00090 0.00195 3.13591 D25 -0.01736 0.00003 0.00101 0.00105 0.00205 -0.01531 D26 -1.90177 0.00001 0.00327 -0.00003 0.00324 -1.89853 D27 1.20270 0.00001 0.00263 0.00023 0.00286 1.20556 D28 2.42261 0.00000 0.00308 -0.00004 0.00303 2.42564 D29 -0.75611 0.00000 0.00244 0.00022 0.00266 -0.75345 D30 0.25826 0.00000 0.00308 -0.00006 0.00302 0.26128 D31 -2.92046 0.00000 0.00244 0.00020 0.00265 -2.91781 D32 3.10490 -0.00001 -0.00083 0.00011 -0.00072 3.10418 D33 -0.03523 -0.00001 -0.00114 0.00007 -0.00107 -0.03631 D34 -0.00050 -0.00001 -0.00021 -0.00015 -0.00036 -0.00086 D35 -3.14063 -0.00001 -0.00052 -0.00019 -0.00071 -3.14135 D36 -3.10316 0.00000 0.00075 -0.00020 0.00055 -3.10261 D37 0.04188 0.00000 0.00043 -0.00012 0.00031 0.04220 D38 0.00183 0.00000 0.00011 0.00006 0.00017 0.00200 D39 -3.13631 -0.00000 -0.00021 0.00015 -0.00006 -3.13638 D40 -0.00040 0.00000 0.00015 0.00009 0.00024 -0.00016 D41 3.13956 0.00001 0.00005 0.00018 0.00023 3.13979 D42 3.13974 0.00001 0.00046 0.00014 0.00060 3.14033 D43 -0.00349 0.00001 0.00036 0.00022 0.00058 -0.00290 D44 -0.00002 0.00000 0.00002 0.00005 0.00007 0.00005 D45 3.13895 0.00000 0.00005 0.00005 0.00009 3.13904 D46 -3.13997 0.00000 0.00012 -0.00004 0.00008 -3.13989 D47 -0.00101 0.00000 0.00014 -0.00004 0.00010 -0.00090 D48 0.00134 -0.00000 -0.00012 -0.00013 -0.00025 0.00109 D49 3.13944 -0.00001 -0.00006 -0.00031 -0.00036 3.13908 D50 -3.13762 -0.00001 -0.00015 -0.00013 -0.00028 -3.13790 D51 0.00047 -0.00001 -0.00008 -0.00030 -0.00039 0.00009 D52 -0.00227 0.00000 0.00006 0.00008 0.00013 -0.00214 D53 3.13587 0.00001 0.00037 -0.00000 0.00037 3.13624 D54 -3.14038 0.00001 -0.00001 0.00025 0.00024 -3.14014 D55 -0.00224 0.00001 0.00031 0.00017 0.00048 -0.00176 D56 3.13306 0.00001 0.00010 0.00013 0.00023 3.13329 D57 -0.00572 0.00001 0.00006 0.00025 0.00031 -0.00541 D58 0.00100 0.00000 0.00015 -0.00002 0.00013 0.00112 D59 -3.13778 0.00000 0.00011 0.00010 0.00021 -3.13757 D60 -3.13238 -0.00001 -0.00007 -0.00013 -0.00020 -3.13258 D61 0.02184 -0.00001 -0.00002 -0.00022 -0.00024 0.02160 D62 -0.00033 -0.00000 -0.00011 0.00001 -0.00010 -0.00043 D63 -3.12929 -0.00000 -0.00006 -0.00008 -0.00014 -3.12943 D64 -0.00124 -0.00000 -0.00010 0.00005 -0.00005 -0.00129 D65 -3.14135 0.00000 -0.00006 0.00004 -0.00001 -3.14137 D66 3.13750 -0.00000 -0.00006 -0.00007 -0.00013 3.13736 D67 -0.00262 -0.00000 -0.00002 -0.00008 -0.00010 -0.00272 D68 0.00079 -0.00000 0.00001 -0.00007 -0.00005 0.00074 D69 -3.14079 -0.00000 0.00013 -0.00013 -0.00000 -3.14079 D70 3.14090 -0.00000 -0.00003 -0.00007 -0.00009 3.14081 D71 -0.00068 -0.00000 0.00009 -0.00013 -0.00004 -0.00072 D72 -0.00012 0.00000 0.00002 0.00006 0.00008 -0.00004 D73 3.13876 0.00000 0.00007 0.00004 0.00011 3.13887 D74 3.14146 0.00000 -0.00010 0.00013 0.00003 3.14149 D75 -0.00284 0.00000 -0.00004 0.00010 0.00006 -0.00278 D76 -0.00010 0.00000 0.00003 -0.00004 -0.00001 -0.00010 D77 3.12897 0.00000 -0.00002 0.00005 0.00004 3.12901 D78 -3.13900 -0.00000 -0.00002 -0.00001 -0.00004 -3.13903 D79 -0.00993 0.00000 -0.00007 0.00008 0.00001 -0.00992 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011920 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-5.373222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027699 -0.049482 0.016945 2 8 0 0.065536 -0.138524 1.461329 3 7 0 1.400429 -0.149567 1.864570 4 6 0 2.167170 0.170429 0.888704 5 6 0 1.400086 0.513779 -0.384643 6 1 0 1.798907 -0.037461 -1.237736 7 6 0 1.398949 1.996618 -0.717944 8 6 0 1.560622 2.416935 -2.038695 9 6 0 1.517904 3.768058 -2.368130 10 6 0 1.311791 4.719684 -1.375813 11 6 0 1.149265 4.311027 -0.055424 12 6 0 1.193633 2.960771 0.271768 13 1 0 1.070772 2.654264 1.304202 14 1 0 0.990518 5.046587 0.724259 15 1 0 1.280297 5.772772 -1.628295 16 1 0 1.647205 4.075512 -3.399184 17 1 0 1.720760 1.680238 -2.819290 18 6 0 3.626480 0.219554 1.049966 19 6 0 4.222060 -0.113694 2.276418 20 6 0 5.599031 -0.075829 2.422343 21 6 0 6.412608 0.292699 1.351380 22 6 0 5.833861 0.623807 0.133076 23 6 0 4.451478 0.587945 -0.017698 24 1 0 4.017175 0.860437 -0.970633 25 1 0 6.456737 0.913932 -0.704598 26 1 0 7.489245 0.320367 1.469340 27 1 0 6.043879 -0.336110 3.375506 28 1 0 3.590375 -0.403285 3.105710 29 1 0 -0.125354 -1.057012 -0.380852 30 1 0 -0.810266 0.589486 -0.254796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447621 0.000000 3 N 2.303936 1.394512 0.000000 4 C 2.320703 2.200049 1.281641 0.000000 5 C 1.536874 2.369417 2.344992 1.525687 0.000000 6 H 2.170610 3.209321 3.129801 2.168083 1.091188 7 C 2.570392 3.329573 3.357900 2.550774 1.519837 8 C 3.557910 4.584302 4.674193 3.739566 2.526591 9 C 4.741614 5.659992 5.768651 4.896064 3.812929 10 C 5.131629 5.762353 5.849577 5.153196 4.322020 11 C 4.503020 4.824263 4.862752 4.367157 3.819737 12 C 3.238204 3.506179 3.500570 3.019006 2.541903 13 H 3.171005 2.972347 2.878220 2.746664 2.746329 14 H 5.234237 5.318293 5.335574 5.018812 4.684417 15 H 6.178548 6.779737 6.876673 6.205487 5.405370 16 H 5.595383 6.624527 6.754206 5.822887 4.672736 17 H 3.728621 4.936735 5.038784 4.028402 2.718632 18 C 3.753763 3.602466 2.398986 1.469015 2.664864 19 C 4.764662 4.235762 2.851755 2.495806 3.929186 20 C 6.068474 5.616676 4.236132 3.767010 5.085071 21 C 6.531834 6.362654 5.057757 4.272325 5.309239 22 C 5.846223 5.968164 4.821981 3.771094 4.465254 23 C 4.469601 4.685271 3.660022 2.492779 3.074271 24 H 4.209415 4.746347 3.988213 2.712151 2.704202 25 H 6.540743 6.829814 5.770434 4.635924 5.082540 26 H 7.610579 7.437883 6.119700 5.355754 6.368086 27 H 6.896122 6.280422 4.886650 4.633534 6.035382 28 H 4.728457 3.898535 2.529953 2.696252 4.221485 29 H 1.093976 2.067291 2.862410 2.893795 2.189604 30 H 1.088259 2.059639 3.150410 3.216881 2.215457 6 7 8 9 10 6 H 0.000000 7 C 2.137201 0.000000 8 C 2.592754 1.395417 0.000000 9 C 3.979790 2.423893 1.391361 0.000000 10 C 4.784013 2.802762 2.409146 1.390240 0.000000 11 C 4.552938 2.420281 2.773114 2.404021 1.391705 12 C 3.410917 1.396881 2.401807 2.779554 2.412935 13 H 3.773196 2.151574 3.386922 3.863481 3.392128 14 H 5.509125 3.398393 3.856683 3.387572 2.149508 15 H 5.846392 3.886149 3.392440 2.150045 1.083390 16 H 4.648808 3.401834 2.146929 1.083660 2.149765 17 H 2.336217 2.149258 1.085216 2.145620 3.389559 18 C 2.939329 3.353410 4.316953 5.359231 5.611895 19 C 4.269281 4.624887 5.666351 6.629652 6.720863 20 C 5.276229 5.638895 6.513332 7.374259 7.470165 21 C 5.300826 5.685263 6.288621 7.061940 7.283825 22 C 4.312453 4.719883 5.117858 5.896595 6.285068 23 C 2.985927 3.434041 3.973246 4.923769 5.364082 24 H 2.407961 2.865287 3.098080 4.080884 4.730441 25 H 4.783802 5.172389 5.292521 5.941838 6.434652 26 H 6.311596 6.684739 7.200728 7.891113 8.099989 27 H 6.276223 6.616142 7.549333 8.385582 8.398139 28 H 4.712611 5.018188 6.207934 7.187361 7.177799 29 H 2.340196 3.429546 4.202293 5.470911 6.035358 30 H 2.857799 2.659916 3.484677 4.471003 4.776854 11 12 13 14 15 11 C 0.000000 12 C 1.390041 0.000000 13 H 2.144670 1.083957 0.000000 14 H 1.083585 2.143976 2.462922 0.000000 15 H 2.151230 3.394863 4.285852 2.479078 0.000000 16 H 3.388826 3.863193 4.947126 4.286841 2.480194 17 H 3.858317 3.387073 4.286536 4.941892 4.285010 18 C 4.909036 3.746814 3.538940 5.509504 6.596657 19 C 5.870069 4.758396 4.305509 6.283356 7.651878 20 C 6.721923 5.766580 5.404515 7.096551 8.322576 21 C 6.769699 5.960022 5.840755 7.238217 8.077764 22 C 5.964609 5.197341 5.308607 6.585473 7.095718 23 C 4.976682 4.040748 4.176872 5.692823 6.287515 24 H 4.579202 3.731937 4.132067 5.436651 5.661631 25 H 6.334898 5.730890 6.006051 7.000002 7.159404 26 H 7.644973 6.931136 6.831628 8.070053 8.824687 27 H 7.571288 6.635322 6.161528 7.844679 9.222156 28 H 6.178715 5.009239 4.352290 6.490891 8.117323 29 H 5.526880 4.278811 4.247786 6.302409 7.083637 30 H 4.210627 3.148948 3.198763 4.905825 5.755294 16 17 18 19 20 16 H 0.000000 17 H 2.465567 0.000000 18 C 6.211351 4.553736 0.000000 19 C 7.509446 5.953229 1.403551 0.000000 20 C 8.169501 6.752739 2.421080 1.385200 0.000000 21 C 7.719235 6.429089 2.803339 2.412333 1.394519 22 C 6.474505 5.172051 2.424178 2.781317 2.405282 23 C 5.609057 4.061877 1.398656 2.409958 2.776918 24 H 4.674540 3.059924 2.155502 3.396210 3.858905 25 H 6.355154 5.242960 3.401618 3.864745 3.390140 26 H 8.481336 7.315533 3.886771 3.393270 2.153624 27 H 9.202693 7.818600 3.400105 2.139272 1.083584 28 H 8.133214 6.553026 2.148329 1.081950 2.146839 29 H 6.212495 4.104468 4.213445 5.181790 6.448970 30 H 5.298935 3.764632 4.639393 5.676778 6.977736 21 22 23 24 25 21 C 0.000000 22 C 1.388828 0.000000 23 C 2.409891 1.391043 0.000000 24 H 3.384105 2.138811 1.082107 0.000000 25 H 2.148237 1.083441 2.144566 2.454608 0.000000 26 H 1.083434 2.148947 3.392773 4.277898 2.478790 27 H 2.151383 3.388053 3.860499 4.942486 4.287226 28 H 3.395154 3.863250 3.388172 4.289023 4.946670 29 H 6.896905 6.213012 4.877003 4.602716 6.878471 30 H 7.405254 6.655527 5.267083 4.887742 7.288135 26 27 28 29 30 26 H 0.000000 27 H 2.480628 0.000000 28 H 4.289822 2.469207 0.000000 29 H 7.956287 7.258744 5.137131 0.000000 30 H 8.480976 7.811217 5.625320 1.787722 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.151409 2.450302 -0.841984 2 8 0 0.419873 3.033741 0.262579 3 7 0 -0.713795 2.256074 0.496453 4 6 0 -0.639460 1.149144 -0.145253 5 6 0 0.667864 0.993368 -0.916198 6 1 0 0.475198 0.712407 -1.952842 7 6 0 1.622637 -0.018738 -0.304679 8 6 0 2.336101 -0.892531 -1.126046 9 6 0 3.247252 -1.795316 -0.586911 10 6 0 3.456971 -1.835129 0.786843 11 6 0 2.750584 -0.967829 1.614884 12 6 0 1.839754 -0.067587 1.074360 13 1 0 1.291484 0.599827 1.729279 14 1 0 2.906524 -0.994115 2.686867 15 1 0 4.163915 -2.538391 1.210382 16 1 0 3.790852 -2.467297 -1.240563 17 1 0 2.178976 -0.866897 -2.199521 18 6 0 -1.718589 0.154694 -0.077766 19 6 0 -2.877797 0.407099 0.672224 20 6 0 -3.897796 -0.528584 0.725863 21 6 0 -3.787103 -1.734100 0.033649 22 6 0 -2.644666 -1.993937 -0.712117 23 6 0 -1.617551 -1.057509 -0.768123 24 1 0 -0.729654 -1.281744 -1.344590 25 1 0 -2.547536 -2.928484 -1.251592 26 1 0 -4.587433 -2.463054 0.077541 27 1 0 -4.786648 -0.318967 1.309092 28 1 0 -2.964595 1.344297 1.205835 29 1 0 0.895280 3.005558 -1.749108 30 1 0 2.213551 2.554345 -0.629054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6983821 0.3595038 0.2773126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8905029383 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.87D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000159 0.000119 -0.000213 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. SCF Done: E(RB3LYP) = -709.546448802 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000889 0.000045412 -0.000019446 2 8 0.000017861 -0.000004832 0.000023426 3 7 -0.000084423 0.000021349 0.000037622 4 6 0.000171924 0.000031036 -0.000024373 5 6 -0.000051417 -0.000104930 0.000021392 6 1 0.000011616 0.000002512 -0.000013391 7 6 -0.000007848 0.000031367 0.000042567 8 6 0.000002777 -0.000010321 -0.000041221 9 6 0.000012465 -0.000022474 -0.000036103 10 6 -0.000002349 0.000034656 0.000033420 11 6 -0.000011970 0.000057708 -0.000017431 12 6 0.000002421 -0.000065252 0.000016853 13 1 -0.000001573 -0.000000664 0.000008024 14 1 0.000007015 0.000006846 0.000012017 15 1 -0.000003393 0.000009436 -0.000005738 16 1 -0.000002733 0.000005898 -0.000010456 17 1 0.000005177 -0.000005977 -0.000004422 18 6 -0.000186436 -0.000020599 -0.000017091 19 6 0.000034250 -0.000032259 0.000041734 20 6 0.000014136 0.000000418 0.000010874 21 6 0.000034778 -0.000009981 0.000025651 22 6 -0.000017285 0.000007613 -0.000030870 23 6 0.000063350 0.000048305 -0.000041114 24 1 -0.000002840 -0.000000001 -0.000010742 25 1 0.000002373 0.000003211 -0.000013041 26 1 0.000008729 0.000004994 -0.000000760 27 1 -0.000005320 -0.000006611 0.000013779 28 1 -0.000005824 -0.000007877 0.000009056 29 1 0.000004048 -0.000017093 -0.000004833 30 1 -0.000010398 -0.000001890 -0.000005385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186436 RMS 0.000037745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091645 RMS 0.000018488 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -6.03D-07 DEPred=-5.37D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.47D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00447 0.01505 0.01811 0.01852 Eigenvalues --- 0.02027 0.02729 0.02774 0.02794 0.02796 Eigenvalues --- 0.02806 0.02819 0.02825 0.02837 0.02840 Eigenvalues --- 0.02841 0.02847 0.02849 0.02849 0.02852 Eigenvalues --- 0.02858 0.02867 0.02903 0.04320 0.04997 Eigenvalues --- 0.05673 0.05780 0.06570 0.10411 0.11261 Eigenvalues --- 0.12459 0.15726 0.15977 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16028 0.21821 0.21993 0.22001 0.22012 Eigenvalues --- 0.22329 0.22783 0.23529 0.24647 0.24985 Eigenvalues --- 0.25045 0.25635 0.29380 0.29999 0.30551 Eigenvalues --- 0.31604 0.31868 0.32274 0.32409 0.33048 Eigenvalues --- 0.33081 0.33107 0.33173 0.33227 0.33286 Eigenvalues --- 0.33316 0.33333 0.33487 0.34931 0.37104 Eigenvalues --- 0.45998 0.50047 0.50165 0.50496 0.51127 Eigenvalues --- 0.55419 0.55599 0.56256 0.56456 0.56528 Eigenvalues --- 0.56757 0.56979 0.61623 0.75648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.03741040D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58305 -0.47691 -0.13759 0.02612 -0.00622 RFO-DIIS coefs: 0.01155 Iteration 1 RMS(Cart)= 0.00150441 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73561 0.00002 0.00023 -0.00010 0.00013 2.73574 R2 2.90427 -0.00001 -0.00018 0.00013 -0.00005 2.90422 R3 2.06732 0.00002 -0.00019 0.00015 -0.00004 2.06728 R4 2.05651 0.00001 -0.00009 0.00008 -0.00002 2.05649 R5 2.63525 -0.00002 0.00018 -0.00013 0.00005 2.63529 R6 2.42195 0.00007 -0.00009 0.00013 0.00004 2.42199 R7 2.88313 0.00002 -0.00033 0.00018 -0.00015 2.88298 R8 2.77604 -0.00006 -0.00065 0.00029 -0.00036 2.77568 R9 2.06205 0.00001 -0.00013 0.00011 -0.00001 2.06203 R10 2.87208 0.00004 0.00020 -0.00001 0.00018 2.87226 R11 2.63696 0.00005 0.00009 0.00003 0.00012 2.63707 R12 2.63972 0.00001 -0.00013 0.00006 -0.00008 2.63965 R13 2.62929 0.00003 -0.00005 0.00004 -0.00000 2.62929 R14 2.05076 0.00001 -0.00009 0.00008 -0.00002 2.05074 R15 2.62717 0.00006 0.00009 0.00003 0.00013 2.62730 R16 2.04782 0.00001 -0.00009 0.00009 -0.00001 2.04781 R17 2.62994 0.00001 -0.00002 0.00001 -0.00001 2.62993 R18 2.04731 0.00001 -0.00011 0.00009 -0.00002 2.04729 R19 2.62680 0.00007 0.00011 0.00004 0.00015 2.62695 R20 2.04768 0.00001 -0.00010 0.00009 -0.00001 2.04767 R21 2.04838 0.00001 -0.00009 0.00008 -0.00001 2.04837 R22 2.65233 0.00008 0.00001 0.00011 0.00011 2.65244 R23 2.64308 0.00009 0.00009 0.00008 0.00017 2.64324 R24 2.61765 0.00003 0.00009 -0.00002 0.00007 2.61772 R25 2.04459 0.00001 -0.00007 0.00007 -0.00000 2.04459 R26 2.63526 0.00003 -0.00001 0.00004 0.00003 2.63528 R27 2.04768 0.00001 -0.00011 0.00010 -0.00002 2.04766 R28 2.62450 0.00005 0.00005 0.00004 0.00009 2.62459 R29 2.04739 0.00001 -0.00009 0.00008 -0.00001 2.04738 R30 2.62869 0.00001 0.00002 0.00000 0.00002 2.62871 R31 2.04741 0.00001 -0.00011 0.00010 -0.00001 2.04739 R32 2.04489 0.00001 -0.00008 0.00008 -0.00000 2.04488 A1 1.83374 -0.00000 0.00001 -0.00008 -0.00007 1.83367 A2 1.88580 0.00000 -0.00008 -0.00003 -0.00011 1.88569 A3 1.88114 -0.00000 -0.00037 0.00027 -0.00010 1.88104 A4 1.94707 -0.00001 0.00053 -0.00031 0.00021 1.94728 A5 1.99014 0.00001 -0.00020 0.00020 -0.00000 1.99013 A6 1.92008 -0.00000 0.00008 -0.00003 0.00004 1.92012 A7 1.89022 0.00001 -0.00003 0.00002 -0.00001 1.89021 A8 1.92892 0.00001 -0.00026 0.00027 0.00002 1.92894 A9 1.97239 -0.00004 0.00034 -0.00038 -0.00003 1.97236 A10 2.11655 0.00002 0.00001 0.00011 0.00011 2.11666 A11 2.19389 0.00002 -0.00034 0.00026 -0.00007 2.19382 A12 1.71975 0.00003 -0.00000 0.00014 0.00014 1.71989 A13 1.92359 0.00000 0.00034 -0.00013 0.00021 1.92380 A14 1.99787 -0.00001 -0.00039 0.00012 -0.00027 1.99760 A15 1.93376 -0.00001 0.00004 -0.00009 -0.00004 1.93372 A16 1.98556 -0.00001 0.00034 -0.00019 0.00014 1.98570 A17 1.89832 0.00000 -0.00028 0.00014 -0.00014 1.89818 A18 2.09597 -0.00001 -0.00015 0.00003 -0.00013 2.09584 A19 2.11548 0.00000 0.00009 -0.00001 0.00008 2.11556 A20 2.07114 0.00001 0.00006 -0.00001 0.00005 2.07119 A21 2.10953 -0.00000 -0.00001 -0.00001 -0.00002 2.10950 A22 2.08682 0.00000 0.00000 -0.00000 0.00000 2.08683 A23 2.08683 0.00000 0.00001 0.00001 0.00002 2.08686 A24 2.09470 0.00000 -0.00000 0.00001 0.00000 2.09470 A25 2.09108 0.00000 -0.00003 0.00004 0.00001 2.09109 A26 2.09741 -0.00000 0.00004 -0.00004 -0.00001 2.09740 A27 2.08692 -0.00000 -0.00003 0.00002 -0.00001 2.08691 A28 2.09824 -0.00000 0.00004 -0.00004 -0.00000 2.09824 A29 2.09802 0.00000 -0.00001 0.00002 0.00001 2.09803 A30 2.09998 -0.00000 0.00004 -0.00003 0.00001 2.09999 A31 2.09492 0.00000 0.00002 0.00001 0.00003 2.09495 A32 2.08829 -0.00000 -0.00006 0.00002 -0.00004 2.08824 A33 2.10410 -0.00000 -0.00005 0.00002 -0.00003 2.10408 A34 2.09016 0.00000 0.00010 -0.00004 0.00006 2.09022 A35 2.08892 -0.00000 -0.00005 0.00002 -0.00003 2.08889 A36 2.10542 0.00001 0.00007 0.00000 0.00007 2.10549 A37 2.10710 0.00002 0.00016 -0.00004 0.00012 2.10722 A38 2.07062 -0.00003 -0.00023 0.00004 -0.00019 2.07043 A39 2.10294 0.00001 0.00017 -0.00005 0.00012 2.10306 A40 2.07781 -0.00000 0.00006 -0.00005 0.00001 2.07782 A41 2.10243 -0.00001 -0.00023 0.00010 -0.00013 2.10230 A42 2.10164 0.00001 -0.00002 0.00002 0.00000 2.10165 A43 2.08770 -0.00001 -0.00009 -0.00001 -0.00010 2.08760 A44 2.09384 0.00001 0.00011 -0.00001 0.00010 2.09393 A45 2.08699 -0.00000 -0.00008 0.00002 -0.00006 2.08693 A46 2.09773 0.00000 0.00006 -0.00000 0.00005 2.09778 A47 2.09847 -0.00000 0.00002 -0.00001 0.00001 2.09847 A48 2.09793 0.00001 0.00003 0.00001 0.00004 2.09797 A49 2.09728 0.00000 0.00007 -0.00003 0.00005 2.09733 A50 2.08797 -0.00001 -0.00010 0.00002 -0.00009 2.08789 A51 2.10625 0.00001 0.00012 -0.00004 0.00009 2.10633 A52 2.09649 -0.00000 0.00007 -0.00005 0.00002 2.09652 A53 2.08037 -0.00001 -0.00019 0.00009 -0.00011 2.08027 D1 -0.36018 0.00001 0.00005 0.00004 0.00009 -0.36009 D2 1.72034 -0.00000 0.00062 -0.00038 0.00025 1.72058 D3 -2.48855 -0.00000 0.00047 -0.00029 0.00019 -2.48837 D4 0.34615 -0.00000 -0.00020 0.00013 -0.00007 0.34608 D5 2.37014 0.00000 -0.00003 0.00005 0.00002 2.37016 D6 -1.76682 0.00000 -0.00042 0.00022 -0.00020 -1.76702 D7 -1.69291 -0.00000 -0.00037 0.00037 -0.00000 -1.69291 D8 0.33108 0.00001 -0.00021 0.00029 0.00008 0.33117 D9 2.47732 0.00000 -0.00059 0.00046 -0.00014 2.47718 D10 2.40198 -0.00000 -0.00075 0.00051 -0.00024 2.40175 D11 -1.85721 0.00001 -0.00059 0.00044 -0.00015 -1.85736 D12 0.28902 0.00000 -0.00097 0.00061 -0.00037 0.28866 D13 0.21073 -0.00001 0.00013 -0.00017 -0.00004 0.21069 D14 0.03806 -0.00000 -0.00028 0.00026 -0.00002 0.03803 D15 -3.13058 -0.00000 0.00021 0.00001 0.00022 -3.13036 D16 -0.24666 0.00001 0.00027 -0.00022 0.00005 -0.24661 D17 -2.26276 -0.00001 -0.00013 -0.00011 -0.00024 -2.26300 D18 1.87536 -0.00000 -0.00004 -0.00008 -0.00013 1.87523 D19 2.92340 0.00000 -0.00026 0.00005 -0.00021 2.92319 D20 0.90730 -0.00001 -0.00066 0.00015 -0.00051 0.90680 D21 -1.23777 -0.00000 -0.00057 0.00019 -0.00039 -1.23816 D22 0.02498 0.00003 0.00078 0.00084 0.00162 0.02660 D23 -3.12624 0.00003 0.00086 0.00085 0.00170 -3.12454 D24 3.13591 0.00003 0.00136 0.00054 0.00190 3.13781 D25 -0.01531 0.00003 0.00143 0.00055 0.00198 -0.01333 D26 -1.89853 0.00001 0.00116 0.00016 0.00132 -1.89721 D27 1.20556 0.00001 0.00095 0.00021 0.00116 1.20672 D28 2.42564 -0.00001 0.00120 0.00003 0.00123 2.42688 D29 -0.75345 -0.00001 0.00099 0.00008 0.00107 -0.75238 D30 0.26128 0.00000 0.00112 0.00018 0.00130 0.26258 D31 -2.91781 0.00000 0.00090 0.00023 0.00114 -2.91667 D32 3.10418 -0.00000 -0.00047 0.00015 -0.00032 3.10386 D33 -0.03631 -0.00000 -0.00070 0.00022 -0.00048 -0.03679 D34 -0.00086 -0.00000 -0.00026 0.00010 -0.00016 -0.00102 D35 -3.14135 -0.00000 -0.00049 0.00017 -0.00032 3.14152 D36 -3.10261 -0.00000 0.00034 -0.00011 0.00023 -3.10238 D37 0.04220 0.00000 0.00010 0.00005 0.00015 0.04235 D38 0.00200 0.00000 0.00012 -0.00006 0.00006 0.00207 D39 -3.13638 0.00000 -0.00012 0.00010 -0.00002 -3.13639 D40 -0.00016 0.00000 0.00019 -0.00007 0.00012 -0.00003 D41 3.13979 0.00000 0.00020 -0.00005 0.00015 3.13994 D42 3.14033 0.00000 0.00042 -0.00014 0.00028 3.14061 D43 -0.00290 0.00000 0.00043 -0.00012 0.00031 -0.00259 D44 0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00007 D45 3.13904 0.00000 0.00008 -0.00002 0.00006 3.13910 D46 -3.13989 -0.00000 0.00002 -0.00003 -0.00001 -3.13990 D47 -0.00090 -0.00000 0.00008 -0.00004 0.00003 -0.00087 D48 0.00109 -0.00000 -0.00016 0.00005 -0.00011 0.00098 D49 3.13908 -0.00000 -0.00026 0.00001 -0.00024 3.13883 D50 -3.13790 -0.00000 -0.00022 0.00006 -0.00016 -3.13806 D51 0.00009 -0.00000 -0.00031 0.00003 -0.00029 -0.00020 D52 -0.00214 0.00000 0.00009 -0.00002 0.00007 -0.00207 D53 3.13624 -0.00000 0.00033 -0.00017 0.00015 3.13639 D54 -3.14014 0.00000 0.00018 0.00002 0.00020 -3.13994 D55 -0.00176 0.00000 0.00042 -0.00014 0.00028 -0.00148 D56 3.13329 0.00000 0.00022 -0.00005 0.00017 3.13346 D57 -0.00541 0.00000 0.00028 -0.00003 0.00025 -0.00516 D58 0.00112 0.00000 0.00015 -0.00006 0.00009 0.00122 D59 -3.13757 0.00000 0.00020 -0.00003 0.00017 -3.13740 D60 -3.13258 -0.00000 -0.00019 0.00003 -0.00016 -3.13274 D61 0.02160 -0.00000 -0.00026 0.00009 -0.00018 0.02143 D62 -0.00043 -0.00000 -0.00011 0.00004 -0.00008 -0.00051 D63 -3.12943 -0.00000 -0.00019 0.00009 -0.00009 -3.12952 D64 -0.00129 0.00000 -0.00006 0.00003 -0.00003 -0.00132 D65 -3.14137 0.00000 -0.00002 0.00004 0.00001 -3.14135 D66 3.13736 -0.00000 -0.00012 0.00001 -0.00010 3.13726 D67 -0.00272 -0.00000 -0.00007 0.00001 -0.00006 -0.00278 D68 0.00074 -0.00000 -0.00006 0.00001 -0.00005 0.00069 D69 -3.14079 -0.00000 -0.00000 -0.00004 -0.00004 -3.14084 D70 3.14081 -0.00000 -0.00010 0.00000 -0.00009 3.14072 D71 -0.00072 -0.00000 -0.00005 -0.00004 -0.00009 -0.00081 D72 -0.00004 0.00000 0.00009 -0.00002 0.00006 0.00002 D73 3.13887 0.00000 0.00012 -0.00006 0.00006 3.13894 D74 3.14149 0.00000 0.00004 0.00002 0.00006 3.14155 D75 -0.00278 0.00000 0.00007 -0.00001 0.00006 -0.00272 D76 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D77 3.12901 0.00000 0.00007 -0.00005 0.00002 3.12903 D78 -3.13903 0.00000 -0.00004 0.00004 -0.00000 -3.13903 D79 -0.00992 0.00000 0.00004 -0.00002 0.00002 -0.00990 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006795 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-1.978775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027913 -0.049139 0.016928 2 8 0 0.065474 -0.137994 1.461400 3 7 0 1.400319 -0.149061 1.864884 4 6 0 2.167282 0.170721 0.889095 5 6 0 1.400462 0.513854 -0.384375 6 1 0 1.799588 -0.037390 -1.237312 7 6 0 1.399178 1.996710 -0.718051 8 6 0 1.559569 2.416537 -2.039180 9 6 0 1.516332 3.767526 -2.369088 10 6 0 1.311126 4.719557 -1.376875 11 6 0 1.150058 4.311379 -0.056166 12 6 0 1.194829 2.961170 0.271506 13 1 0 1.072960 2.655075 1.304173 14 1 0 0.992256 5.047198 0.723458 15 1 0 1.279176 5.772531 -1.629739 16 1 0 1.644487 4.074604 -3.400392 17 1 0 1.719245 1.679566 -2.819597 18 6 0 3.626410 0.219540 1.050371 19 6 0 4.222131 -0.115646 2.276294 20 6 0 5.599127 -0.077874 2.422368 21 6 0 6.412743 0.292471 1.352044 22 6 0 5.833953 0.625428 0.134213 23 6 0 4.451570 0.589678 -0.016678 24 1 0 4.017393 0.863620 -0.969254 25 1 0 6.456760 0.916923 -0.703027 26 1 0 7.489367 0.320113 1.470076 27 1 0 6.043842 -0.339705 3.375158 28 1 0 3.590547 -0.406752 3.105133 29 1 0 -0.125377 -1.056703 -0.380635 30 1 0 -0.809865 0.590003 -0.254945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447689 0.000000 3 N 2.304001 1.394537 0.000000 4 C 2.320757 2.200098 1.281661 0.000000 5 C 1.536847 2.369384 2.344913 1.525607 0.000000 6 H 2.170735 3.209411 3.129777 2.167975 1.091180 7 C 2.570225 3.329524 3.357958 2.550908 1.519934 8 C 3.557121 4.583885 4.674330 3.740026 2.526637 9 C 4.740823 5.659568 5.768850 4.896580 3.812990 10 C 5.131256 5.762227 5.849820 5.153594 4.322149 11 C 4.503184 4.824546 4.862981 4.367299 3.819897 12 C 3.238590 3.506580 3.500659 3.018887 2.542010 13 H 3.172050 2.973379 2.878323 2.746242 2.746503 14 H 5.234673 5.318806 5.335774 5.018780 4.684563 15 H 6.178108 6.779566 6.876941 6.205927 5.405490 16 H 5.594341 6.623917 6.754413 5.823514 4.672777 17 H 3.727587 4.936134 5.038844 4.028864 2.718605 18 C 3.753582 3.602366 2.398912 1.468826 2.664575 19 C 4.764517 4.235841 2.851841 2.495743 3.929026 20 C 6.068393 5.616795 4.236253 3.767000 5.084951 21 C 6.531867 6.362789 5.057900 4.272363 5.309155 22 C 5.846272 5.968214 4.822049 3.771085 4.465112 23 C 4.469671 4.685303 3.660075 2.492774 3.074119 24 H 4.209708 4.746470 3.988350 2.712284 2.704210 25 H 6.540771 6.829796 5.770449 4.635870 5.082337 26 H 7.610603 7.438018 6.119845 5.355786 6.367989 27 H 6.895908 6.280449 4.886674 4.633440 6.035199 28 H 4.728346 3.898747 2.530163 2.696291 4.221451 29 H 1.093956 2.067255 2.862502 2.893972 2.189715 30 H 1.088250 2.059620 3.150365 3.216834 2.215422 6 7 8 9 10 6 H 0.000000 7 C 2.137176 0.000000 8 C 2.592751 1.395480 0.000000 9 C 3.979766 2.423931 1.391359 0.000000 10 C 4.783996 2.802802 2.409206 1.390308 0.000000 11 C 4.552887 2.420298 2.773170 2.404067 1.391699 12 C 3.410810 1.396840 2.401860 2.779624 2.413009 13 H 3.773129 2.151569 3.386989 3.863543 3.392171 14 H 5.509033 3.398384 3.856733 3.387632 2.149518 15 H 5.846367 3.886181 3.392486 2.150099 1.083381 16 H 4.648813 3.401878 2.146927 1.083655 2.149817 17 H 2.336240 2.149307 1.085207 2.145626 3.389624 18 C 2.938841 3.353537 4.317864 5.360348 5.612683 19 C 4.268520 4.625712 5.667848 6.631738 6.723004 20 C 5.275546 5.639654 6.515023 7.376609 7.472385 21 C 5.300450 5.685557 6.290100 7.063828 7.285094 22 C 4.312367 4.719534 5.118795 5.897554 6.285002 23 C 2.985996 3.433476 3.973864 4.924243 5.363620 24 H 2.408803 2.863922 3.097933 4.080136 4.728455 25 H 4.783871 5.171586 5.293073 5.942181 6.433633 26 H 6.311207 6.685004 7.202247 7.893097 8.101290 27 H 6.275346 6.617106 7.551200 8.388328 8.400985 28 H 4.711772 5.019508 6.209653 7.189858 7.180752 29 H 2.340596 3.429497 4.201573 5.470132 6.035000 30 H 2.857956 2.659541 3.483380 4.469614 4.776039 11 12 13 14 15 11 C 0.000000 12 C 1.390121 0.000000 13 H 2.144716 1.083949 0.000000 14 H 1.083580 2.144018 2.462924 0.000000 15 H 2.151225 3.394937 4.285894 2.479106 0.000000 16 H 3.388860 3.863258 4.947184 4.286897 2.480246 17 H 3.858363 3.387099 4.286581 4.941933 4.285066 18 C 4.909163 3.746431 3.537846 5.509258 6.597591 19 C 5.871674 4.759257 4.305717 6.284772 7.654326 20 C 6.723309 5.767134 5.404217 7.097600 8.325190 21 C 6.769825 5.959542 5.839305 7.237696 8.079332 22 C 5.963334 5.195768 5.306160 6.583411 7.095787 23 C 4.975198 4.038983 4.174389 5.690707 6.287131 24 H 4.576285 3.729084 4.128858 5.433145 5.659636 25 H 6.332601 5.728575 6.002943 6.996773 7.158428 26 H 7.645028 6.930581 6.830069 8.069400 8.826334 27 H 7.573354 6.636366 6.161766 7.846577 9.225533 28 H 6.181469 5.011168 4.353905 6.493772 8.120652 29 H 5.527053 4.279198 4.248752 6.302836 7.083183 30 H 4.210635 3.149346 3.200063 4.906272 5.754368 16 17 18 19 20 16 H 0.000000 17 H 2.465587 0.000000 18 C 6.212795 4.554734 0.000000 19 C 7.511805 5.954438 1.403610 0.000000 20 C 8.172318 6.754278 2.421248 1.385237 0.000000 21 C 7.721816 6.430828 2.803565 2.412380 1.394532 22 C 6.476255 5.173686 2.424321 2.781307 2.405292 23 C 5.610164 4.063226 1.398744 2.409948 2.776951 24 H 4.674562 3.061213 2.155596 3.396243 3.858937 25 H 6.356469 5.244572 3.401709 3.864727 3.390169 26 H 8.484119 7.317357 3.886991 3.393332 2.153662 27 H 9.205896 7.820140 3.400201 2.139237 1.083576 28 H 8.135819 6.554153 2.148389 1.081950 2.146793 29 H 6.211414 4.103454 4.213370 5.181283 6.448634 30 H 5.297181 3.763108 4.639141 5.676803 6.977767 21 22 23 24 25 21 C 0.000000 22 C 1.388874 0.000000 23 C 2.409965 1.391053 0.000000 24 H 3.384130 2.138753 1.082106 0.000000 25 H 2.148300 1.083434 2.144516 2.454430 0.000000 26 H 1.083427 2.148986 3.392832 4.277888 2.478878 27 H 2.151447 3.388105 3.860523 4.942510 4.287331 28 H 3.395147 3.863241 3.388206 4.289134 4.946652 29 H 6.897062 6.213554 4.877652 4.603984 6.879220 30 H 7.405201 6.655299 5.266827 4.887487 7.287762 26 27 28 29 30 26 H 0.000000 27 H 2.480774 0.000000 28 H 4.289818 2.469021 0.000000 29 H 7.956449 7.258053 5.136255 0.000000 30 H 8.480907 7.811229 5.625590 1.787725 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.151041 2.450224 -0.841596 2 8 0 0.419447 3.033589 0.263057 3 7 0 -0.714178 2.255810 0.496904 4 6 0 -0.639801 1.148914 -0.144896 5 6 0 0.667438 0.993340 -0.915868 6 1 0 0.474719 0.712212 -1.952450 7 6 0 1.622613 -0.018623 -0.304499 8 6 0 2.337219 -0.891190 -1.126282 9 6 0 3.248988 -1.793527 -0.587445 10 6 0 3.458110 -1.834249 0.786442 11 6 0 2.750477 -0.968314 1.614838 12 6 0 1.839062 -0.068384 1.074572 13 1 0 1.289952 0.598038 1.729786 14 1 0 2.905742 -0.995438 2.686893 15 1 0 4.165572 -2.537126 1.209736 16 1 0 3.793565 -2.464436 -1.241376 17 1 0 2.180367 -0.865005 -2.199774 18 6 0 -1.718767 0.154542 -0.077774 19 6 0 -2.879064 0.407526 0.670444 20 6 0 -3.899002 -0.528286 0.723950 21 6 0 -3.787265 -1.734625 0.033312 22 6 0 -2.643830 -1.995082 -0.710791 23 6 0 -1.616796 -1.058540 -0.766628 24 1 0 -0.728221 -1.283380 -1.341811 25 1 0 -2.545812 -2.930194 -1.249108 26 1 0 -4.587480 -2.463702 0.077094 27 1 0 -4.788574 -0.318005 1.305826 28 1 0 -2.966843 1.345348 1.202797 29 1 0 0.894985 3.005724 -1.748567 30 1 0 2.213146 2.554207 -0.628501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6985908 0.3594284 0.2772579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8742225639 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.85D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000037 0.000059 -0.000100 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546449031 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002259 0.000037328 0.000030959 2 8 0.000052111 -0.000000908 0.000010029 3 7 -0.000093216 0.000020830 0.000042570 4 6 0.000070393 0.000012470 -0.000030257 5 6 -0.000062097 -0.000034639 -0.000021547 6 1 0.000001578 -0.000013188 -0.000015764 7 6 0.000004856 -0.000003213 0.000011481 8 6 0.000006247 0.000005440 0.000000904 9 6 0.000004530 -0.000008409 -0.000001307 10 6 -0.000002457 -0.000007170 0.000018054 11 6 0.000001887 0.000010938 -0.000015300 12 6 -0.000007408 -0.000005307 -0.000001006 13 1 0.000001668 -0.000004573 0.000010995 14 1 -0.000002425 0.000010066 0.000010912 15 1 0.000001003 0.000014033 -0.000006957 16 1 0.000001573 0.000007722 -0.000012563 17 1 -0.000005210 -0.000009764 -0.000009399 18 6 0.000000076 -0.000005494 0.000008311 19 6 0.000033786 -0.000029581 0.000026289 20 6 -0.000016231 0.000006816 -0.000016909 21 6 0.000000231 -0.000004253 0.000008420 22 6 -0.000027919 -0.000003314 0.000002593 23 6 0.000037872 0.000029599 -0.000016123 24 1 -0.000010964 0.000002881 -0.000008560 25 1 0.000010246 0.000004423 -0.000012422 26 1 0.000012234 0.000001973 0.000000483 27 1 0.000004916 -0.000005918 0.000014624 28 1 -0.000013213 -0.000003742 0.000007450 29 1 0.000010615 -0.000023205 -0.000020760 30 1 -0.000012422 -0.000001843 -0.000015202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093216 RMS 0.000021019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062410 RMS 0.000012233 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.28D-07 DEPred=-1.98D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.99D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00425 0.00973 0.01670 0.01858 Eigenvalues --- 0.01977 0.02729 0.02774 0.02793 0.02796 Eigenvalues --- 0.02807 0.02817 0.02825 0.02835 0.02839 Eigenvalues --- 0.02841 0.02847 0.02849 0.02849 0.02852 Eigenvalues --- 0.02858 0.02866 0.02955 0.04315 0.04984 Eigenvalues --- 0.05688 0.05900 0.06673 0.10411 0.11342 Eigenvalues --- 0.12675 0.15944 0.15964 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16147 0.21942 0.21994 0.22004 0.22014 Eigenvalues --- 0.22656 0.23327 0.23515 0.24942 0.25038 Eigenvalues --- 0.25295 0.25732 0.29663 0.29976 0.30681 Eigenvalues --- 0.31641 0.31870 0.32325 0.32434 0.33052 Eigenvalues --- 0.33082 0.33108 0.33176 0.33233 0.33288 Eigenvalues --- 0.33316 0.33333 0.33494 0.34501 0.38383 Eigenvalues --- 0.48673 0.50046 0.50170 0.50533 0.51771 Eigenvalues --- 0.55444 0.55605 0.56192 0.56409 0.56499 Eigenvalues --- 0.56610 0.56831 0.61256 0.74778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.34654779D-07. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 2.77894 -2.00000 0.09170 0.12935 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00216597 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73574 0.00001 0.00013 -0.00002 0.00011 2.73585 R2 2.90422 -0.00001 -0.00014 -0.00002 -0.00015 2.90407 R3 2.06728 0.00003 0.00003 0.00000 0.00003 2.06731 R4 2.05649 0.00001 -0.00001 0.00002 0.00002 2.05651 R5 2.63529 -0.00004 -0.00001 -0.00010 -0.00011 2.63518 R6 2.42199 0.00006 0.00014 -0.00002 0.00012 2.42211 R7 2.88298 0.00004 -0.00006 0.00011 0.00005 2.88303 R8 2.77568 0.00003 -0.00045 0.00020 -0.00025 2.77543 R9 2.06203 0.00002 0.00002 -0.00000 0.00002 2.06205 R10 2.87226 0.00001 0.00030 -0.00013 0.00016 2.87242 R11 2.63707 0.00001 0.00018 -0.00006 0.00012 2.63720 R12 2.63965 0.00001 -0.00005 -0.00000 -0.00006 2.63959 R13 2.62929 0.00001 0.00004 -0.00004 -0.00000 2.62928 R14 2.05074 0.00001 0.00001 0.00000 0.00001 2.05075 R15 2.62730 0.00001 0.00020 -0.00007 0.00013 2.62743 R16 2.04781 0.00001 0.00002 -0.00001 0.00002 2.04783 R17 2.62993 -0.00000 0.00001 -0.00004 -0.00003 2.62990 R18 2.04729 0.00002 0.00001 0.00000 0.00002 2.04731 R19 2.62695 0.00002 0.00024 -0.00009 0.00015 2.62710 R20 2.04767 0.00002 0.00002 -0.00001 0.00002 2.04769 R21 2.04837 0.00001 0.00001 -0.00000 0.00000 2.04837 R22 2.65244 0.00003 0.00024 -0.00010 0.00014 2.65258 R23 2.64324 0.00003 0.00030 -0.00012 0.00018 2.64343 R24 2.61772 -0.00001 0.00010 -0.00006 0.00004 2.61776 R25 2.04459 0.00001 0.00003 -0.00001 0.00002 2.04461 R26 2.63528 0.00001 0.00006 -0.00004 0.00002 2.63531 R27 2.04766 0.00002 0.00002 0.00000 0.00002 2.04768 R28 2.62459 0.00002 0.00016 -0.00007 0.00009 2.62468 R29 2.04738 0.00001 0.00001 -0.00000 0.00001 2.04739 R30 2.62871 -0.00001 0.00002 -0.00003 -0.00001 2.62870 R31 2.04739 0.00002 0.00002 0.00000 0.00002 2.04741 R32 2.04488 0.00001 0.00003 -0.00001 0.00002 2.04490 A1 1.83367 -0.00000 -0.00009 -0.00006 -0.00015 1.83352 A2 1.88569 0.00001 -0.00014 0.00015 0.00001 1.88570 A3 1.88104 0.00000 -0.00006 0.00014 0.00008 1.88112 A4 1.94728 -0.00002 0.00012 -0.00017 -0.00006 1.94722 A5 1.99013 0.00001 0.00011 -0.00002 0.00010 1.99023 A6 1.92012 0.00000 0.00004 -0.00002 0.00002 1.92014 A7 1.89021 0.00002 -0.00006 0.00013 0.00007 1.89028 A8 1.92894 0.00001 0.00010 -0.00013 -0.00003 1.92891 A9 1.97236 -0.00004 -0.00021 0.00008 -0.00014 1.97222 A10 2.11666 -0.00000 0.00018 -0.00013 0.00005 2.11671 A11 2.19382 0.00004 0.00004 0.00005 0.00009 2.19391 A12 1.71989 0.00001 0.00016 -0.00009 0.00007 1.71996 A13 1.92380 -0.00001 0.00029 -0.00015 0.00014 1.92394 A14 1.99760 0.00000 -0.00023 0.00003 -0.00020 1.99740 A15 1.93372 0.00000 0.00001 0.00000 0.00001 1.93373 A16 1.98570 -0.00002 -0.00004 0.00009 0.00005 1.98575 A17 1.89818 0.00001 -0.00015 0.00009 -0.00006 1.89812 A18 2.09584 0.00001 -0.00010 -0.00001 -0.00011 2.09573 A19 2.11556 -0.00000 0.00004 0.00003 0.00007 2.11563 A20 2.07119 -0.00000 0.00006 -0.00002 0.00004 2.07123 A21 2.10950 -0.00000 -0.00003 0.00001 -0.00003 2.10948 A22 2.08683 -0.00000 0.00000 -0.00001 -0.00001 2.08682 A23 2.08686 0.00000 0.00003 0.00000 0.00003 2.08689 A24 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09470 A25 2.09109 0.00000 0.00003 0.00001 0.00003 2.09112 A26 2.09740 -0.00000 -0.00003 -0.00000 -0.00004 2.09736 A27 2.08691 0.00000 -0.00001 0.00001 0.00000 2.08692 A28 2.09824 -0.00000 -0.00002 -0.00001 -0.00003 2.09821 A29 2.09803 0.00000 0.00003 0.00000 0.00003 2.09806 A30 2.09999 -0.00000 0.00001 -0.00001 -0.00000 2.09999 A31 2.09495 0.00000 0.00005 -0.00001 0.00004 2.09499 A32 2.08824 0.00000 -0.00006 0.00002 -0.00004 2.08820 A33 2.10408 0.00000 -0.00003 0.00001 -0.00002 2.10406 A34 2.09022 -0.00000 0.00006 -0.00002 0.00004 2.09026 A35 2.08889 0.00000 -0.00003 0.00001 -0.00002 2.08886 A36 2.10549 -0.00000 0.00010 -0.00007 0.00004 2.10553 A37 2.10722 0.00000 0.00017 -0.00008 0.00010 2.10732 A38 2.07043 0.00000 -0.00027 0.00014 -0.00013 2.07030 A39 2.10306 -0.00001 0.00016 -0.00009 0.00007 2.10313 A40 2.07782 -0.00000 -0.00001 -0.00002 -0.00003 2.07779 A41 2.10230 0.00001 -0.00015 0.00011 -0.00004 2.10226 A42 2.10165 0.00000 0.00002 -0.00000 0.00002 2.10167 A43 2.08760 -0.00000 -0.00017 0.00007 -0.00010 2.08751 A44 2.09393 0.00000 0.00015 -0.00007 0.00008 2.09401 A45 2.08693 0.00000 -0.00008 0.00004 -0.00004 2.08689 A46 2.09778 -0.00000 0.00008 -0.00003 0.00005 2.09783 A47 2.09847 -0.00000 -0.00000 -0.00001 -0.00001 2.09846 A48 2.09797 0.00000 0.00007 -0.00002 0.00004 2.09801 A49 2.09733 -0.00000 0.00006 -0.00004 0.00002 2.09735 A50 2.08789 -0.00000 -0.00013 0.00006 -0.00006 2.08782 A51 2.10633 -0.00001 0.00011 -0.00007 0.00004 2.10637 A52 2.09652 -0.00000 0.00000 -0.00003 -0.00003 2.09649 A53 2.08027 0.00001 -0.00011 0.00010 -0.00002 2.08025 D1 -0.36009 0.00000 -0.00015 -0.00013 -0.00028 -0.36037 D2 1.72058 -0.00001 -0.00013 -0.00028 -0.00042 1.72016 D3 -2.48837 -0.00000 -0.00020 -0.00015 -0.00035 -2.48872 D4 0.34608 -0.00000 0.00028 0.00013 0.00041 0.34649 D5 2.37016 0.00000 0.00047 0.00004 0.00051 2.37067 D6 -1.76702 0.00001 0.00033 0.00007 0.00040 -1.76661 D7 -1.69291 -0.00001 0.00045 0.00008 0.00052 -1.69239 D8 0.33117 -0.00000 0.00063 -0.00001 0.00062 0.33179 D9 2.47718 0.00000 0.00050 0.00001 0.00051 2.47769 D10 2.40175 0.00000 0.00021 0.00026 0.00047 2.40222 D11 -1.85736 0.00001 0.00040 0.00017 0.00057 -1.85679 D12 0.28866 0.00001 0.00026 0.00019 0.00045 0.28911 D13 0.21069 -0.00001 -0.00003 -0.00000 -0.00003 0.21066 D14 0.03803 0.00001 0.00021 0.00013 0.00034 0.03837 D15 -3.13036 0.00001 0.00033 0.00014 0.00047 -3.12989 D16 -0.24661 -0.00000 -0.00031 -0.00018 -0.00049 -0.24711 D17 -2.26300 0.00000 -0.00072 0.00002 -0.00069 -2.26369 D18 1.87523 0.00000 -0.00050 -0.00016 -0.00066 1.87457 D19 2.92319 -0.00000 -0.00044 -0.00019 -0.00063 2.92256 D20 0.90680 0.00000 -0.00085 0.00002 -0.00083 0.90597 D21 -1.23816 0.00000 -0.00063 -0.00017 -0.00080 -1.23895 D22 0.02660 0.00003 0.00249 0.00069 0.00318 0.02978 D23 -3.12454 0.00003 0.00263 0.00060 0.00322 -3.12132 D24 3.13781 0.00003 0.00262 0.00070 0.00332 3.14113 D25 -0.01333 0.00003 0.00276 0.00061 0.00337 -0.00996 D26 -1.89721 0.00000 0.00067 0.00027 0.00095 -1.89627 D27 1.20672 0.00000 0.00061 0.00027 0.00087 1.20759 D28 2.42688 -0.00001 0.00065 0.00030 0.00095 2.42783 D29 -0.75238 -0.00000 0.00058 0.00030 0.00088 -0.75150 D30 0.26258 -0.00000 0.00078 0.00017 0.00095 0.26353 D31 -2.91667 0.00000 0.00071 0.00017 0.00087 -2.91580 D32 3.10386 0.00000 -0.00021 0.00009 -0.00012 3.10374 D33 -0.03679 0.00000 -0.00035 0.00012 -0.00022 -0.03701 D34 -0.00102 0.00000 -0.00015 0.00010 -0.00005 -0.00107 D35 3.14152 0.00000 -0.00028 0.00012 -0.00016 3.14136 D36 -3.10238 -0.00000 0.00011 -0.00003 0.00008 -3.10230 D37 0.04235 -0.00000 0.00008 0.00001 0.00010 0.04244 D38 0.00207 -0.00000 0.00004 -0.00004 0.00001 0.00207 D39 -3.13639 0.00000 0.00001 0.00001 0.00002 -3.13637 D40 -0.00003 -0.00000 0.00013 -0.00009 0.00004 0.00000 D41 3.13994 -0.00000 0.00020 -0.00011 0.00009 3.14003 D42 3.14061 -0.00000 0.00026 -0.00012 0.00014 3.14076 D43 -0.00259 -0.00000 0.00033 -0.00014 0.00019 -0.00240 D44 0.00007 -0.00000 0.00000 0.00002 0.00002 0.00009 D45 3.13910 0.00000 0.00008 -0.00003 0.00005 3.13916 D46 -3.13990 -0.00000 -0.00007 0.00004 -0.00003 -3.13994 D47 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00086 D48 0.00098 0.00000 -0.00010 0.00004 -0.00006 0.00091 D49 3.13883 0.00000 -0.00033 0.00014 -0.00019 3.13865 D50 -3.13806 0.00000 -0.00018 0.00008 -0.00010 -3.13816 D51 -0.00020 -0.00000 -0.00041 0.00018 -0.00023 -0.00043 D52 -0.00207 -0.00000 0.00008 -0.00003 0.00005 -0.00202 D53 3.13639 -0.00000 0.00011 -0.00008 0.00003 3.13643 D54 -3.13994 0.00000 0.00031 -0.00013 0.00018 -3.13976 D55 -0.00148 -0.00000 0.00034 -0.00017 0.00016 -0.00132 D56 3.13346 0.00000 0.00025 -0.00007 0.00018 3.13364 D57 -0.00516 0.00000 0.00036 -0.00011 0.00025 -0.00491 D58 0.00122 0.00000 0.00011 0.00002 0.00013 0.00135 D59 -3.13740 0.00000 0.00022 -0.00002 0.00021 -3.13720 D60 -3.13274 -0.00000 -0.00024 0.00007 -0.00017 -3.13292 D61 0.02143 0.00000 -0.00027 0.00015 -0.00012 0.02131 D62 -0.00051 -0.00000 -0.00010 -0.00003 -0.00013 -0.00064 D63 -3.12952 0.00000 -0.00013 0.00006 -0.00007 -3.12960 D64 -0.00132 0.00000 -0.00002 -0.00002 -0.00004 -0.00136 D65 -3.14135 0.00000 0.00004 0.00000 0.00004 -3.14131 D66 3.13726 -0.00000 -0.00013 0.00002 -0.00012 3.13714 D67 -0.00278 0.00000 -0.00008 0.00004 -0.00003 -0.00281 D68 0.00069 -0.00000 -0.00008 0.00003 -0.00006 0.00063 D69 -3.14084 -0.00000 -0.00011 0.00007 -0.00004 -3.14088 D70 3.14072 -0.00000 -0.00014 0.00000 -0.00014 3.14058 D71 -0.00081 -0.00000 -0.00017 0.00004 -0.00013 -0.00094 D72 0.00002 0.00000 0.00009 -0.00003 0.00006 0.00008 D73 3.13894 -0.00000 0.00008 -0.00002 0.00005 3.13899 D74 3.14155 0.00000 0.00012 -0.00007 0.00005 -3.14159 D75 -0.00272 0.00000 0.00011 -0.00007 0.00004 -0.00268 D76 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D77 3.12903 -0.00000 0.00003 -0.00005 -0.00002 3.12901 D78 -3.13903 0.00000 0.00002 0.00002 0.00004 -3.13899 D79 -0.00990 -0.00000 0.00005 -0.00006 -0.00001 -0.00991 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011210 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-1.493045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028208 -0.048776 0.017370 2 8 0 0.065581 -0.136386 1.461981 3 7 0 1.400291 -0.147294 1.865710 4 6 0 2.167499 0.171515 0.889710 5 6 0 1.400726 0.514037 -0.383984 6 1 0 1.800056 -0.037425 -1.236702 7 6 0 1.399157 1.996840 -0.718287 8 6 0 1.558462 2.416001 -2.039827 9 6 0 1.514817 3.766817 -2.370382 10 6 0 1.310336 4.719379 -1.378435 11 6 0 1.150432 4.311869 -0.057393 12 6 0 1.195559 2.961750 0.270945 13 1 0 1.074564 2.656196 1.303877 14 1 0 0.993381 5.048059 0.722046 15 1 0 1.278028 5.772218 -1.631851 16 1 0 1.642032 4.073419 -3.401953 17 1 0 1.717691 1.678630 -2.819964 18 6 0 3.626518 0.219717 1.050944 19 6 0 4.222396 -0.118664 2.275997 20 6 0 5.599415 -0.081265 2.422130 21 6 0 6.413030 0.291829 1.352744 22 6 0 5.834159 0.627855 0.135739 23 6 0 4.451782 0.592504 -0.015231 24 1 0 4.017613 0.868867 -0.967121 25 1 0 6.456915 0.921462 -0.700815 26 1 0 7.489662 0.319220 1.470797 27 1 0 6.044071 -0.345637 3.374257 28 1 0 3.590869 -0.412012 3.104106 29 1 0 -0.124746 -1.056736 -0.379364 30 1 0 -0.809651 0.589953 -0.255258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447747 0.000000 3 N 2.304056 1.394477 0.000000 4 C 2.320790 2.200081 1.281726 0.000000 5 C 1.536766 2.369230 2.344884 1.525634 0.000000 6 H 2.170776 3.209530 3.129990 2.168017 1.091192 7 C 2.570066 3.329061 3.357730 2.551042 1.520021 8 C 3.556523 4.583233 4.674260 3.740432 2.526689 9 C 4.740265 5.658824 5.768696 4.896978 3.813052 10 C 5.131026 5.761582 5.849536 5.153861 4.322268 11 C 4.503354 4.824144 4.862601 4.367374 3.820057 12 C 3.238869 3.506260 3.500192 3.018766 2.542110 13 H 3.172828 2.973476 2.877726 2.745848 2.746653 14 H 5.235060 5.318532 5.335282 5.018700 4.684719 15 H 6.177860 6.778895 6.876663 6.206231 5.405617 16 H 5.593629 6.623104 6.754341 5.824032 4.672854 17 H 3.726761 4.935464 5.038877 4.029318 2.718591 18 C 3.753425 3.602227 2.398881 1.468693 2.664544 19 C 4.764188 4.235805 2.851917 2.495716 3.929075 20 C 6.068136 5.616783 4.236344 3.766996 5.085042 21 C 6.531859 6.362815 5.058015 4.272402 5.309312 22 C 5.846443 5.968205 4.822120 3.771089 4.465242 23 C 4.469933 4.685317 3.660169 2.492810 3.074260 24 H 4.210302 4.746539 3.988470 2.712388 2.704450 25 H 6.541056 6.829779 5.770505 4.635869 5.082462 26 H 7.610596 7.438054 6.119970 5.355829 6.368148 27 H 6.895464 6.280361 4.886691 4.633382 6.035235 28 H 4.727836 3.898744 2.530283 2.696301 4.221501 29 H 1.093973 2.067322 2.862373 2.893706 2.189616 30 H 1.088260 2.059735 3.150536 3.217058 2.215424 6 7 8 9 10 6 H 0.000000 7 C 2.137219 0.000000 8 C 2.592812 1.395544 0.000000 9 C 3.979805 2.423967 1.391358 0.000000 10 C 4.784046 2.802839 2.409265 1.390377 0.000000 11 C 4.552926 2.420331 2.773238 2.404117 1.391684 12 C 3.410786 1.396811 2.401917 2.779689 2.413066 13 H 3.773125 2.151571 3.387064 3.863610 3.392213 14 H 5.509044 3.398404 3.856811 3.387712 2.149538 15 H 5.846418 3.886226 3.392533 2.150147 1.083390 16 H 4.648905 3.401946 2.146953 1.083664 2.149864 17 H 2.336311 2.149365 1.085211 2.145648 3.389705 18 C 2.938607 3.354024 4.318956 5.361592 5.613692 19 C 4.267714 4.627285 5.669868 6.634515 6.726190 20 C 5.274856 5.641179 6.517261 7.379691 7.475739 21 C 5.300299 5.686401 6.291937 7.066095 7.286976 22 C 4.312792 4.719398 5.119779 5.898342 6.284764 23 C 2.986712 3.432923 3.974346 4.924303 5.362658 24 H 2.410726 2.861914 3.097054 4.078142 4.724931 25 H 4.784660 5.170846 5.293528 5.942039 6.431999 26 H 6.311051 6.685862 7.204173 7.895528 8.103308 27 H 6.274360 6.619013 7.553783 8.392097 8.405398 28 H 4.710620 5.021639 6.211955 7.193235 7.185066 29 H 2.340702 3.429501 4.201217 5.469825 6.034991 30 H 2.857867 2.659429 3.482398 4.468710 4.775776 11 12 13 14 15 11 C 0.000000 12 C 1.390203 0.000000 13 H 2.144776 1.083952 0.000000 14 H 1.083590 2.144074 2.462951 0.000000 15 H 2.151236 3.395020 4.285964 2.479165 0.000000 16 H 3.388895 3.863331 4.947260 4.286962 2.480258 17 H 3.858436 3.387142 4.286643 4.942015 4.285134 18 C 4.909696 3.746559 3.537354 5.509489 6.598716 19 C 5.874631 4.761399 4.307402 6.287792 7.657876 20 C 6.726151 5.769010 5.405410 7.100408 8.329010 21 C 6.770830 5.959930 5.838821 7.238238 8.081504 22 C 5.962093 5.194415 5.304003 6.581420 7.095574 23 C 4.973365 4.037104 4.171866 5.688241 6.286144 24 H 4.571936 3.725178 4.124744 5.428159 5.655974 25 H 6.329898 5.726164 5.999816 6.993106 7.156642 26 H 7.646074 6.930970 6.829554 8.069958 8.828704 27 H 7.577353 6.639083 6.163884 7.850837 9.230625 28 H 6.185940 5.014636 4.357351 6.498732 8.125467 29 H 5.527356 4.279525 4.249413 6.303320 7.083157 30 H 4.211144 3.150108 3.201645 4.907215 5.754067 16 17 18 19 20 16 H 0.000000 17 H 2.465654 0.000000 18 C 6.214297 4.555872 0.000000 19 C 7.514716 5.955890 1.403684 0.000000 20 C 8.175709 6.756076 2.421377 1.385257 0.000000 21 C 7.724635 6.432800 2.803736 2.412423 1.394545 22 C 6.477739 5.175482 2.424428 2.781327 2.405315 23 C 5.610824 4.064658 1.398842 2.410001 2.777005 24 H 4.673430 3.062415 2.155676 3.396317 3.858999 25 H 6.357206 5.246364 3.401801 3.864758 3.390214 26 H 8.487195 7.319445 3.887166 3.393394 2.153708 27 H 9.209941 7.821994 3.400290 2.139204 1.083585 28 H 8.139156 6.555470 2.148448 1.081963 2.146798 29 H 6.210961 4.102844 4.212731 5.179630 6.447165 30 H 5.295940 3.761701 4.639271 5.677225 6.978185 21 22 23 24 25 21 C 0.000000 22 C 1.388923 0.000000 23 C 2.410033 1.391046 0.000000 24 H 3.384194 2.138744 1.082115 0.000000 25 H 2.148364 1.083445 2.144481 2.454359 0.000000 26 H 1.083431 2.149029 3.392887 4.277929 2.478944 27 H 2.151513 3.388178 3.860586 4.942582 4.287446 28 H 3.395182 3.863273 3.388287 4.289249 4.946696 29 H 6.896474 6.213834 4.878237 4.605708 6.880034 30 H 7.405516 6.655413 5.266905 4.887435 7.287757 26 27 28 29 30 26 H 0.000000 27 H 2.480913 0.000000 28 H 4.289871 2.468924 0.000000 29 H 7.955851 7.256007 5.133813 0.000000 30 H 8.481224 7.811671 5.626174 1.787759 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.150262 2.450139 -0.841594 2 8 0 0.419081 3.033025 0.263662 3 7 0 -0.714310 2.255100 0.497811 4 6 0 -0.640144 1.148396 -0.144473 5 6 0 0.667000 0.993221 -0.915740 6 1 0 0.474162 0.711864 -1.952250 7 6 0 1.622797 -0.018355 -0.304487 8 6 0 2.338360 -0.889929 -1.126600 9 6 0 3.250765 -1.791758 -0.587994 10 6 0 3.459569 -1.833024 0.785995 11 6 0 2.750962 -0.968164 1.614656 12 6 0 1.838895 -0.068650 1.074591 13 1 0 1.289057 0.596952 1.730033 14 1 0 2.905812 -0.995810 2.686768 15 1 0 4.167576 -2.535494 1.209072 16 1 0 3.796152 -2.461840 -1.242111 17 1 0 2.181648 -0.863383 -2.200108 18 6 0 -1.719099 0.154186 -0.077680 19 6 0 -2.881028 0.408507 0.667685 20 6 0 -3.900976 -0.527330 0.721075 21 6 0 -3.787750 -1.735083 0.033129 22 6 0 -2.642783 -1.996874 -0.708236 23 6 0 -1.615736 -1.060349 -0.763959 24 1 0 -0.726016 -1.286281 -1.336957 25 1 0 -2.543566 -2.933049 -1.244506 26 1 0 -4.587933 -2.464206 0.076823 27 1 0 -4.791730 -0.315840 1.300719 28 1 0 -2.970060 1.347449 1.197879 29 1 0 0.893381 3.005673 -1.748330 30 1 0 2.212483 2.554463 -0.629196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6989277 0.3593128 0.2771748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8524819391 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.82D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000045 0.000050 -0.000117 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546449297 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012124 0.000008253 0.000060117 2 8 0.000001286 0.000003947 -0.000000854 3 7 -0.000041804 0.000016211 -0.000008992 4 6 -0.000035970 -0.000000787 -0.000010893 5 6 -0.000026904 0.000023819 -0.000049512 6 1 -0.000003827 -0.000014294 -0.000007360 7 6 0.000016328 -0.000029113 -0.000017773 8 6 0.000007815 0.000013159 0.000034345 9 6 -0.000006321 0.000010192 0.000026898 10 6 -0.000000435 -0.000034077 -0.000009118 11 6 0.000011764 -0.000034865 -0.000002357 12 6 -0.000010681 0.000048236 -0.000012542 13 1 0.000003104 -0.000005171 0.000006487 14 1 -0.000008807 0.000006485 0.000002751 15 1 0.000004416 0.000008856 -0.000003530 16 1 0.000004178 0.000003906 -0.000007083 17 1 -0.000010779 -0.000006679 -0.000007430 18 6 0.000145622 0.000012148 0.000019153 19 6 0.000009613 -0.000019456 -0.000007779 20 6 -0.000027548 0.000008098 -0.000024667 21 6 -0.000027325 0.000003585 -0.000010065 22 6 -0.000016329 -0.000009597 0.000025066 23 6 -0.000007983 0.000006043 0.000018760 24 1 -0.000011307 0.000003700 -0.000003059 25 1 0.000009701 0.000002108 -0.000003773 26 1 0.000007915 -0.000002270 0.000001366 27 1 0.000010211 -0.000001790 0.000005632 28 1 -0.000009195 0.000000963 0.000001755 29 1 0.000004367 -0.000017956 -0.000011655 30 1 -0.000003232 -0.000003652 -0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145622 RMS 0.000023084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085638 RMS 0.000012347 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.66D-07 DEPred=-1.49D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.40D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00611 0.01633 0.01854 Eigenvalues --- 0.02001 0.02726 0.02775 0.02791 0.02796 Eigenvalues --- 0.02805 0.02809 0.02825 0.02831 0.02839 Eigenvalues --- 0.02841 0.02846 0.02849 0.02849 0.02852 Eigenvalues --- 0.02858 0.02865 0.02945 0.04303 0.04914 Eigenvalues --- 0.05725 0.05869 0.06749 0.10456 0.11275 Eigenvalues --- 0.12351 0.15896 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16011 Eigenvalues --- 0.16210 0.21989 0.21999 0.22007 0.22016 Eigenvalues --- 0.22599 0.23448 0.24123 0.24893 0.25039 Eigenvalues --- 0.25703 0.26074 0.28884 0.29791 0.30781 Eigenvalues --- 0.31634 0.31875 0.32265 0.32595 0.33051 Eigenvalues --- 0.33081 0.33116 0.33167 0.33230 0.33300 Eigenvalues --- 0.33317 0.33333 0.33498 0.34138 0.36940 Eigenvalues --- 0.49889 0.50059 0.50188 0.50510 0.50907 Eigenvalues --- 0.55495 0.55657 0.56287 0.56422 0.56535 Eigenvalues --- 0.56715 0.56828 0.73212 0.82476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.31516557D-07. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 2.54278 -1.97050 0.42772 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00287804 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73585 -0.00002 0.00011 -0.00010 0.00001 2.73586 R2 2.90407 0.00001 -0.00021 0.00014 -0.00007 2.90400 R3 2.06731 0.00002 0.00007 -0.00000 0.00007 2.06737 R4 2.05651 0.00000 0.00003 -0.00003 0.00001 2.05652 R5 2.63518 -0.00002 -0.00019 0.00009 -0.00011 2.63507 R6 2.42211 0.00002 0.00017 -0.00004 0.00013 2.42224 R7 2.88303 0.00002 0.00014 -0.00006 0.00008 2.88311 R8 2.77543 0.00009 -0.00023 0.00017 -0.00007 2.77536 R9 2.06205 0.00001 0.00004 -0.00000 0.00004 2.06209 R10 2.87242 -0.00002 0.00017 -0.00009 0.00008 2.87251 R11 2.63720 -0.00003 0.00014 -0.00005 0.00008 2.63728 R12 2.63959 0.00001 -0.00005 0.00003 -0.00003 2.63956 R13 2.62928 -0.00001 -0.00000 -0.00001 -0.00001 2.62928 R14 2.05075 0.00001 0.00002 -0.00000 0.00002 2.05077 R15 2.62743 -0.00003 0.00015 -0.00007 0.00008 2.62751 R16 2.04783 0.00001 0.00003 -0.00000 0.00003 2.04785 R17 2.62990 -0.00001 -0.00004 0.00001 -0.00003 2.62987 R18 2.04731 0.00001 0.00003 -0.00000 0.00003 2.04734 R19 2.62710 -0.00003 0.00017 -0.00008 0.00009 2.62720 R20 2.04769 0.00001 0.00003 -0.00000 0.00003 2.04772 R21 2.04837 0.00001 0.00001 0.00000 0.00001 2.04839 R22 2.65258 -0.00002 0.00017 -0.00008 0.00009 2.65266 R23 2.64343 -0.00003 0.00021 -0.00010 0.00011 2.64354 R24 2.61776 -0.00003 0.00003 -0.00002 0.00001 2.61777 R25 2.04461 0.00001 0.00004 -0.00001 0.00003 2.04464 R26 2.63531 -0.00001 0.00003 -0.00001 0.00001 2.63532 R27 2.04768 0.00001 0.00004 -0.00000 0.00003 2.04771 R28 2.62468 -0.00002 0.00011 -0.00005 0.00006 2.62474 R29 2.04739 0.00001 0.00002 0.00000 0.00002 2.04741 R30 2.62870 -0.00002 -0.00003 0.00001 -0.00002 2.62867 R31 2.04741 0.00001 0.00004 -0.00001 0.00003 2.04745 R32 2.04490 0.00001 0.00003 0.00000 0.00003 2.04493 A1 1.83352 0.00002 -0.00020 0.00015 -0.00005 1.83347 A2 1.88570 0.00000 0.00006 -0.00006 -0.00000 1.88570 A3 1.88112 -0.00001 0.00016 -0.00014 0.00002 1.88114 A4 1.94722 -0.00001 -0.00018 0.00008 -0.00010 1.94712 A5 1.99023 -0.00000 0.00015 -0.00004 0.00011 1.99034 A6 1.92014 0.00000 0.00001 0.00000 0.00001 1.92016 A7 1.89028 -0.00001 0.00011 -0.00025 -0.00014 1.89014 A8 1.92891 0.00002 -0.00005 0.00015 0.00010 1.92902 A9 1.97222 -0.00002 -0.00019 -0.00001 -0.00021 1.97202 A10 2.11671 -0.00000 0.00002 0.00003 0.00005 2.11677 A11 2.19391 0.00003 0.00017 -0.00002 0.00016 2.19406 A12 1.71996 -0.00001 0.00006 -0.00010 -0.00004 1.71992 A13 1.92394 -0.00000 0.00013 0.00001 0.00014 1.92408 A14 1.99740 0.00002 -0.00019 0.00009 -0.00011 1.99730 A15 1.93373 0.00000 0.00004 -0.00002 0.00002 1.93374 A16 1.98575 -0.00001 0.00001 -0.00004 -0.00003 1.98572 A17 1.89812 0.00000 -0.00003 0.00005 0.00002 1.89815 A18 2.09573 0.00001 -0.00011 0.00003 -0.00008 2.09564 A19 2.11563 -0.00000 0.00007 0.00000 0.00007 2.11570 A20 2.07123 -0.00001 0.00004 -0.00003 0.00001 2.07124 A21 2.10948 0.00000 -0.00003 0.00002 -0.00001 2.10947 A22 2.08682 -0.00000 -0.00001 -0.00001 -0.00001 2.08680 A23 2.08689 -0.00000 0.00004 -0.00001 0.00003 2.08691 A24 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09470 A25 2.09112 0.00000 0.00005 -0.00001 0.00004 2.09116 A26 2.09736 -0.00000 -0.00005 0.00002 -0.00004 2.09733 A27 2.08692 0.00000 0.00001 -0.00001 0.00000 2.08692 A28 2.09821 -0.00000 -0.00005 0.00002 -0.00004 2.09817 A29 2.09806 -0.00000 0.00004 -0.00001 0.00003 2.09809 A30 2.09999 -0.00000 -0.00001 0.00001 0.00000 2.09999 A31 2.09499 -0.00000 0.00005 -0.00002 0.00003 2.09501 A32 2.08820 0.00000 -0.00004 0.00002 -0.00003 2.08818 A33 2.10406 0.00000 -0.00002 0.00001 -0.00001 2.10405 A34 2.09026 -0.00001 0.00004 -0.00003 0.00001 2.09027 A35 2.08886 0.00000 -0.00002 0.00002 -0.00001 2.08886 A36 2.10553 -0.00001 0.00002 -0.00003 -0.00001 2.10552 A37 2.10732 -0.00001 0.00010 -0.00006 0.00004 2.10736 A38 2.07030 0.00003 -0.00012 0.00009 -0.00003 2.07027 A39 2.10313 -0.00002 0.00005 -0.00005 0.00001 2.10313 A40 2.07779 0.00000 -0.00005 0.00002 -0.00003 2.07776 A41 2.10226 0.00001 -0.00000 0.00003 0.00002 2.10228 A42 2.10167 -0.00000 0.00003 -0.00002 0.00001 2.10168 A43 2.08751 0.00001 -0.00011 0.00007 -0.00004 2.08747 A44 2.09401 -0.00001 0.00008 -0.00005 0.00002 2.09403 A45 2.08689 0.00001 -0.00004 0.00003 -0.00001 2.08688 A46 2.09783 -0.00000 0.00006 -0.00004 0.00002 2.09785 A47 2.09846 -0.00000 -0.00001 0.00000 -0.00001 2.09845 A48 2.09801 -0.00000 0.00005 -0.00003 0.00002 2.09804 A49 2.09735 -0.00000 0.00001 -0.00002 -0.00001 2.09734 A50 2.08782 0.00001 -0.00006 0.00005 -0.00001 2.08781 A51 2.10637 -0.00001 0.00003 -0.00003 -0.00001 2.10637 A52 2.09649 -0.00000 -0.00005 0.00000 -0.00005 2.09644 A53 2.08025 0.00001 0.00002 0.00003 0.00005 2.08030 D1 -0.36037 -0.00000 -0.00046 -0.00025 -0.00071 -0.36108 D2 1.72016 -0.00000 -0.00075 -0.00011 -0.00086 1.71931 D3 -2.48872 -0.00000 -0.00062 -0.00021 -0.00083 -2.48954 D4 0.34649 0.00000 0.00067 0.00007 0.00074 0.34723 D5 2.37067 0.00000 0.00078 0.00000 0.00078 2.37145 D6 -1.76661 0.00001 0.00071 0.00014 0.00085 -1.76576 D7 -1.69239 -0.00000 0.00081 0.00001 0.00082 -1.69157 D8 0.33179 -0.00001 0.00092 -0.00006 0.00086 0.33265 D9 2.47769 0.00001 0.00085 0.00008 0.00093 2.47862 D10 2.40222 0.00000 0.00082 -0.00003 0.00079 2.40301 D11 -1.85679 0.00000 0.00093 -0.00010 0.00084 -1.85595 D12 0.28911 0.00001 0.00086 0.00005 0.00091 0.29002 D13 0.21066 -0.00000 -0.00003 0.00040 0.00037 0.21103 D14 0.03837 0.00000 0.00053 -0.00040 0.00013 0.03850 D15 -3.12989 0.00001 0.00062 -0.00033 0.00029 -3.12960 D16 -0.24711 0.00000 -0.00078 0.00023 -0.00054 -0.24765 D17 -2.26369 0.00001 -0.00096 0.00028 -0.00069 -2.26438 D18 1.87457 0.00001 -0.00097 0.00026 -0.00071 1.87386 D19 2.92256 -0.00000 -0.00088 0.00016 -0.00071 2.92185 D20 0.90597 0.00001 -0.00106 0.00020 -0.00086 0.90511 D21 -1.23895 0.00001 -0.00106 0.00019 -0.00088 -1.23983 D22 0.02978 0.00002 0.00421 0.00021 0.00442 0.03419 D23 -3.12132 0.00002 0.00424 0.00014 0.00438 -3.11694 D24 3.14113 0.00002 0.00431 0.00028 0.00459 -3.13746 D25 -0.00996 0.00002 0.00434 0.00021 0.00456 -0.00540 D26 -1.89627 -0.00001 0.00089 -0.00030 0.00060 -1.89567 D27 1.20759 -0.00001 0.00085 -0.00029 0.00056 1.20816 D28 2.42783 0.00000 0.00094 -0.00020 0.00074 2.42857 D29 -0.75150 0.00000 0.00090 -0.00019 0.00071 -0.75079 D30 0.26353 -0.00000 0.00090 -0.00018 0.00073 0.26425 D31 -2.91580 0.00000 0.00086 -0.00017 0.00069 -2.91511 D32 3.10374 0.00000 -0.00005 0.00003 -0.00002 3.10372 D33 -0.03701 0.00001 -0.00014 0.00010 -0.00004 -0.03705 D34 -0.00107 0.00000 -0.00001 0.00002 0.00001 -0.00106 D35 3.14136 0.00001 -0.00010 0.00009 -0.00001 3.14135 D36 -3.10230 -0.00000 0.00003 -0.00000 0.00002 -3.10228 D37 0.04244 -0.00000 0.00008 -0.00002 0.00007 0.04251 D38 0.00207 -0.00000 -0.00002 0.00000 -0.00001 0.00206 D39 -3.13637 0.00000 0.00004 -0.00001 0.00003 -3.13634 D40 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 D41 3.14003 -0.00000 0.00007 -0.00006 0.00001 3.14004 D42 3.14076 -0.00000 0.00010 -0.00009 0.00001 3.14077 D43 -0.00240 -0.00000 0.00016 -0.00013 0.00003 -0.00237 D44 0.00009 -0.00000 0.00002 -0.00002 0.00000 0.00009 D45 3.13916 -0.00000 0.00006 -0.00005 0.00001 3.13917 D46 -3.13994 -0.00000 -0.00004 0.00003 -0.00001 -3.13995 D47 -0.00086 -0.00000 -0.00001 -0.00000 -0.00001 -0.00087 D48 0.00091 0.00000 -0.00005 0.00004 -0.00001 0.00091 D49 3.13865 0.00000 -0.00019 0.00014 -0.00005 3.13859 D50 -3.13816 0.00000 -0.00008 0.00007 -0.00001 -3.13817 D51 -0.00043 0.00000 -0.00022 0.00017 -0.00006 -0.00048 D52 -0.00202 -0.00000 0.00004 -0.00003 0.00001 -0.00200 D53 3.13643 -0.00000 -0.00001 -0.00002 -0.00003 3.13639 D54 -3.13976 -0.00000 0.00019 -0.00013 0.00006 -3.13971 D55 -0.00132 -0.00000 0.00013 -0.00012 0.00001 -0.00131 D56 3.13364 -0.00000 0.00020 -0.00007 0.00013 3.13376 D57 -0.00491 -0.00000 0.00028 -0.00009 0.00019 -0.00472 D58 0.00135 0.00000 0.00016 -0.00000 0.00016 0.00151 D59 -3.13720 -0.00000 0.00025 -0.00002 0.00023 -3.13697 D60 -3.13292 0.00000 -0.00020 0.00008 -0.00012 -3.13303 D61 0.02131 0.00000 -0.00011 0.00010 -0.00001 0.02130 D62 -0.00064 -0.00000 -0.00017 0.00001 -0.00015 -0.00079 D63 -3.12960 0.00000 -0.00007 0.00003 -0.00004 -3.12964 D64 -0.00136 -0.00000 -0.00005 -0.00002 -0.00007 -0.00143 D65 -3.14131 0.00000 0.00006 0.00000 0.00006 -3.14125 D66 3.13714 0.00000 -0.00013 -0.00000 -0.00013 3.13701 D67 -0.00281 0.00000 -0.00002 0.00002 -0.00000 -0.00281 D68 0.00063 0.00000 -0.00006 0.00003 -0.00004 0.00059 D69 -3.14088 0.00000 -0.00005 0.00007 0.00003 -3.14086 D70 3.14058 -0.00000 -0.00018 0.00001 -0.00017 3.14041 D71 -0.00094 0.00000 -0.00016 0.00005 -0.00010 -0.00104 D72 0.00008 -0.00000 0.00006 -0.00002 0.00005 0.00013 D73 3.13899 -0.00000 0.00005 -0.00001 0.00004 3.13903 D74 -3.14159 -0.00000 0.00005 -0.00006 -0.00002 3.14158 D75 -0.00268 -0.00000 0.00004 -0.00006 -0.00002 -0.00270 D76 -0.00007 0.00000 0.00005 -0.00000 0.00005 -0.00002 D77 3.12901 -0.00000 -0.00004 -0.00002 -0.00006 3.12895 D78 -3.13899 0.00000 0.00006 -0.00001 0.00005 -3.13894 D79 -0.00991 -0.00000 -0.00003 -0.00003 -0.00006 -0.00997 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015063 0.001800 NO RMS Displacement 0.002878 0.001200 NO Predicted change in Energy=-1.579165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028447 -0.048396 0.018320 2 8 0 0.065580 -0.134031 1.463061 3 7 0 1.400232 -0.144962 1.866789 4 6 0 2.167694 0.172598 0.890493 5 6 0 1.400875 0.514229 -0.383465 6 1 0 1.800323 -0.037676 -1.235865 7 6 0 1.399057 1.996887 -0.718611 8 6 0 1.557462 2.415207 -2.040572 9 6 0 1.513560 3.765806 -2.371959 10 6 0 1.309717 4.719026 -1.380452 11 6 0 1.150719 4.312367 -0.059056 12 6 0 1.196098 2.962412 0.270131 13 1 0 1.075839 2.657527 1.303355 14 1 0 0.994219 5.049046 0.720052 15 1 0 1.277208 5.771707 -1.634561 16 1 0 1.640055 4.071793 -3.403816 17 1 0 1.716197 1.677317 -2.820333 18 6 0 3.626708 0.220111 1.051651 19 6 0 4.222767 -0.122668 2.275445 20 6 0 5.599808 -0.085758 2.421548 21 6 0 6.413310 0.291123 1.353397 22 6 0 5.834287 0.631395 0.137609 23 6 0 4.451908 0.596574 -0.013359 24 1 0 4.017593 0.876307 -0.964213 25 1 0 6.456968 0.927928 -0.697992 26 1 0 7.489968 0.318096 1.471408 27 1 0 6.044556 -0.353608 3.372679 28 1 0 3.591320 -0.419069 3.102548 29 1 0 -0.124022 -1.056989 -0.377087 30 1 0 -0.809600 0.589641 -0.255358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447753 0.000000 3 N 2.303900 1.394421 0.000000 4 C 2.320754 2.200167 1.281794 0.000000 5 C 1.536729 2.369159 2.344819 1.525678 0.000000 6 H 2.170861 3.209800 3.130182 2.168081 1.091212 7 C 2.569985 3.328463 3.357351 2.551088 1.520066 8 C 3.556159 4.582551 4.674041 3.740699 2.526706 9 C 4.739951 5.657982 5.768356 4.897206 3.813077 10 C 5.130938 5.760695 5.849029 5.153962 4.322338 11 C 4.503525 4.823362 4.861986 4.367329 3.820166 12 C 3.239102 3.505583 3.499537 3.018594 2.542188 13 H 3.173384 2.973033 2.876914 2.745446 2.746768 14 H 5.235367 5.317774 5.334564 5.018550 4.684836 15 H 6.177785 6.777982 6.876158 6.206358 5.405701 16 H 5.593233 6.622267 6.754096 5.824364 4.672899 17 H 3.726196 4.934874 5.038814 4.029673 2.718552 18 C 3.753312 3.602264 2.398943 1.468657 2.664657 19 C 4.763659 4.235835 2.852052 2.495716 3.929188 20 C 6.067698 5.616823 4.236473 3.766999 5.085186 21 C 6.531782 6.362897 5.058131 4.272421 5.309517 22 C 5.846719 5.968306 4.822203 3.771105 4.465466 23 C 4.470346 4.685453 3.660267 2.492857 3.074501 24 H 4.211144 4.746667 3.988501 2.712429 2.704733 25 H 6.541574 6.829915 5.770595 4.635912 5.082730 26 H 7.610523 7.438146 6.120100 5.355859 6.368365 27 H 6.894812 6.280366 4.886817 4.633378 6.035356 28 H 4.726935 3.898718 2.530435 2.696287 4.221537 29 H 1.094008 2.067352 2.861839 2.893200 2.189539 30 H 1.088263 2.059759 3.150636 3.217325 2.215468 6 7 8 9 10 6 H 0.000000 7 C 2.137291 0.000000 8 C 2.592908 1.395588 0.000000 9 C 3.979877 2.423994 1.391352 0.000000 10 C 4.784120 2.802866 2.409298 1.390419 0.000000 11 C 4.552992 2.420357 2.773276 2.404143 1.391668 12 C 3.410812 1.396797 2.401951 2.779724 2.413095 13 H 3.773146 2.151572 3.387113 3.863653 3.392241 14 H 5.509098 3.398430 3.856864 3.387766 2.149552 15 H 5.846498 3.886268 3.392562 2.150176 1.083405 16 H 4.649025 3.402006 2.146982 1.083678 2.149891 17 H 2.336411 2.149404 1.085221 2.145667 3.389760 18 C 2.938514 3.354577 4.319962 5.362691 5.614606 19 C 4.266703 4.629279 5.672096 6.637650 6.730041 20 C 5.273999 5.643077 6.519656 7.383067 7.479708 21 C 5.300192 5.687317 6.293650 7.068186 7.288822 22 C 4.313578 4.718998 5.120322 5.898402 6.283707 23 C 2.987925 3.431931 3.974272 4.923506 5.360682 24 H 2.413596 2.858802 3.094997 4.074448 4.719357 25 H 4.786026 5.169677 5.293363 5.940791 6.429026 26 H 6.310940 6.686831 7.206005 7.897824 8.105356 27 H 6.273117 6.621490 7.556695 8.396449 8.410860 28 H 4.709029 5.024352 6.214611 7.197255 7.190481 29 H 2.340855 3.429660 4.201276 5.469967 6.035287 30 H 2.857729 2.659532 3.481761 4.468232 4.775894 11 12 13 14 15 11 C 0.000000 12 C 1.390252 0.000000 13 H 2.144823 1.083960 0.000000 14 H 1.083605 2.144115 2.462980 0.000000 15 H 2.151253 3.395080 4.286026 2.479219 0.000000 16 H 3.388914 3.863381 4.947317 4.287005 2.480247 17 H 3.858484 3.387173 4.286686 4.942078 4.285183 18 C 4.910269 3.746846 3.537130 5.509861 6.599704 19 C 5.878513 4.764423 4.310174 6.292011 7.662123 20 C 6.729880 5.771706 5.407612 7.104418 8.333474 21 C 6.772023 5.960583 5.838748 7.239165 8.083578 22 C 5.960205 5.192687 5.301604 6.578840 7.094389 23 C 4.970619 4.034582 4.168825 5.684893 6.284028 24 H 4.565608 3.719714 4.119287 5.421189 5.650134 25 H 6.326053 5.723036 5.996120 6.988283 7.153270 26 H 7.647391 6.931686 6.829512 8.071008 8.831042 27 H 7.582728 6.642991 6.167429 7.856908 9.236857 28 H 6.191829 5.019371 4.362359 6.505498 8.131483 29 H 5.527756 4.279859 4.249845 6.303796 7.083486 30 H 4.211897 3.151033 3.203220 4.908308 5.754197 16 17 18 19 20 16 H 0.000000 17 H 2.465718 0.000000 18 C 6.215579 4.556947 0.000000 19 C 7.517840 5.957332 1.403730 0.000000 20 C 8.179226 6.757824 2.421425 1.385262 0.000000 21 C 7.727128 6.434627 2.803791 2.412442 1.394551 22 C 6.478396 5.177069 2.424465 2.781358 2.405341 23 C 5.610602 4.065861 1.398901 2.410071 2.777053 24 H 4.670704 3.063205 2.155712 3.396386 3.859061 25 H 6.356731 5.247936 3.401856 3.864807 3.390252 26 H 8.489966 7.321404 3.887232 3.393427 2.153733 27 H 9.214373 7.823857 3.400340 2.139198 1.083602 28 H 8.142975 6.556786 2.148483 1.081978 2.146830 29 H 6.211076 4.102717 4.211918 5.177206 6.444989 30 H 5.295185 3.760556 4.639575 5.677770 6.978718 21 22 23 24 25 21 C 0.000000 22 C 1.388954 0.000000 23 C 2.410066 1.391034 0.000000 24 H 3.384260 2.138778 1.082129 0.000000 25 H 2.148399 1.083463 2.144477 2.454402 0.000000 26 H 1.083442 2.149059 3.392918 4.277995 2.478967 27 H 2.151547 3.388232 3.860651 4.942661 4.287514 28 H 3.395221 3.863319 3.388365 4.289318 4.946760 29 H 6.895556 6.214258 4.879109 4.608181 6.881301 30 H 7.405919 6.655630 5.267075 4.887376 7.287893 26 27 28 29 30 26 H 0.000000 27 H 2.480974 0.000000 28 H 4.289928 2.468931 0.000000 29 H 7.954913 7.253057 5.130162 0.000000 30 H 8.481644 7.812287 5.626822 1.787799 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.149174 2.450226 -0.841614 2 8 0 0.418782 3.032382 0.264556 3 7 0 -0.714383 2.254258 0.498799 4 6 0 -0.640475 1.147765 -0.144011 5 6 0 0.666533 0.993138 -0.915705 6 1 0 0.473510 0.711600 -1.952152 7 6 0 1.623007 -0.017956 -0.304604 8 6 0 2.339368 -0.888674 -1.127005 9 6 0 3.252391 -1.790011 -0.588636 10 6 0 3.461053 -1.831660 0.785406 11 6 0 2.751682 -0.967688 1.614311 12 6 0 1.838964 -0.068624 1.074468 13 1 0 1.288506 0.596273 1.730118 14 1 0 2.906364 -0.995653 2.686454 15 1 0 4.169569 -2.533770 1.208268 16 1 0 3.798415 -2.459430 -1.242924 17 1 0 2.182747 -0.861814 -2.200529 18 6 0 -1.719471 0.153634 -0.077485 19 6 0 -2.883556 0.409909 0.663924 20 6 0 -3.903492 -0.525957 0.717190 21 6 0 -3.788195 -1.735655 0.033006 22 6 0 -2.641155 -1.999351 -0.704529 23 6 0 -1.614100 -1.062846 -0.760125 24 1 0 -0.722745 -1.290243 -1.330021 25 1 0 -2.540346 -2.937037 -1.237890 26 1 0 -4.588387 -2.464793 0.076565 27 1 0 -4.795914 -0.312881 1.293709 28 1 0 -2.974228 1.350414 1.191091 29 1 0 0.891003 3.005856 -1.747967 30 1 0 2.211559 2.555104 -0.630299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6993119 0.3592126 0.2770790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8390800561 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.79D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000094 0.000053 -0.000137 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546449496 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000746 -0.000013968 0.000048252 2 8 0.000004325 0.000003074 -0.000040761 3 7 0.000045112 0.000021537 0.000002267 4 6 -0.000136370 -0.000026068 0.000013798 5 6 0.000004037 0.000062283 -0.000045428 6 1 -0.000011572 -0.000009795 0.000004011 7 6 0.000014156 -0.000036236 -0.000046285 8 6 0.000005120 0.000011170 0.000050096 9 6 -0.000010621 0.000025837 0.000038192 10 6 0.000002442 -0.000041432 -0.000032284 11 6 0.000014029 -0.000059469 0.000013385 12 6 -0.000011116 0.000073925 -0.000013700 13 1 0.000002635 -0.000003126 -0.000001040 14 1 -0.000009329 0.000000110 -0.000006219 15 1 0.000005051 -0.000000558 0.000001371 16 1 0.000004114 -0.000001800 0.000001182 17 1 -0.000011603 -0.000000888 -0.000002668 18 6 0.000196459 0.000013100 0.000021511 19 6 -0.000015888 -0.000006189 -0.000032028 20 6 -0.000022726 0.000005646 -0.000020094 21 6 -0.000037071 0.000008143 -0.000019891 22 6 0.000000155 -0.000010104 0.000033312 23 6 -0.000043378 -0.000013031 0.000036598 24 1 -0.000004828 0.000001802 0.000004649 25 1 0.000003401 -0.000001049 0.000005496 26 1 0.000000264 -0.000004631 0.000001373 27 1 0.000008910 0.000002684 -0.000005019 28 1 -0.000001744 0.000004882 -0.000004547 29 1 0.000002020 -0.000003368 -0.000003813 30 1 0.000003268 -0.000002480 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196459 RMS 0.000033664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085562 RMS 0.000015872 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.99D-07 DEPred=-1.58D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.78D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00270 0.00550 0.01616 0.01857 Eigenvalues --- 0.02029 0.02723 0.02758 0.02775 0.02796 Eigenvalues --- 0.02798 0.02808 0.02824 0.02827 0.02839 Eigenvalues --- 0.02841 0.02846 0.02849 0.02849 0.02852 Eigenvalues --- 0.02858 0.02860 0.02889 0.04313 0.04878 Eigenvalues --- 0.05750 0.05858 0.06699 0.10478 0.11248 Eigenvalues --- 0.12063 0.15793 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16127 0.21964 0.21995 0.22002 0.22021 Eigenvalues --- 0.22463 0.23349 0.24016 0.24513 0.25044 Eigenvalues --- 0.25276 0.26008 0.29067 0.30284 0.31009 Eigenvalues --- 0.31861 0.31955 0.32241 0.32626 0.33045 Eigenvalues --- 0.33081 0.33112 0.33173 0.33227 0.33300 Eigenvalues --- 0.33316 0.33333 0.33506 0.34432 0.36856 Eigenvalues --- 0.49040 0.50050 0.50164 0.50481 0.50876 Eigenvalues --- 0.55511 0.55670 0.56276 0.56467 0.56545 Eigenvalues --- 0.56800 0.57082 0.71521 0.91352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.69265080D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.60602 -0.60602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166679 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73586 -0.00003 0.00001 -0.00006 -0.00005 2.73580 R2 2.90400 0.00000 -0.00004 -0.00001 -0.00005 2.90394 R3 2.06737 0.00000 0.00004 0.00001 0.00005 2.06743 R4 2.05652 -0.00000 0.00000 0.00001 0.00001 2.05653 R5 2.63507 0.00000 -0.00006 0.00002 -0.00005 2.63503 R6 2.42224 -0.00004 0.00008 -0.00005 0.00003 2.42226 R7 2.88311 0.00002 0.00005 0.00008 0.00013 2.88324 R8 2.77536 0.00009 -0.00004 0.00015 0.00011 2.77547 R9 2.06209 -0.00000 0.00002 -0.00000 0.00002 2.06211 R10 2.87251 -0.00003 0.00005 -0.00007 -0.00002 2.87248 R11 2.63728 -0.00005 0.00005 -0.00006 -0.00001 2.63727 R12 2.63956 0.00001 -0.00002 0.00003 0.00002 2.63958 R13 2.62928 -0.00001 -0.00001 -0.00000 -0.00001 2.62927 R14 2.05077 0.00000 0.00001 0.00001 0.00002 2.05079 R15 2.62751 -0.00006 0.00005 -0.00007 -0.00002 2.62749 R16 2.04785 -0.00000 0.00002 0.00000 0.00002 2.04787 R17 2.62987 -0.00001 -0.00002 0.00001 -0.00001 2.62986 R18 2.04734 -0.00000 0.00002 0.00000 0.00002 2.04736 R19 2.62720 -0.00006 0.00006 -0.00008 -0.00002 2.62717 R20 2.04772 -0.00000 0.00002 0.00000 0.00002 2.04773 R21 2.04839 -0.00000 0.00001 0.00000 0.00001 2.04840 R22 2.65266 -0.00006 0.00005 -0.00007 -0.00002 2.65265 R23 2.64354 -0.00007 0.00007 -0.00009 -0.00002 2.64352 R24 2.61777 -0.00003 0.00001 -0.00003 -0.00002 2.61774 R25 2.04464 -0.00000 0.00002 -0.00000 0.00001 2.04466 R26 2.63532 -0.00003 0.00001 -0.00002 -0.00001 2.63531 R27 2.04771 -0.00000 0.00002 0.00000 0.00002 2.04773 R28 2.62474 -0.00004 0.00004 -0.00004 -0.00001 2.62473 R29 2.04741 0.00000 0.00001 0.00001 0.00002 2.04743 R30 2.62867 -0.00002 -0.00001 -0.00001 -0.00002 2.62865 R31 2.04745 -0.00000 0.00002 0.00000 0.00002 2.04747 R32 2.04493 -0.00000 0.00002 -0.00000 0.00001 2.04494 A1 1.83347 0.00000 -0.00003 -0.00005 -0.00008 1.83339 A2 1.88570 0.00000 -0.00000 0.00006 0.00006 1.88575 A3 1.88114 0.00000 0.00001 0.00009 0.00010 1.88124 A4 1.94712 -0.00000 -0.00006 -0.00009 -0.00015 1.94697 A5 1.99034 -0.00000 0.00007 0.00001 0.00007 1.99041 A6 1.92016 0.00000 0.00001 -0.00000 0.00000 1.92016 A7 1.89014 0.00001 -0.00008 0.00012 0.00003 1.89017 A8 1.92902 -0.00002 0.00006 -0.00014 -0.00008 1.92894 A9 1.97202 0.00002 -0.00012 0.00008 -0.00004 1.97197 A10 2.11677 -0.00003 0.00003 -0.00010 -0.00007 2.11669 A11 2.19406 0.00000 0.00009 0.00002 0.00012 2.19418 A12 1.71992 -0.00002 -0.00003 -0.00007 -0.00010 1.71983 A13 1.92408 -0.00001 0.00009 -0.00011 -0.00003 1.92406 A14 1.99730 0.00002 -0.00006 0.00009 0.00002 1.99732 A15 1.93374 0.00001 0.00001 -0.00000 0.00001 1.93375 A16 1.98572 -0.00000 -0.00002 0.00000 -0.00002 1.98570 A17 1.89815 0.00000 0.00002 0.00007 0.00009 1.89824 A18 2.09564 0.00002 -0.00005 0.00006 0.00001 2.09565 A19 2.11570 -0.00001 0.00004 -0.00004 0.00001 2.11571 A20 2.07124 -0.00001 0.00001 -0.00002 -0.00002 2.07122 A21 2.10947 0.00000 -0.00001 0.00001 0.00001 2.10947 A22 2.08680 -0.00000 -0.00001 0.00000 -0.00001 2.08680 A23 2.08691 -0.00000 0.00002 -0.00001 0.00000 2.08692 A24 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A25 2.09116 -0.00000 0.00002 -0.00001 0.00001 2.09117 A26 2.09733 0.00000 -0.00002 0.00001 -0.00001 2.09731 A27 2.08692 0.00000 0.00000 0.00000 0.00001 2.08693 A28 2.09817 0.00000 -0.00002 0.00001 -0.00001 2.09816 A29 2.09809 -0.00000 0.00002 -0.00001 0.00001 2.09810 A30 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A31 2.09501 -0.00000 0.00002 -0.00002 -0.00000 2.09501 A32 2.08818 0.00000 -0.00002 0.00002 0.00000 2.08818 A33 2.10405 0.00000 -0.00000 0.00001 0.00001 2.10406 A34 2.09027 -0.00001 0.00001 -0.00003 -0.00002 2.09025 A35 2.08886 0.00000 -0.00000 0.00002 0.00001 2.08887 A36 2.10552 -0.00002 -0.00001 -0.00005 -0.00006 2.10546 A37 2.10736 -0.00002 0.00002 -0.00004 -0.00002 2.10734 A38 2.07027 0.00003 -0.00002 0.00009 0.00008 2.07035 A39 2.10313 -0.00002 0.00000 -0.00005 -0.00005 2.10308 A40 2.07776 0.00000 -0.00002 0.00000 -0.00002 2.07775 A41 2.10228 0.00001 0.00001 0.00005 0.00007 2.10235 A42 2.10168 -0.00000 0.00001 -0.00001 -0.00000 2.10168 A43 2.08747 0.00001 -0.00002 0.00005 0.00003 2.08749 A44 2.09403 -0.00001 0.00002 -0.00004 -0.00003 2.09401 A45 2.08688 0.00000 -0.00000 0.00003 0.00002 2.08690 A46 2.09785 -0.00001 0.00001 -0.00003 -0.00002 2.09783 A47 2.09845 0.00000 -0.00001 0.00000 -0.00001 2.09845 A48 2.09804 -0.00001 0.00001 -0.00001 0.00000 2.09804 A49 2.09734 -0.00000 -0.00001 -0.00002 -0.00002 2.09731 A50 2.08781 0.00001 -0.00001 0.00003 0.00002 2.08784 A51 2.10637 -0.00001 -0.00000 -0.00005 -0.00005 2.10632 A52 2.09644 0.00000 -0.00003 0.00000 -0.00003 2.09642 A53 2.08030 0.00001 0.00003 0.00004 0.00008 2.08038 D1 -0.36108 -0.00000 -0.00043 -0.00005 -0.00048 -0.36157 D2 1.71931 -0.00000 -0.00052 -0.00015 -0.00067 1.71864 D3 -2.48954 -0.00000 -0.00050 -0.00008 -0.00058 -2.49012 D4 0.34723 0.00000 0.00045 0.00014 0.00059 0.34782 D5 2.37145 -0.00000 0.00048 0.00007 0.00055 2.37200 D6 -1.76576 0.00001 0.00052 0.00015 0.00066 -1.76510 D7 -1.69157 -0.00000 0.00050 0.00015 0.00064 -1.69093 D8 0.33265 -0.00001 0.00052 0.00008 0.00060 0.33325 D9 2.47862 0.00000 0.00056 0.00015 0.00071 2.47934 D10 2.40301 0.00000 0.00048 0.00022 0.00070 2.40371 D11 -1.85595 -0.00000 0.00051 0.00015 0.00066 -1.85529 D12 0.29002 0.00001 0.00055 0.00022 0.00077 0.29079 D13 0.21103 -0.00000 0.00022 -0.00014 0.00009 0.21112 D14 0.03850 0.00001 0.00008 0.00027 0.00035 0.03886 D15 -3.12960 0.00001 0.00018 0.00019 0.00037 -3.12923 D16 -0.24765 -0.00001 -0.00033 -0.00027 -0.00060 -0.24825 D17 -2.26438 0.00001 -0.00042 -0.00011 -0.00053 -2.26491 D18 1.87386 0.00000 -0.00043 -0.00021 -0.00064 1.87322 D19 2.92185 -0.00001 -0.00043 -0.00018 -0.00062 2.92123 D20 0.90511 0.00001 -0.00052 -0.00002 -0.00054 0.90457 D21 -1.23983 0.00000 -0.00053 -0.00012 -0.00065 -1.24048 D22 0.03419 0.00001 0.00268 0.00008 0.00275 0.03695 D23 -3.11694 0.00001 0.00265 0.00003 0.00269 -3.11425 D24 -3.13746 0.00001 0.00278 -0.00001 0.00277 -3.13469 D25 -0.00540 0.00001 0.00276 -0.00006 0.00271 -0.00270 D26 -1.89567 -0.00001 0.00036 -0.00052 -0.00016 -1.89583 D27 1.20816 -0.00001 0.00034 -0.00047 -0.00012 1.20803 D28 2.42857 0.00000 0.00045 -0.00049 -0.00004 2.42853 D29 -0.75079 0.00000 0.00043 -0.00044 -0.00001 -0.75080 D30 0.26425 -0.00000 0.00044 -0.00055 -0.00011 0.26414 D31 -2.91511 -0.00000 0.00042 -0.00049 -0.00007 -2.91518 D32 3.10372 0.00000 -0.00001 0.00014 0.00012 3.10384 D33 -0.03705 0.00001 -0.00002 0.00020 0.00018 -0.03688 D34 -0.00106 0.00000 0.00001 0.00008 0.00009 -0.00097 D35 3.14135 0.00001 -0.00001 0.00015 0.00014 3.14149 D36 -3.10228 -0.00000 0.00001 -0.00010 -0.00008 -3.10236 D37 0.04251 -0.00000 0.00004 -0.00006 -0.00002 0.04248 D38 0.00206 -0.00000 -0.00001 -0.00004 -0.00005 0.00201 D39 -3.13634 -0.00000 0.00002 -0.00001 0.00001 -3.13633 D40 -0.00000 -0.00000 -0.00000 -0.00006 -0.00006 -0.00006 D41 3.14004 -0.00000 0.00001 -0.00007 -0.00006 3.13998 D42 3.14077 -0.00000 0.00001 -0.00012 -0.00011 3.14065 D43 -0.00237 -0.00001 0.00002 -0.00013 -0.00012 -0.00249 D44 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D45 3.13917 -0.00000 0.00001 -0.00003 -0.00002 3.13915 D46 -3.13995 0.00000 -0.00001 0.00000 -0.00001 -3.13996 D47 -0.00087 -0.00000 -0.00000 -0.00002 -0.00002 -0.00089 D48 0.00091 0.00000 -0.00000 0.00005 0.00005 0.00096 D49 3.13859 0.00000 -0.00003 0.00012 0.00009 3.13868 D50 -3.13817 0.00000 -0.00001 0.00007 0.00006 -3.13811 D51 -0.00048 0.00001 -0.00003 0.00013 0.00010 -0.00038 D52 -0.00200 -0.00000 0.00001 -0.00003 -0.00002 -0.00203 D53 3.13639 -0.00000 -0.00002 -0.00006 -0.00008 3.13631 D54 -3.13971 -0.00000 0.00003 -0.00009 -0.00006 -3.13976 D55 -0.00131 -0.00000 0.00001 -0.00012 -0.00012 -0.00142 D56 3.13376 -0.00000 0.00008 -0.00005 0.00002 3.13379 D57 -0.00472 -0.00000 0.00012 -0.00008 0.00003 -0.00468 D58 0.00151 0.00000 0.00010 -0.00001 0.00009 0.00160 D59 -3.13697 -0.00000 0.00014 -0.00004 0.00010 -3.13687 D60 -3.13303 0.00000 -0.00007 0.00004 -0.00003 -3.13306 D61 0.02130 0.00000 -0.00000 0.00008 0.00008 0.02138 D62 -0.00079 -0.00000 -0.00009 -0.00000 -0.00009 -0.00088 D63 -3.12964 0.00000 -0.00002 0.00004 0.00001 -3.12963 D64 -0.00143 -0.00000 -0.00004 0.00000 -0.00004 -0.00147 D65 -3.14125 0.00000 0.00004 -0.00000 0.00003 -3.14122 D66 3.13701 0.00000 -0.00008 0.00003 -0.00005 3.13696 D67 -0.00281 0.00000 -0.00000 0.00003 0.00002 -0.00279 D68 0.00059 0.00000 -0.00002 0.00001 -0.00001 0.00059 D69 -3.14086 0.00000 0.00002 0.00004 0.00005 -3.14080 D70 3.14041 0.00000 -0.00010 0.00002 -0.00008 3.14033 D71 -0.00104 0.00000 -0.00006 0.00004 -0.00002 -0.00106 D72 0.00013 -0.00000 0.00003 -0.00002 0.00000 0.00013 D73 3.13903 -0.00000 0.00003 -0.00002 0.00001 3.13904 D74 3.14158 -0.00000 -0.00001 -0.00004 -0.00005 3.14152 D75 -0.00270 -0.00000 -0.00001 -0.00004 -0.00005 -0.00275 D76 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00003 D77 3.12895 -0.00000 -0.00004 -0.00002 -0.00006 3.12889 D78 -3.13894 0.00000 0.00003 0.00001 0.00004 -3.13890 D79 -0.00997 -0.00000 -0.00004 -0.00002 -0.00006 -0.01003 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008990 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-8.463363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028642 -0.048216 0.019061 2 8 0 0.065760 -0.132417 1.463858 3 7 0 1.400372 -0.143167 1.867636 4 6 0 2.167844 0.173409 0.891012 5 6 0 1.400907 0.514448 -0.383117 6 1 0 1.800345 -0.037809 -1.235308 7 6 0 1.398864 1.996969 -0.718807 8 6 0 1.557225 2.414838 -2.040912 9 6 0 1.513265 3.765315 -2.372773 10 6 0 1.309330 4.718861 -1.381614 11 6 0 1.150291 4.312663 -0.060089 12 6 0 1.195777 2.962842 0.269580 13 1 0 1.075558 2.658304 1.302918 14 1 0 0.993639 5.049612 0.718748 15 1 0 1.276797 5.771460 -1.636104 16 1 0 1.639787 4.070964 -3.404736 17 1 0 1.715927 1.676668 -2.820428 18 6 0 3.626945 0.220418 1.052055 19 6 0 4.223066 -0.124952 2.275081 20 6 0 5.600117 -0.088483 2.421075 21 6 0 6.413514 0.290465 1.353583 22 6 0 5.834398 0.633250 0.138552 23 6 0 4.452009 0.598887 -0.012334 24 1 0 4.017541 0.880621 -0.962535 25 1 0 6.457047 0.931393 -0.696513 26 1 0 7.490200 0.317035 1.471510 27 1 0 6.044997 -0.358365 3.371582 28 1 0 3.591637 -0.422992 3.101618 29 1 0 -0.123305 -1.057275 -0.375432 30 1 0 -0.809642 0.589196 -0.255379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447725 0.000000 3 N 2.303886 1.394396 0.000000 4 C 2.320690 2.200100 1.281807 0.000000 5 C 1.536701 2.369044 2.344856 1.525747 0.000000 6 H 2.170825 3.209866 3.130391 2.168157 1.091223 7 C 2.569968 3.327984 3.357064 2.551121 1.520053 8 C 3.556218 4.582182 4.673836 3.740726 2.526697 9 C 4.740041 5.657501 5.768019 4.897198 3.813068 10 C 5.130992 5.760042 5.848525 5.153932 4.322323 11 C 4.503512 4.822588 4.861387 4.367314 3.820156 12 C 3.239048 3.504835 3.498991 3.018614 2.542189 13 H 3.173258 2.972156 2.876221 2.745443 2.746759 14 H 5.235325 5.316914 5.333886 5.018545 4.684836 15 H 6.177871 6.777326 6.875630 6.206324 5.405697 16 H 5.593372 6.621871 6.753823 5.824365 4.672906 17 H 3.726238 4.934668 5.038782 4.029740 2.718543 18 C 3.753268 3.602237 2.398957 1.468714 2.664848 19 C 4.763266 4.235721 2.852007 2.495717 3.929304 20 C 6.067341 5.616698 4.236407 3.766985 5.085310 21 C 6.531634 6.362780 5.058051 4.272398 5.309663 22 C 5.846834 5.968238 4.822152 3.771109 4.465657 23 C 4.470559 4.685416 3.660249 2.492884 3.074708 24 H 4.211600 4.746599 3.988431 2.712409 2.704917 25 H 6.541871 6.829894 5.770573 4.635951 5.082973 26 H 7.610378 7.438036 6.120025 5.355845 6.368524 27 H 6.894353 6.280265 4.886789 4.633392 6.035489 28 H 4.726262 3.898525 2.530347 2.696231 4.221548 29 H 1.094036 2.067389 2.861562 2.892720 2.189428 30 H 1.088270 2.059814 3.150827 3.217533 2.215499 6 7 8 9 10 6 H 0.000000 7 C 2.137354 0.000000 8 C 2.592986 1.395583 0.000000 9 C 3.979948 2.423991 1.391349 0.000000 10 C 4.784183 2.802861 2.409284 1.390409 0.000000 11 C 4.553055 2.420359 2.773265 2.404131 1.391661 12 C 3.410879 1.396805 2.401942 2.779710 2.413077 13 H 3.773186 2.151572 3.387104 3.863646 3.392235 14 H 5.509171 3.398441 3.856862 3.387762 2.149553 15 H 5.846567 3.886273 3.392554 2.150167 1.083415 16 H 4.649108 3.402015 2.146994 1.083687 2.149883 17 H 2.336485 2.149402 1.085231 2.145672 3.389756 18 C 2.938567 3.355060 4.320377 5.363149 5.615164 19 C 4.266146 4.630554 5.673185 6.639257 6.732295 20 C 5.273516 5.644333 6.520806 7.384788 7.482102 21 C 5.300136 5.688029 6.294370 7.069140 7.290040 22 C 4.314092 4.718978 5.120383 5.898200 6.283260 23 C 2.988706 3.431535 3.973988 4.922820 5.359622 24 H 2.415341 2.857115 3.093521 4.072054 4.716155 25 H 4.786912 5.169252 5.293040 5.939860 6.427540 26 H 6.310881 6.687604 7.206807 7.898917 8.106759 27 H 6.272420 6.623098 7.558163 8.398746 8.414133 28 H 4.708080 5.025944 6.215925 7.199340 7.193536 29 H 2.340754 3.429768 4.201615 5.470384 6.035611 30 H 2.857522 2.659716 3.481833 4.468443 4.776253 11 12 13 14 15 11 C 0.000000 12 C 1.390239 0.000000 13 H 2.144825 1.083967 0.000000 14 H 1.083614 2.144113 2.462991 0.000000 15 H 2.151260 3.395075 4.286035 2.479228 0.000000 16 H 3.388907 3.863376 4.947319 4.287001 2.480224 17 H 3.858482 3.387174 4.286684 4.942086 4.285182 18 C 4.910921 3.747497 3.537766 5.510581 6.600262 19 C 5.881104 4.766654 4.312588 6.295037 7.664564 20 C 6.732549 5.773884 5.409875 7.107572 8.336111 21 C 6.773334 5.961665 5.839777 7.240687 8.084887 22 C 5.959731 5.192396 5.301240 6.578285 7.093824 23 C 4.969482 4.033709 4.167914 5.683640 6.282844 24 H 4.562285 3.717002 4.116758 5.417673 5.646741 25 H 6.324530 5.721983 5.995029 6.986524 7.151509 26 H 7.648875 6.932871 6.830636 8.072747 8.832576 27 H 7.586370 6.645884 6.170493 7.861296 9.240531 28 H 6.195401 5.022396 4.365817 6.509767 8.134847 29 H 5.527904 4.279878 4.249665 6.303877 7.083870 30 H 4.212325 3.151426 3.203666 4.908774 5.754607 16 17 18 19 20 16 H 0.000000 17 H 2.465738 0.000000 18 C 6.215986 4.557277 0.000000 19 C 7.519266 5.957834 1.403722 0.000000 20 C 8.180788 6.758405 2.421373 1.385249 0.000000 21 C 7.728016 6.435157 2.803710 2.412425 1.394545 22 C 6.478235 5.177459 2.424410 2.781370 2.405348 23 C 5.610018 4.066098 1.398889 2.410108 2.777068 24 H 4.668656 3.063149 2.155691 3.396406 3.859084 25 H 6.355893 5.248302 3.401831 3.864830 3.390255 26 H 8.491000 7.321991 3.887161 3.393412 2.153726 27 H 9.216469 7.824525 3.400319 2.139212 1.083613 28 H 8.144814 6.557247 2.148472 1.081986 2.146864 29 H 6.211603 4.103075 4.211246 5.175460 6.443335 30 H 5.295362 3.760395 4.639901 5.678150 6.979088 21 22 23 24 25 21 C 0.000000 22 C 1.388949 0.000000 23 C 2.410053 1.391024 0.000000 24 H 3.384283 2.138821 1.082136 0.000000 25 H 2.148389 1.083473 2.144491 2.454494 0.000000 26 H 1.083451 2.149058 3.392910 4.278033 2.478943 27 H 2.151535 3.388235 3.860677 4.942695 4.287500 28 H 3.395237 3.863338 3.388387 4.289305 4.946790 29 H 6.894628 6.214199 4.879365 4.609418 6.881782 30 H 7.406212 6.655854 5.267270 4.887401 7.288105 26 27 28 29 30 26 H 0.000000 27 H 2.480938 0.000000 28 H 4.289952 2.469014 0.000000 29 H 7.953953 7.250967 5.127669 0.000000 30 H 8.481957 7.812733 5.627185 1.787831 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.148371 2.450209 -0.841998 2 8 0 0.418601 3.031864 0.264808 3 7 0 -0.714345 2.253590 0.499463 4 6 0 -0.640623 1.147306 -0.143755 5 6 0 0.666283 0.992955 -0.915816 6 1 0 0.473068 0.711272 -1.952199 7 6 0 1.623229 -0.017713 -0.304779 8 6 0 2.339614 -0.888397 -1.127187 9 6 0 3.252953 -1.789442 -0.588874 10 6 0 3.461966 -1.830779 0.785113 11 6 0 2.752641 -0.966788 1.614028 12 6 0 1.839578 -0.068055 1.074251 13 1 0 1.289093 0.596821 1.729911 14 1 0 2.907662 -0.994463 2.686139 15 1 0 4.170725 -2.532688 1.207928 16 1 0 3.798958 -2.458891 -1.243164 17 1 0 2.182794 -0.861702 -2.200696 18 6 0 -1.719742 0.153222 -0.077276 19 6 0 -2.884995 0.410804 0.661826 20 6 0 -3.904979 -0.524991 0.715070 21 6 0 -3.788565 -1.735844 0.033133 22 6 0 -2.640372 -2.000784 -0.702147 23 6 0 -1.613248 -1.064369 -0.757733 24 1 0 -0.720939 -1.292679 -1.325781 25 1 0 -2.538739 -2.939394 -1.233745 26 1 0 -4.588841 -2.464906 0.076638 27 1 0 -4.798368 -0.310956 1.289754 28 1 0 -2.976484 1.352248 1.187189 29 1 0 0.889109 3.005702 -1.748158 30 1 0 2.210906 2.555588 -0.631650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6995647 0.3591444 0.2770215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8351399694 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.78D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000001 -0.000073 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546449580 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014803 -0.000025019 0.000034218 2 8 -0.000049816 0.000004628 -0.000023964 3 7 0.000062685 0.000009491 -0.000034314 4 6 -0.000109961 -0.000014236 0.000023012 5 6 0.000027656 0.000044283 -0.000032539 6 1 -0.000007988 0.000001485 0.000009419 7 6 0.000011551 -0.000027941 -0.000042206 8 6 0.000003368 0.000000226 0.000038263 9 6 -0.000009776 0.000027404 0.000026818 10 6 0.000003552 -0.000025862 -0.000036126 11 6 0.000008705 -0.000049010 0.000020594 12 6 -0.000006599 0.000059139 -0.000003546 13 1 0.000001354 -0.000000304 -0.000006487 14 1 -0.000005545 -0.000004359 -0.000010064 15 1 0.000003605 -0.000006813 0.000003866 16 1 0.000002232 -0.000005331 0.000006437 17 1 -0.000007243 0.000003755 0.000001988 18 6 0.000140788 0.000013889 0.000008699 19 6 -0.000025080 0.000000282 -0.000032618 20 6 -0.000008684 0.000001733 -0.000005444 21 6 -0.000023892 0.000007873 -0.000017450 22 6 0.000013178 -0.000005745 0.000021152 23 6 -0.000046072 -0.000014989 0.000032993 24 1 0.000001138 -0.000000391 0.000007726 25 1 -0.000002006 -0.000003006 0.000009351 26 1 -0.000005515 -0.000004327 0.000000454 27 1 0.000004044 0.000004431 -0.000010154 28 1 0.000005108 0.000004968 -0.000007145 29 1 -0.000003897 0.000006351 0.000007737 30 1 0.000008307 -0.000002606 0.000009330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140788 RMS 0.000027748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063655 RMS 0.000013236 Search for a local minimum. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -8.47D-08 DEPred=-8.46D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.13D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00255 0.00527 0.01622 0.01856 Eigenvalues --- 0.02057 0.02651 0.02732 0.02777 0.02796 Eigenvalues --- 0.02797 0.02808 0.02821 0.02827 0.02840 Eigenvalues --- 0.02841 0.02843 0.02848 0.02849 0.02850 Eigenvalues --- 0.02854 0.02858 0.02871 0.04326 0.04909 Eigenvalues --- 0.05781 0.05942 0.06585 0.10486 0.11332 Eigenvalues --- 0.12098 0.15665 0.15987 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16028 Eigenvalues --- 0.16068 0.21572 0.21994 0.22004 0.22022 Eigenvalues --- 0.22135 0.23162 0.23632 0.24473 0.25043 Eigenvalues --- 0.25219 0.26202 0.29689 0.30526 0.30832 Eigenvalues --- 0.31820 0.31883 0.32308 0.32762 0.33046 Eigenvalues --- 0.33082 0.33113 0.33183 0.33235 0.33301 Eigenvalues --- 0.33316 0.33334 0.33523 0.34732 0.38816 Eigenvalues --- 0.47020 0.50049 0.50163 0.50507 0.50963 Eigenvalues --- 0.55459 0.55625 0.56264 0.56484 0.56544 Eigenvalues --- 0.56796 0.57444 0.67246 0.81503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.51154137D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96169 -1.26530 0.30360 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087779 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73580 -0.00003 -0.00005 -0.00005 -0.00011 2.73570 R2 2.90394 0.00001 -0.00003 0.00008 0.00005 2.90399 R3 2.06743 -0.00001 0.00003 -0.00001 0.00002 2.06744 R4 2.05653 -0.00001 0.00001 -0.00002 -0.00001 2.05652 R5 2.63503 0.00003 -0.00001 0.00008 0.00007 2.63510 R6 2.42226 -0.00005 -0.00001 -0.00002 -0.00003 2.42223 R7 2.88324 -0.00001 0.00010 -0.00007 0.00003 2.88328 R8 2.77547 0.00005 0.00012 0.00006 0.00019 2.77565 R9 2.06211 -0.00001 0.00001 -0.00001 -0.00000 2.06211 R10 2.87248 -0.00003 -0.00005 -0.00005 -0.00009 2.87239 R11 2.63727 -0.00004 -0.00003 -0.00003 -0.00007 2.63720 R12 2.63958 0.00001 0.00002 0.00002 0.00004 2.63962 R13 2.62927 -0.00001 -0.00000 0.00001 0.00000 2.62927 R14 2.05079 -0.00001 0.00001 -0.00001 0.00000 2.05079 R15 2.62749 -0.00005 -0.00004 -0.00003 -0.00008 2.62741 R16 2.04787 -0.00001 0.00001 -0.00001 -0.00000 2.04787 R17 2.62986 -0.00000 -0.00000 0.00002 0.00001 2.62987 R18 2.04736 -0.00001 0.00001 -0.00001 -0.00000 2.04736 R19 2.62717 -0.00005 -0.00005 -0.00004 -0.00009 2.62708 R20 2.04773 -0.00001 0.00001 -0.00001 -0.00000 2.04773 R21 2.04840 -0.00001 0.00001 -0.00001 -0.00000 2.04840 R22 2.65265 -0.00005 -0.00004 -0.00003 -0.00008 2.65257 R23 2.64352 -0.00006 -0.00006 -0.00004 -0.00010 2.64342 R24 2.61774 -0.00002 -0.00003 -0.00000 -0.00003 2.61771 R25 2.04466 -0.00001 0.00001 -0.00001 -0.00001 2.04465 R26 2.63531 -0.00002 -0.00001 -0.00000 -0.00002 2.63529 R27 2.04773 -0.00001 0.00001 -0.00001 -0.00000 2.04773 R28 2.62473 -0.00004 -0.00003 -0.00002 -0.00005 2.62468 R29 2.04743 -0.00001 0.00001 -0.00001 0.00000 2.04743 R30 2.62865 -0.00001 -0.00001 0.00001 -0.00000 2.62865 R31 2.04747 -0.00001 0.00001 -0.00001 -0.00000 2.04746 R32 2.04494 -0.00001 0.00000 -0.00001 -0.00001 2.04494 A1 1.83339 0.00002 -0.00006 0.00013 0.00007 1.83346 A2 1.88575 -0.00001 0.00005 -0.00002 0.00003 1.88578 A3 1.88124 -0.00001 0.00009 -0.00012 -0.00003 1.88121 A4 1.94697 0.00000 -0.00011 0.00007 -0.00005 1.94692 A5 1.99041 -0.00001 0.00004 -0.00005 -0.00001 1.99040 A6 1.92016 0.00000 -0.00000 -0.00001 -0.00001 1.92016 A7 1.89017 -0.00002 0.00008 -0.00022 -0.00014 1.89003 A8 1.92894 0.00001 -0.00010 0.00013 0.00003 1.92897 A9 1.97197 0.00002 0.00002 -0.00001 0.00001 1.97198 A10 2.11669 -0.00001 -0.00008 0.00004 -0.00004 2.11665 A11 2.19418 -0.00001 0.00006 -0.00003 0.00004 2.19421 A12 1.71983 -0.00002 -0.00008 -0.00006 -0.00014 1.71969 A13 1.92406 0.00000 -0.00007 0.00006 -0.00001 1.92404 A14 1.99732 0.00001 0.00005 0.00003 0.00008 1.99740 A15 1.93375 0.00000 0.00000 0.00001 0.00001 1.93376 A16 1.98570 0.00001 -0.00001 -0.00004 -0.00005 1.98565 A17 1.89824 -0.00000 0.00008 0.00001 0.00009 1.89832 A18 2.09565 0.00001 0.00003 0.00002 0.00006 2.09571 A19 2.11571 -0.00001 -0.00001 -0.00002 -0.00003 2.11567 A20 2.07122 -0.00001 -0.00002 -0.00001 -0.00002 2.07120 A21 2.10947 0.00000 0.00001 0.00001 0.00002 2.10949 A22 2.08680 -0.00000 -0.00000 0.00000 0.00000 2.08680 A23 2.08692 -0.00000 -0.00001 -0.00001 -0.00002 2.08690 A24 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A25 2.09117 -0.00000 0.00000 -0.00002 -0.00001 2.09116 A26 2.09731 0.00000 0.00000 0.00002 0.00002 2.09733 A27 2.08693 0.00000 0.00000 -0.00000 0.00000 2.08693 A28 2.09816 0.00000 -0.00000 0.00001 0.00001 2.09817 A29 2.09810 -0.00000 -0.00000 -0.00001 -0.00001 2.09809 A30 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A31 2.09501 -0.00000 -0.00001 -0.00001 -0.00002 2.09499 A32 2.08818 0.00000 0.00001 0.00001 0.00002 2.08820 A33 2.10406 0.00000 0.00001 -0.00000 0.00001 2.10407 A34 2.09025 -0.00000 -0.00002 -0.00001 -0.00003 2.09022 A35 2.08887 0.00000 0.00001 0.00001 0.00002 2.08889 A36 2.10546 -0.00001 -0.00005 -0.00001 -0.00007 2.10539 A37 2.10734 -0.00001 -0.00003 -0.00001 -0.00004 2.10730 A38 2.07035 0.00002 0.00008 0.00002 0.00010 2.07045 A39 2.10308 -0.00001 -0.00005 -0.00001 -0.00006 2.10303 A40 2.07775 0.00000 -0.00001 0.00001 0.00001 2.07776 A41 2.10235 0.00000 0.00006 -0.00001 0.00005 2.10240 A42 2.10168 -0.00000 -0.00001 -0.00001 -0.00001 2.10167 A43 2.08749 0.00001 0.00004 0.00002 0.00006 2.08756 A44 2.09401 -0.00001 -0.00003 -0.00002 -0.00005 2.09396 A45 2.08690 0.00000 0.00002 0.00001 0.00003 2.08694 A46 2.09783 -0.00000 -0.00002 -0.00001 -0.00003 2.09780 A47 2.09845 0.00000 -0.00000 0.00000 0.00000 2.09845 A48 2.09804 -0.00001 -0.00001 -0.00001 -0.00002 2.09802 A49 2.09731 -0.00000 -0.00002 -0.00000 -0.00002 2.09729 A50 2.08784 0.00001 0.00003 0.00001 0.00004 2.08788 A51 2.10632 -0.00001 -0.00005 -0.00000 -0.00005 2.10627 A52 2.09642 0.00000 -0.00001 0.00001 -0.00000 2.09642 A53 2.08038 0.00000 0.00006 -0.00001 0.00005 2.08043 D1 -0.36157 -0.00000 -0.00025 -0.00017 -0.00042 -0.36198 D2 1.71864 0.00001 -0.00038 -0.00003 -0.00042 1.71822 D3 -2.49012 -0.00000 -0.00031 -0.00012 -0.00042 -2.49055 D4 0.34782 0.00001 0.00034 0.00002 0.00036 0.34818 D5 2.37200 0.00000 0.00029 0.00002 0.00030 2.37230 D6 -1.76510 0.00001 0.00038 0.00009 0.00047 -1.76464 D7 -1.69093 0.00000 0.00037 -0.00007 0.00030 -1.69062 D8 0.33325 -0.00000 0.00031 -0.00007 0.00025 0.33350 D9 2.47934 0.00000 0.00040 0.00001 0.00041 2.47975 D10 2.40371 0.00000 0.00044 -0.00007 0.00036 2.40407 D11 -1.85529 -0.00000 0.00038 -0.00007 0.00031 -1.85499 D12 0.29079 0.00000 0.00047 0.00000 0.00047 0.29126 D13 0.21112 0.00000 -0.00003 0.00032 0.00029 0.21142 D14 0.03886 0.00000 0.00030 -0.00035 -0.00005 0.03881 D15 -3.12923 0.00000 0.00027 -0.00027 0.00000 -3.12923 D16 -0.24825 -0.00000 -0.00041 0.00024 -0.00018 -0.24843 D17 -2.26491 0.00001 -0.00030 0.00020 -0.00010 -2.26501 D18 1.87322 0.00000 -0.00040 0.00021 -0.00019 1.87303 D19 2.92123 -0.00000 -0.00038 0.00014 -0.00023 2.92100 D20 0.90457 0.00000 -0.00026 0.00010 -0.00016 0.90441 D21 -1.24048 0.00000 -0.00036 0.00012 -0.00025 -1.24073 D22 0.03695 0.00000 0.00131 0.00002 0.00133 0.03828 D23 -3.11425 0.00000 0.00126 -0.00001 0.00125 -3.11300 D24 -3.13469 0.00001 0.00127 0.00012 0.00139 -3.13330 D25 -0.00270 0.00000 0.00122 0.00009 0.00131 -0.00139 D26 -1.89583 -0.00001 -0.00033 -0.00031 -0.00064 -1.89647 D27 1.20803 -0.00001 -0.00029 -0.00030 -0.00059 1.20744 D28 2.42853 0.00000 -0.00026 -0.00022 -0.00049 2.42804 D29 -0.75080 0.00000 -0.00022 -0.00021 -0.00043 -0.75123 D30 0.26414 -0.00000 -0.00032 -0.00021 -0.00053 0.26361 D31 -2.91518 -0.00000 -0.00028 -0.00020 -0.00048 -2.91566 D32 3.10384 0.00000 0.00013 0.00001 0.00013 3.10397 D33 -0.03688 0.00000 0.00018 0.00004 0.00022 -0.03666 D34 -0.00097 0.00000 0.00008 -0.00000 0.00008 -0.00089 D35 3.14149 0.00000 0.00014 0.00003 0.00017 -3.14152 D36 -3.10236 -0.00000 -0.00009 -0.00000 -0.00009 -3.10245 D37 0.04248 -0.00000 -0.00004 -0.00002 -0.00007 0.04242 D38 0.00201 -0.00000 -0.00004 0.00001 -0.00004 0.00198 D39 -3.13633 -0.00000 0.00000 -0.00001 -0.00001 -3.13634 D40 -0.00006 -0.00000 -0.00006 0.00000 -0.00006 -0.00012 D41 3.13998 -0.00000 -0.00006 -0.00001 -0.00008 3.13990 D42 3.14065 -0.00000 -0.00011 -0.00003 -0.00014 3.14051 D43 -0.00249 -0.00000 -0.00012 -0.00005 -0.00017 -0.00265 D44 0.00008 -0.00000 -0.00001 -0.00001 -0.00002 0.00006 D45 3.13915 -0.00000 -0.00002 -0.00002 -0.00004 3.13911 D46 -3.13996 0.00000 -0.00000 0.00001 0.00000 -3.13995 D47 -0.00089 -0.00000 -0.00002 -0.00000 -0.00002 -0.00091 D48 0.00096 0.00000 0.00005 0.00001 0.00006 0.00102 D49 3.13868 0.00000 0.00010 0.00005 0.00015 3.13883 D50 -3.13811 0.00000 0.00006 0.00002 0.00009 -3.13802 D51 -0.00038 0.00000 0.00011 0.00006 0.00017 -0.00021 D52 -0.00203 -0.00000 -0.00002 -0.00001 -0.00004 -0.00206 D53 3.13631 -0.00000 -0.00007 0.00001 -0.00006 3.13626 D54 -3.13976 -0.00000 -0.00007 -0.00005 -0.00012 -3.13989 D55 -0.00142 -0.00000 -0.00011 -0.00003 -0.00014 -0.00157 D56 3.13379 -0.00000 -0.00002 -0.00002 -0.00004 3.13375 D57 -0.00468 -0.00000 -0.00002 -0.00003 -0.00005 -0.00474 D58 0.00160 0.00000 0.00004 0.00001 0.00004 0.00164 D59 -3.13687 -0.00000 0.00003 -0.00000 0.00003 -3.13684 D60 -3.13306 0.00000 0.00001 0.00003 0.00004 -3.13302 D61 0.02138 0.00000 0.00007 0.00003 0.00011 0.02148 D62 -0.00088 -0.00000 -0.00004 0.00000 -0.00004 -0.00092 D63 -3.12963 0.00000 0.00002 0.00000 0.00003 -3.12960 D64 -0.00147 -0.00000 -0.00002 -0.00001 -0.00003 -0.00150 D65 -3.14122 -0.00000 0.00001 -0.00000 0.00001 -3.14121 D66 3.13696 0.00000 -0.00001 -0.00001 -0.00002 3.13694 D67 -0.00279 0.00000 0.00002 0.00000 0.00003 -0.00276 D68 0.00059 0.00000 0.00000 0.00001 0.00002 0.00060 D69 -3.14080 0.00000 0.00004 0.00004 0.00008 -3.14073 D70 3.14033 0.00000 -0.00003 0.00000 -0.00003 3.14030 D71 -0.00106 0.00000 0.00001 0.00003 0.00004 -0.00103 D72 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 0.00012 D73 3.13904 -0.00000 -0.00001 0.00000 -0.00001 3.13903 D74 3.14152 -0.00000 -0.00005 -0.00003 -0.00007 3.14145 D75 -0.00275 -0.00000 -0.00004 -0.00002 -0.00007 -0.00282 D76 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00005 D77 3.12889 -0.00000 -0.00004 -0.00001 -0.00004 3.12885 D78 -3.13890 0.00000 0.00003 -0.00001 0.00002 -3.13888 D79 -0.01003 -0.00000 -0.00004 -0.00001 -0.00005 -0.01008 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004211 0.001800 NO RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-4.099923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028657 -0.048146 0.019679 2 8 0 0.065760 -0.131505 1.464469 3 7 0 1.400464 -0.142325 1.868067 4 6 0 2.167859 0.173832 0.891269 5 6 0 1.400823 0.514534 -0.382913 6 1 0 1.800169 -0.037972 -1.234983 7 6 0 1.398735 1.996939 -0.718890 8 6 0 1.557591 2.414631 -2.040954 9 6 0 1.513748 3.765062 -2.373024 10 6 0 1.309370 4.718713 -1.382115 11 6 0 1.149742 4.312691 -0.060598 12 6 0 1.195164 2.962969 0.269276 13 1 0 1.074542 2.658551 1.302602 14 1 0 0.992599 5.049754 0.718029 15 1 0 1.276960 5.771282 -1.636746 16 1 0 1.640734 4.070556 -3.404975 17 1 0 1.716513 1.676358 -2.820329 18 6 0 3.627078 0.220653 1.052190 19 6 0 4.223242 -0.125982 2.274792 20 6 0 5.600299 -0.089737 2.420651 21 6 0 6.413569 0.290202 1.353427 22 6 0 5.834360 0.634218 0.138817 23 6 0 4.451951 0.600088 -0.011932 24 1 0 4.017333 0.882812 -0.961767 25 1 0 6.456962 0.933137 -0.696003 26 1 0 7.490274 0.316518 1.471248 27 1 0 6.045343 -0.360594 3.370802 28 1 0 3.591858 -0.424795 3.101078 29 1 0 -0.123104 -1.057455 -0.374270 30 1 0 -0.809743 0.588952 -0.255110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447668 0.000000 3 N 2.303750 1.394434 0.000000 4 C 2.320588 2.200138 1.281790 0.000000 5 C 1.536727 2.369089 2.344862 1.525766 0.000000 6 H 2.170837 3.209979 3.130427 2.168180 1.091221 7 C 2.570014 3.327785 3.356904 2.551055 1.520003 8 C 3.556560 4.582179 4.673667 3.740527 2.526667 9 C 4.740367 5.657407 5.767787 4.896979 3.813034 10 C 5.131101 5.759707 5.848220 5.153758 4.322256 11 C 4.503351 4.822004 4.861048 4.367238 3.820069 12 C 3.238804 3.504256 3.498734 3.018658 2.542141 13 H 3.172692 2.971238 2.875915 2.745608 2.746676 14 H 5.235022 5.316168 5.333538 5.018552 4.684756 15 H 6.178005 6.776978 6.875298 6.206126 5.405630 16 H 5.593814 6.621884 6.753597 5.824091 4.672870 17 H 3.726718 4.934861 5.038707 4.029549 2.718547 18 C 3.753260 3.602357 2.399003 1.468812 2.664976 19 C 4.762997 4.235719 2.851976 2.495722 3.929339 20 C 6.067091 5.616685 4.236357 3.766978 5.085342 21 C 6.531498 6.362770 5.057979 4.272375 5.309691 22 C 5.846880 5.968286 4.822111 3.771123 4.465733 23 C 4.470653 4.685474 3.660212 2.492899 3.074789 24 H 4.211824 4.746619 3.988342 2.712370 2.704963 25 H 6.542035 6.829976 5.770550 4.635988 5.083089 26 H 7.610240 7.438023 6.119950 5.355823 6.368558 27 H 6.894067 6.280287 4.886793 4.633420 6.035544 28 H 4.725811 3.898446 2.530279 2.696180 4.221512 29 H 1.094044 2.067369 2.861259 2.892432 2.189424 30 H 1.088263 2.059737 3.150820 3.217549 2.215508 6 7 8 9 10 6 H 0.000000 7 C 2.137373 0.000000 8 C 2.593009 1.395549 0.000000 9 C 3.979981 2.423974 1.391351 0.000000 10 C 4.784202 2.802839 2.409248 1.390367 0.000000 11 C 4.553076 2.420341 2.773226 2.404103 1.391668 12 C 3.410935 1.396828 2.401914 2.779676 2.413042 13 H 3.773209 2.151572 3.387064 3.863612 3.392214 14 H 5.509209 3.398435 3.856822 3.387718 2.149543 15 H 5.846588 3.886252 3.392527 2.150137 1.083415 16 H 4.649117 3.401985 2.146987 1.083686 2.149854 17 H 2.336504 2.149373 1.085232 2.145666 3.389712 18 C 2.938647 3.355209 4.320169 5.362937 5.615172 19 C 4.265859 4.631065 5.673277 6.639561 6.733104 20 C 5.273265 5.644826 6.520833 7.385031 7.482933 21 C 5.300097 5.688233 6.294088 7.068899 7.290250 22 C 4.314379 4.718838 5.119768 5.897391 6.282664 23 C 2.989135 3.431197 3.973263 4.921875 5.358759 24 H 2.416259 2.856103 3.092159 4.070252 4.714223 25 H 4.787408 5.168931 5.292216 5.938650 6.426433 26 H 6.310836 6.687851 7.206550 7.898717 8.107069 27 H 6.272069 6.623783 7.558366 8.399281 8.415404 28 H 4.707570 5.026603 6.216195 7.199947 7.194752 29 H 2.340758 3.429881 4.202137 5.470921 6.035881 30 H 2.857415 2.659867 3.482328 4.468987 4.776579 11 12 13 14 15 11 C 0.000000 12 C 1.390190 0.000000 13 H 2.144796 1.083966 0.000000 14 H 1.083612 2.144080 2.462984 0.000000 15 H 2.151259 3.395030 4.286004 2.479199 0.000000 16 H 3.388887 3.863341 4.947284 4.286965 2.480208 17 H 3.858445 3.387157 4.286653 4.942047 4.285146 18 C 4.911239 3.747994 3.538572 5.511112 6.600221 19 C 5.882370 4.767911 4.314289 6.296730 7.665405 20 C 6.733901 5.775174 5.411616 7.109443 8.336981 21 C 6.774050 5.962451 5.840964 7.241821 8.085055 22 C 5.959579 5.192518 5.301715 6.578380 7.093091 23 C 4.968941 4.033479 4.167993 5.683264 6.281865 24 H 4.560620 3.715799 4.115901 5.416100 5.644677 25 H 6.323900 5.721757 5.995158 6.986078 7.150179 26 H 7.649725 6.933747 6.831923 8.074072 8.832855 27 H 7.588215 6.647539 6.172645 7.863796 9.241910 28 H 6.197088 5.023962 4.367885 6.511970 8.136160 29 H 5.527838 4.279696 4.249113 6.303643 7.084185 30 H 4.212320 3.151283 3.203160 4.908583 5.754979 16 17 18 19 20 16 H 0.000000 17 H 2.465712 0.000000 18 C 6.215597 4.556945 0.000000 19 C 7.519311 5.957549 1.403682 0.000000 20 C 8.180715 6.758014 2.421286 1.385234 0.000000 21 C 7.727446 6.434594 2.803589 2.412396 1.394535 22 C 6.477143 5.176801 2.424331 2.781365 2.405339 23 C 5.608907 4.065474 1.398837 2.410103 2.777052 24 H 4.666819 3.062310 2.155639 3.396377 3.859065 25 H 6.354367 5.247570 3.401773 3.864824 3.390232 26 H 8.490434 7.321415 3.887041 3.393374 2.153698 27 H 9.216660 7.824196 3.400267 2.139236 1.083612 28 H 8.145170 6.557045 2.148438 1.081981 2.146877 29 H 6.212310 4.103795 4.210963 5.174543 6.442468 30 H 5.296041 3.760954 4.640049 5.678245 6.979179 21 22 23 24 25 21 C 0.000000 22 C 1.388923 0.000000 23 C 2.410016 1.391022 0.000000 24 H 3.384266 2.138848 1.082133 0.000000 25 H 2.148351 1.083472 2.144514 2.454577 0.000000 26 H 1.083452 2.149036 3.392880 4.278033 2.478897 27 H 2.151494 3.388198 3.860660 4.942675 4.287432 28 H 3.395225 3.863329 3.388359 4.289240 4.946779 29 H 6.894143 6.214209 4.879535 4.610098 6.882095 30 H 7.406272 6.655924 5.267322 4.887370 7.288199 26 27 28 29 30 26 H 0.000000 27 H 2.480849 0.000000 28 H 4.289934 2.469101 0.000000 29 H 7.953443 7.249891 5.126329 0.000000 30 H 8.482028 7.812879 5.627235 1.787828 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.147958 2.450243 -0.842297 2 8 0 0.418660 3.031702 0.264849 3 7 0 -0.714270 2.253357 0.499570 4 6 0 -0.640608 1.147121 -0.143704 5 6 0 0.666197 0.992846 -0.915986 6 1 0 0.472846 0.711108 -1.952327 7 6 0 1.623299 -0.017610 -0.304968 8 6 0 2.339240 -0.888735 -1.127236 9 6 0 3.252617 -1.789718 -0.588878 10 6 0 3.462147 -1.830483 0.785006 11 6 0 2.753320 -0.965969 1.613813 12 6 0 1.840211 -0.067370 1.074018 13 1 0 1.290068 0.597885 1.729580 14 1 0 2.908870 -0.993121 2.685860 15 1 0 4.170905 -2.532360 1.207874 16 1 0 3.798218 -2.459568 -1.243092 17 1 0 2.182118 -0.862406 -2.200711 18 6 0 -1.719814 0.152994 -0.077122 19 6 0 -2.885583 0.411303 0.660836 20 6 0 -3.905589 -0.524443 0.714140 21 6 0 -3.788636 -1.735890 0.033372 22 6 0 -2.639907 -2.001504 -0.700780 23 6 0 -1.612747 -1.065134 -0.756420 24 1 0 -0.719967 -1.293917 -1.323530 25 1 0 -2.537905 -2.940601 -1.231442 26 1 0 -4.588982 -2.464876 0.076876 27 1 0 -4.799456 -0.309948 1.287907 28 1 0 -2.977435 1.353231 1.185259 29 1 0 0.888137 3.005682 -1.748340 30 1 0 2.210564 2.555862 -0.632463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6996466 0.3591453 0.2770037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8444440128 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.78D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000103 -0.000018 -0.000019 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546449629 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004697 -0.000013631 -0.000000475 2 8 -0.000013386 0.000000110 -0.000029769 3 7 0.000057618 0.000009402 0.000001340 4 6 -0.000060586 -0.000013357 0.000017909 5 6 0.000018994 0.000016348 -0.000001343 6 1 -0.000005367 0.000004815 0.000008624 7 6 0.000001087 -0.000008543 -0.000026501 8 6 0.000000127 -0.000006770 0.000015102 9 6 -0.000003539 0.000016670 0.000007736 10 6 0.000002833 -0.000005216 -0.000022225 11 6 0.000001411 -0.000020279 0.000015099 12 6 -0.000002015 0.000023918 0.000004183 13 1 -0.000000113 0.000001288 -0.000005792 14 1 -0.000000382 -0.000003933 -0.000006917 15 1 0.000000955 -0.000006491 0.000003045 16 1 0.000000050 -0.000004650 0.000005425 17 1 -0.000001655 0.000003854 0.000003046 18 6 0.000039348 0.000001498 0.000000310 19 6 -0.000016711 0.000002388 -0.000015629 20 6 0.000003297 -0.000001213 0.000004405 21 6 -0.000005039 0.000003399 -0.000006955 22 6 0.000012495 -0.000000309 0.000005129 23 6 -0.000025050 -0.000007623 0.000012971 24 1 0.000003874 -0.000001561 0.000005461 25 1 -0.000004248 -0.000002551 0.000006166 26 1 -0.000005477 -0.000001896 -0.000000210 27 1 -0.000000754 0.000003060 -0.000007270 28 1 0.000005307 0.000002779 -0.000004706 29 1 -0.000001820 0.000008896 0.000008082 30 1 0.000003442 -0.000000403 0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060586 RMS 0.000013611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037198 RMS 0.000006637 Search for a local minimum. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.88D-08 DEPred=-4.10D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.35D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00250 0.00514 0.01643 0.01856 Eigenvalues --- 0.02118 0.02632 0.02730 0.02777 0.02797 Eigenvalues --- 0.02798 0.02807 0.02818 0.02827 0.02837 Eigenvalues --- 0.02840 0.02841 0.02847 0.02849 0.02849 Eigenvalues --- 0.02853 0.02858 0.02867 0.04316 0.04940 Eigenvalues --- 0.05842 0.05947 0.06550 0.10461 0.11371 Eigenvalues --- 0.12308 0.15540 0.15948 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16028 Eigenvalues --- 0.16074 0.20752 0.21993 0.22005 0.22017 Eigenvalues --- 0.22094 0.22925 0.23519 0.24424 0.25020 Eigenvalues --- 0.25063 0.26249 0.29804 0.29890 0.31204 Eigenvalues --- 0.31801 0.31890 0.32343 0.33024 0.33075 Eigenvalues --- 0.33082 0.33162 0.33192 0.33237 0.33315 Eigenvalues --- 0.33330 0.33334 0.33534 0.35721 0.40269 Eigenvalues --- 0.42379 0.50048 0.50162 0.50523 0.50980 Eigenvalues --- 0.54952 0.55588 0.56121 0.56444 0.56498 Eigenvalues --- 0.56770 0.57069 0.60073 0.75183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.68033676D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52252 -0.74274 0.22022 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029526 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73570 -0.00001 -0.00004 -0.00001 -0.00005 2.73565 R2 2.90399 -0.00000 0.00004 -0.00002 0.00001 2.90401 R3 2.06744 -0.00001 -0.00000 -0.00002 -0.00002 2.06742 R4 2.05652 -0.00000 -0.00001 0.00000 -0.00001 2.05651 R5 2.63510 0.00002 0.00005 0.00004 0.00009 2.63518 R6 2.42223 -0.00004 -0.00002 -0.00004 -0.00006 2.42217 R7 2.88328 -0.00000 -0.00001 0.00001 -0.00000 2.88328 R8 2.77565 0.00001 0.00007 -0.00001 0.00006 2.77571 R9 2.06211 -0.00001 -0.00001 -0.00002 -0.00002 2.06208 R10 2.87239 -0.00001 -0.00004 0.00000 -0.00004 2.87235 R11 2.63720 -0.00002 -0.00003 -0.00002 -0.00005 2.63715 R12 2.63962 0.00000 0.00002 0.00000 0.00002 2.63965 R13 2.62927 -0.00000 0.00000 0.00000 0.00001 2.62928 R14 2.05079 -0.00001 -0.00000 -0.00001 -0.00001 2.05078 R15 2.62741 -0.00002 -0.00004 -0.00002 -0.00005 2.62736 R16 2.04787 -0.00001 -0.00000 -0.00001 -0.00001 2.04786 R17 2.62987 0.00000 0.00001 0.00001 0.00002 2.62989 R18 2.04736 -0.00001 -0.00000 -0.00001 -0.00001 2.04734 R19 2.62708 -0.00002 -0.00004 -0.00002 -0.00006 2.62702 R20 2.04773 -0.00001 -0.00001 -0.00001 -0.00001 2.04772 R21 2.04840 -0.00001 -0.00000 -0.00001 -0.00001 2.04839 R22 2.65257 -0.00002 -0.00004 -0.00002 -0.00005 2.65252 R23 2.64342 -0.00003 -0.00005 -0.00002 -0.00007 2.64335 R24 2.61771 -0.00000 -0.00001 -0.00000 -0.00001 2.61770 R25 2.04465 -0.00001 -0.00001 -0.00001 -0.00002 2.04463 R26 2.63529 -0.00001 -0.00001 -0.00001 -0.00001 2.63528 R27 2.04773 -0.00001 -0.00001 -0.00001 -0.00002 2.04771 R28 2.62468 -0.00001 -0.00002 -0.00001 -0.00003 2.62465 R29 2.04743 -0.00001 -0.00000 -0.00001 -0.00001 2.04742 R30 2.62865 0.00000 0.00000 0.00000 0.00001 2.62866 R31 2.04746 -0.00001 -0.00001 -0.00001 -0.00002 2.04745 R32 2.04494 -0.00001 -0.00001 -0.00001 -0.00001 2.04492 A1 1.83346 -0.00001 0.00006 -0.00007 -0.00001 1.83346 A2 1.88578 -0.00000 0.00000 -0.00001 -0.00000 1.88578 A3 1.88121 0.00000 -0.00004 0.00003 -0.00001 1.88121 A4 1.94692 0.00001 0.00001 0.00002 0.00003 1.94695 A5 1.99040 -0.00000 -0.00002 0.00001 -0.00001 1.99038 A6 1.92016 -0.00000 -0.00000 0.00001 0.00001 1.92016 A7 1.89003 0.00001 -0.00008 0.00012 0.00004 1.89007 A8 1.92897 -0.00002 0.00003 -0.00012 -0.00009 1.92888 A9 1.97198 0.00002 0.00001 0.00006 0.00008 1.97205 A10 2.11665 -0.00001 -0.00001 -0.00004 -0.00005 2.11661 A11 2.19421 -0.00001 -0.00001 -0.00002 -0.00003 2.19419 A12 1.71969 -0.00001 -0.00005 0.00001 -0.00004 1.71965 A13 1.92404 -0.00000 -0.00000 -0.00003 -0.00003 1.92401 A14 1.99740 0.00000 0.00004 -0.00001 0.00003 1.99742 A15 1.93376 0.00000 0.00000 -0.00002 -0.00001 1.93375 A16 1.98565 0.00001 -0.00002 0.00005 0.00003 1.98568 A17 1.89832 -0.00000 0.00003 -0.00001 0.00002 1.89834 A18 2.09571 0.00000 0.00003 0.00001 0.00004 2.09575 A19 2.11567 -0.00000 -0.00002 -0.00001 -0.00003 2.11564 A20 2.07120 -0.00000 -0.00001 -0.00000 -0.00001 2.07119 A21 2.10949 0.00000 0.00001 0.00000 0.00001 2.10950 A22 2.08680 0.00000 0.00000 0.00000 0.00001 2.08680 A23 2.08690 -0.00000 -0.00001 -0.00001 -0.00001 2.08689 A24 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A25 2.09116 -0.00000 -0.00001 -0.00001 -0.00002 2.09114 A26 2.09733 0.00000 0.00001 0.00001 0.00002 2.09735 A27 2.08693 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A28 2.09817 0.00000 0.00001 0.00001 0.00002 2.09819 A29 2.09809 -0.00000 -0.00001 -0.00001 -0.00002 2.09807 A30 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A31 2.09499 -0.00000 -0.00001 -0.00001 -0.00002 2.09497 A32 2.08820 0.00000 0.00001 0.00000 0.00001 2.08822 A33 2.10407 -0.00000 0.00000 -0.00000 0.00000 2.10407 A34 2.09022 -0.00000 -0.00001 -0.00000 -0.00001 2.09021 A35 2.08889 0.00000 0.00001 0.00000 0.00001 2.08891 A36 2.10539 -0.00000 -0.00002 -0.00001 -0.00003 2.10537 A37 2.10730 -0.00000 -0.00002 0.00000 -0.00001 2.10729 A38 2.07045 0.00001 0.00004 0.00000 0.00004 2.07049 A39 2.10303 -0.00000 -0.00002 0.00000 -0.00002 2.10301 A40 2.07776 0.00000 0.00001 0.00001 0.00001 2.07777 A41 2.10240 -0.00000 0.00001 -0.00001 0.00000 2.10240 A42 2.10167 -0.00000 -0.00001 -0.00000 -0.00001 2.10166 A43 2.08756 0.00000 0.00003 0.00000 0.00003 2.08759 A44 2.09396 -0.00000 -0.00002 0.00000 -0.00002 2.09393 A45 2.08694 -0.00000 0.00001 -0.00000 0.00001 2.08695 A46 2.09780 -0.00000 -0.00001 -0.00000 -0.00002 2.09779 A47 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A48 2.09802 -0.00000 -0.00001 0.00000 -0.00001 2.09801 A49 2.09729 0.00000 -0.00001 0.00000 -0.00000 2.09729 A50 2.08788 0.00000 0.00002 -0.00001 0.00001 2.08789 A51 2.10627 -0.00000 -0.00001 -0.00000 -0.00002 2.10625 A52 2.09642 0.00000 0.00000 0.00001 0.00002 2.09643 A53 2.08043 -0.00000 0.00001 -0.00001 -0.00000 2.08043 D1 -0.36198 -0.00000 -0.00011 0.00009 -0.00002 -0.36201 D2 1.71822 0.00000 -0.00007 0.00007 -0.00000 1.71822 D3 -2.49055 0.00000 -0.00009 0.00010 0.00000 -2.49055 D4 0.34818 0.00000 0.00006 -0.00001 0.00005 0.34823 D5 2.37230 -0.00000 0.00004 -0.00003 0.00001 2.37231 D6 -1.76464 -0.00000 0.00010 -0.00007 0.00003 -1.76461 D7 -1.69062 0.00000 0.00002 0.00003 0.00005 -1.69057 D8 0.33350 0.00000 -0.00000 0.00001 0.00001 0.33351 D9 2.47975 -0.00000 0.00006 -0.00003 0.00002 2.47977 D10 2.40407 -0.00000 0.00003 -0.00000 0.00003 2.40411 D11 -1.85499 -0.00000 0.00001 -0.00003 -0.00001 -1.85500 D12 0.29126 -0.00000 0.00008 -0.00007 0.00001 0.29127 D13 0.21142 0.00000 0.00013 -0.00017 -0.00004 0.21138 D14 0.03881 0.00000 -0.00011 0.00020 0.00009 0.03890 D15 -3.12923 0.00000 -0.00008 0.00019 0.00011 -3.12912 D16 -0.24843 -0.00000 0.00004 -0.00013 -0.00009 -0.24852 D17 -2.26501 -0.00000 0.00006 -0.00010 -0.00003 -2.26504 D18 1.87303 -0.00000 0.00004 -0.00011 -0.00007 1.87296 D19 2.92100 -0.00000 0.00001 -0.00012 -0.00011 2.92089 D20 0.90441 -0.00000 0.00004 -0.00009 -0.00005 0.90436 D21 -1.24073 -0.00000 0.00002 -0.00010 -0.00009 -1.24082 D22 0.03828 -0.00000 0.00009 -0.00004 0.00005 0.03832 D23 -3.11300 -0.00000 0.00006 -0.00004 0.00002 -3.11298 D24 -3.13330 -0.00000 0.00012 -0.00005 0.00007 -3.13323 D25 -0.00139 -0.00000 0.00009 -0.00005 0.00004 -0.00135 D26 -1.89647 -0.00000 -0.00030 -0.00009 -0.00039 -1.89686 D27 1.20744 -0.00000 -0.00028 -0.00009 -0.00037 1.20707 D28 2.42804 0.00000 -0.00024 -0.00013 -0.00038 2.42767 D29 -0.75123 0.00000 -0.00023 -0.00013 -0.00036 -0.75159 D30 0.26361 -0.00000 -0.00025 -0.00014 -0.00040 0.26321 D31 -2.91566 -0.00000 -0.00024 -0.00015 -0.00038 -2.91605 D32 3.10397 0.00000 0.00004 0.00000 0.00004 3.10401 D33 -0.03666 0.00000 0.00008 -0.00000 0.00007 -0.03659 D34 -0.00089 0.00000 0.00002 0.00000 0.00003 -0.00087 D35 -3.14152 0.00000 0.00006 -0.00000 0.00006 -3.14147 D36 -3.10245 -0.00000 -0.00003 -0.00000 -0.00003 -3.10248 D37 0.04242 -0.00000 -0.00003 -0.00001 -0.00004 0.04238 D38 0.00198 -0.00000 -0.00001 -0.00000 -0.00001 0.00196 D39 -3.13634 -0.00000 -0.00001 -0.00002 -0.00003 -3.13636 D40 -0.00012 -0.00000 -0.00002 -0.00000 -0.00002 -0.00014 D41 3.13990 -0.00000 -0.00003 0.00000 -0.00003 3.13988 D42 3.14051 -0.00000 -0.00005 0.00001 -0.00004 3.14047 D43 -0.00265 -0.00000 -0.00006 0.00001 -0.00005 -0.00271 D44 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 D45 3.13911 -0.00000 -0.00002 0.00000 -0.00001 3.13909 D46 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 D47 -0.00091 0.00000 -0.00001 0.00000 -0.00000 -0.00092 D48 0.00102 0.00000 0.00002 0.00000 0.00002 0.00104 D49 3.13883 0.00000 0.00006 0.00000 0.00006 3.13889 D50 -3.13802 0.00000 0.00003 -0.00000 0.00003 -3.13799 D51 -0.00021 0.00000 0.00007 0.00000 0.00007 -0.00014 D52 -0.00206 -0.00000 -0.00001 0.00000 -0.00001 -0.00208 D53 3.13626 0.00000 -0.00001 0.00001 -0.00000 3.13626 D54 -3.13989 -0.00000 -0.00005 -0.00000 -0.00005 -3.13994 D55 -0.00157 -0.00000 -0.00005 0.00001 -0.00004 -0.00161 D56 3.13375 -0.00000 -0.00003 0.00001 -0.00002 3.13373 D57 -0.00474 -0.00000 -0.00004 -0.00000 -0.00004 -0.00477 D58 0.00164 0.00000 0.00000 0.00000 0.00001 0.00165 D59 -3.13684 -0.00000 -0.00001 -0.00000 -0.00001 -3.13685 D60 -3.13302 0.00000 0.00003 -0.00001 0.00002 -3.13300 D61 0.02148 0.00000 0.00004 -0.00001 0.00003 0.02152 D62 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 D63 -3.12960 -0.00000 0.00001 -0.00000 0.00001 -3.12960 D64 -0.00150 -0.00000 -0.00001 0.00000 -0.00001 -0.00150 D65 -3.14121 -0.00000 -0.00000 -0.00000 -0.00001 -3.14121 D66 3.13694 0.00000 0.00000 0.00001 0.00001 3.13695 D67 -0.00276 0.00000 0.00001 0.00000 0.00001 -0.00275 D68 0.00060 0.00000 0.00001 -0.00000 0.00001 0.00061 D69 -3.14073 0.00000 0.00003 0.00000 0.00003 -3.14069 D70 3.14030 0.00000 0.00000 0.00000 0.00001 3.14031 D71 -0.00103 0.00000 0.00002 0.00001 0.00003 -0.00099 D72 0.00012 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 D73 3.13903 0.00000 -0.00000 0.00000 -0.00000 3.13903 D74 3.14145 -0.00000 -0.00003 -0.00001 -0.00003 3.14142 D75 -0.00282 -0.00000 -0.00002 -0.00000 -0.00003 -0.00285 D76 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D77 3.12885 0.00000 -0.00001 0.00000 -0.00001 3.12884 D78 -3.13888 0.00000 -0.00000 0.00000 0.00000 -3.13887 D79 -0.01008 -0.00000 -0.00001 -0.00000 -0.00001 -0.01009 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.109271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5367 -DE/DX = 0.0 ! ! R3 R(1,29) 1.094 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2818 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5258 -DE/DX = 0.0 ! ! R8 R(4,18) 1.4688 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,7) 1.52 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3968 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0852 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3904 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3917 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3902 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.084 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4037 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3988 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3852 -DE/DX = 0.0 ! ! R25 R(19,28) 1.082 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3945 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3889 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0835 -DE/DX = 0.0 ! ! R30 R(22,23) 1.391 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0835 -DE/DX = 0.0 ! ! R32 R(23,24) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.0498 -DE/DX = 0.0 ! ! A2 A(2,1,29) 108.0474 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.7856 -DE/DX = 0.0 ! ! A4 A(5,1,29) 111.5505 -DE/DX = 0.0 ! ! A5 A(5,1,30) 114.0413 -DE/DX = 0.0 ! ! A6 A(29,1,30) 110.0168 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.2907 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.5219 -DE/DX = 0.0 ! ! A9 A(3,4,5) 112.986 -DE/DX = 0.0 ! ! A10 A(3,4,18) 121.2754 -DE/DX = 0.0 ! ! A11 A(5,4,18) 125.7193 -DE/DX = 0.0 ! ! A12 A(1,5,4) 98.5309 -DE/DX = 0.0 ! ! A13 A(1,5,6) 110.2396 -DE/DX = 0.0 ! ! A14 A(1,5,7) 114.4424 -DE/DX = 0.0 ! ! A15 A(4,5,6) 110.7965 -DE/DX = 0.0 ! ! A16 A(4,5,7) 113.7694 -DE/DX = 0.0 ! ! A17 A(6,5,7) 108.7659 -DE/DX = 0.0 ! ! A18 A(5,7,8) 120.0755 -DE/DX = 0.0 ! ! A19 A(5,7,12) 121.2191 -DE/DX = 0.0 ! ! A20 A(8,7,12) 118.671 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.8648 -DE/DX = 0.0 ! ! A22 A(7,8,17) 119.5647 -DE/DX = 0.0 ! ! A23 A(9,8,17) 119.5706 -DE/DX = 0.0 ! ! A24 A(8,9,10) 120.0173 -DE/DX = 0.0 ! ! A25 A(8,9,16) 119.8144 -DE/DX = 0.0 ! ! A26 A(10,9,16) 120.1682 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.5721 -DE/DX = 0.0 ! ! A28 A(9,10,15) 120.2162 -DE/DX = 0.0 ! ! A29 A(11,10,15) 120.2115 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.3206 -DE/DX = 0.0 ! ! A31 A(10,11,14) 120.034 -DE/DX = 0.0 ! ! A32 A(12,11,14) 119.6451 -DE/DX = 0.0 ! ! A33 A(7,12,11) 120.5542 -DE/DX = 0.0 ! ! A34 A(7,12,13) 119.7608 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.6848 -DE/DX = 0.0 ! ! A36 A(4,18,19) 120.6302 -DE/DX = 0.0 ! ! A37 A(4,18,23) 120.7396 -DE/DX = 0.0 ! ! A38 A(19,18,23) 118.628 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.4946 -DE/DX = 0.0 ! ! A40 A(18,19,28) 119.0466 -DE/DX = 0.0 ! ! A41 A(20,19,28) 120.4585 -DE/DX = 0.0 ! ! A42 A(19,20,21) 120.4169 -DE/DX = 0.0 ! ! A43 A(19,20,27) 119.6082 -DE/DX = 0.0 ! ! A44 A(21,20,27) 119.9748 -DE/DX = 0.0 ! ! A45 A(20,21,22) 119.5726 -DE/DX = 0.0 ! ! A46 A(20,21,26) 120.1952 -DE/DX = 0.0 ! ! A47 A(22,21,26) 120.2322 -DE/DX = 0.0 ! ! A48 A(21,22,23) 120.2075 -DE/DX = 0.0 ! ! A49 A(21,22,25) 120.1658 -DE/DX = 0.0 ! ! A50 A(23,22,25) 119.6265 -DE/DX = 0.0 ! ! A51 A(18,23,22) 120.6803 -DE/DX = 0.0 ! ! A52 A(18,23,24) 120.1158 -DE/DX = 0.0 ! ! A53 A(22,23,24) 119.1998 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -20.7401 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) 98.4468 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -142.6978 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 19.9492 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 135.9229 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -101.1062 -DE/DX = 0.0 ! ! D7 D(29,1,5,4) -96.8655 -DE/DX = 0.0 ! ! D8 D(29,1,5,6) 19.1082 -DE/DX = 0.0 ! ! D9 D(29,1,5,7) 142.0791 -DE/DX = 0.0 ! ! D10 D(30,1,5,4) 137.7433 -DE/DX = 0.0 ! ! D11 D(30,1,5,6) -106.283 -DE/DX = 0.0 ! ! D12 D(30,1,5,7) 16.6879 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 12.1132 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 2.2234 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) -179.2914 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) -14.2339 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -129.7756 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 107.3168 -DE/DX = 0.0 ! ! D19 D(18,4,5,1) 167.3608 -DE/DX = 0.0 ! ! D20 D(18,4,5,6) 51.8191 -DE/DX = 0.0 ! ! D21 D(18,4,5,7) -71.0886 -DE/DX = 0.0 ! ! D22 D(3,4,18,19) 2.1931 -DE/DX = 0.0 ! ! D23 D(3,4,18,23) -178.3618 -DE/DX = 0.0 ! ! D24 D(5,4,18,19) -179.5246 -DE/DX = 0.0 ! ! D25 D(5,4,18,23) -0.0795 -DE/DX = 0.0 ! ! D26 D(1,5,7,8) -108.6596 -DE/DX = 0.0 ! ! D27 D(1,5,7,12) 69.1813 -DE/DX = 0.0 ! ! D28 D(4,5,7,8) 139.1167 -DE/DX = 0.0 ! ! D29 D(4,5,7,12) -43.0424 -DE/DX = 0.0 ! ! D30 D(6,5,7,8) 15.1039 -DE/DX = 0.0 ! ! D31 D(6,5,7,12) -167.0552 -DE/DX = 0.0 ! ! D32 D(5,7,8,9) 177.8445 -DE/DX = 0.0 ! ! D33 D(5,7,8,17) -2.1004 -DE/DX = 0.0 ! ! D34 D(12,7,8,9) -0.0511 -DE/DX = 0.0 ! ! D35 D(12,7,8,17) -179.996 -DE/DX = 0.0 ! ! D36 D(5,7,12,11) -177.7573 -DE/DX = 0.0 ! ! D37 D(5,7,12,13) 2.4305 -DE/DX = 0.0 ! ! D38 D(8,7,12,11) 0.1133 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -179.699 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -0.0068 -DE/DX = 0.0 ! ! D41 D(7,8,9,16) 179.9032 -DE/DX = 0.0 ! ! D42 D(17,8,9,10) 179.938 -DE/DX = 0.0 ! ! D43 D(17,8,9,16) -0.152 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) 0.0037 -DE/DX = 0.0 ! ! D45 D(8,9,10,15) 179.8575 -DE/DX = 0.0 ! ! D46 D(16,9,10,11) -179.906 -DE/DX = 0.0 ! ! D47 D(16,9,10,15) -0.0522 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) 0.0584 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) 179.8416 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -179.7954 -DE/DX = 0.0 ! ! D51 D(15,10,11,14) -0.0122 -DE/DX = 0.0 ! ! D52 D(10,11,12,7) -0.1182 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 179.6942 -DE/DX = 0.0 ! ! D54 D(14,11,12,7) -179.9022 -DE/DX = 0.0 ! ! D55 D(14,11,12,13) -0.0899 -DE/DX = 0.0 ! ! D56 D(4,18,19,20) 179.5507 -DE/DX = 0.0 ! ! D57 D(4,18,19,28) -0.2713 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) 0.0941 -DE/DX = 0.0 ! ! D59 D(23,18,19,28) -179.728 -DE/DX = 0.0 ! ! D60 D(4,18,23,22) -179.5088 -DE/DX = 0.0 ! ! D61 D(4,18,23,24) 1.231 -DE/DX = 0.0 ! ! D62 D(19,18,23,22) -0.0527 -DE/DX = 0.0 ! ! D63 D(19,18,23,24) -179.313 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) -0.0859 -DE/DX = 0.0 ! ! D65 D(18,19,20,27) -179.9778 -DE/DX = 0.0 ! ! D66 D(28,19,20,21) 179.7336 -DE/DX = 0.0 ! ! D67 D(28,19,20,27) -0.1583 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) 0.0345 -DE/DX = 0.0 ! ! D69 D(19,20,21,26) -179.9504 -DE/DX = 0.0 ! ! D70 D(27,20,21,22) 179.926 -DE/DX = 0.0 ! ! D71 D(27,20,21,26) -0.0589 -DE/DX = 0.0 ! ! D72 D(20,21,22,23) 0.007 -DE/DX = 0.0 ! ! D73 D(20,21,22,25) 179.8534 -DE/DX = 0.0 ! ! D74 D(26,21,22,23) 179.9918 -DE/DX = 0.0 ! ! D75 D(26,21,22,25) -0.1617 -DE/DX = 0.0 ! ! D76 D(21,22,23,18) 0.0029 -DE/DX = 0.0 ! ! D77 D(21,22,23,24) 179.2699 -DE/DX = 0.0 ! ! D78 D(25,22,23,18) -179.8444 -DE/DX = 0.0 ! ! D79 D(25,22,23,24) -0.5774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028657 -0.048146 0.019679 2 8 0 0.065760 -0.131505 1.464469 3 7 0 1.400464 -0.142325 1.868067 4 6 0 2.167859 0.173832 0.891269 5 6 0 1.400823 0.514534 -0.382913 6 1 0 1.800169 -0.037972 -1.234983 7 6 0 1.398735 1.996939 -0.718890 8 6 0 1.557591 2.414631 -2.040954 9 6 0 1.513748 3.765062 -2.373024 10 6 0 1.309370 4.718713 -1.382115 11 6 0 1.149742 4.312691 -0.060598 12 6 0 1.195164 2.962969 0.269276 13 1 0 1.074542 2.658551 1.302602 14 1 0 0.992599 5.049754 0.718029 15 1 0 1.276960 5.771282 -1.636746 16 1 0 1.640734 4.070556 -3.404975 17 1 0 1.716513 1.676358 -2.820329 18 6 0 3.627078 0.220653 1.052190 19 6 0 4.223242 -0.125982 2.274792 20 6 0 5.600299 -0.089737 2.420651 21 6 0 6.413569 0.290202 1.353427 22 6 0 5.834360 0.634218 0.138817 23 6 0 4.451951 0.600088 -0.011932 24 1 0 4.017333 0.882812 -0.961767 25 1 0 6.456962 0.933137 -0.696003 26 1 0 7.490274 0.316518 1.471248 27 1 0 6.045343 -0.360594 3.370802 28 1 0 3.591858 -0.424795 3.101078 29 1 0 -0.123104 -1.057455 -0.374270 30 1 0 -0.809743 0.588952 -0.255110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447668 0.000000 3 N 2.303750 1.394434 0.000000 4 C 2.320588 2.200138 1.281790 0.000000 5 C 1.536727 2.369089 2.344862 1.525766 0.000000 6 H 2.170837 3.209979 3.130427 2.168180 1.091221 7 C 2.570014 3.327785 3.356904 2.551055 1.520003 8 C 3.556560 4.582179 4.673667 3.740527 2.526667 9 C 4.740367 5.657407 5.767787 4.896979 3.813034 10 C 5.131101 5.759707 5.848220 5.153758 4.322256 11 C 4.503351 4.822004 4.861048 4.367238 3.820069 12 C 3.238804 3.504256 3.498734 3.018658 2.542141 13 H 3.172692 2.971238 2.875915 2.745608 2.746676 14 H 5.235022 5.316168 5.333538 5.018552 4.684756 15 H 6.178005 6.776978 6.875298 6.206126 5.405630 16 H 5.593814 6.621884 6.753597 5.824091 4.672870 17 H 3.726718 4.934861 5.038707 4.029549 2.718547 18 C 3.753260 3.602357 2.399003 1.468812 2.664976 19 C 4.762997 4.235719 2.851976 2.495722 3.929339 20 C 6.067091 5.616685 4.236357 3.766978 5.085342 21 C 6.531498 6.362770 5.057979 4.272375 5.309691 22 C 5.846880 5.968286 4.822111 3.771123 4.465733 23 C 4.470653 4.685474 3.660212 2.492899 3.074789 24 H 4.211824 4.746619 3.988342 2.712370 2.704963 25 H 6.542035 6.829976 5.770550 4.635988 5.083089 26 H 7.610240 7.438023 6.119950 5.355823 6.368558 27 H 6.894067 6.280287 4.886793 4.633420 6.035544 28 H 4.725811 3.898446 2.530279 2.696180 4.221512 29 H 1.094044 2.067369 2.861259 2.892432 2.189424 30 H 1.088263 2.059737 3.150820 3.217549 2.215508 6 7 8 9 10 6 H 0.000000 7 C 2.137373 0.000000 8 C 2.593009 1.395549 0.000000 9 C 3.979981 2.423974 1.391351 0.000000 10 C 4.784202 2.802839 2.409248 1.390367 0.000000 11 C 4.553076 2.420341 2.773226 2.404103 1.391668 12 C 3.410935 1.396828 2.401914 2.779676 2.413042 13 H 3.773209 2.151572 3.387064 3.863612 3.392214 14 H 5.509209 3.398435 3.856822 3.387718 2.149543 15 H 5.846588 3.886252 3.392527 2.150137 1.083415 16 H 4.649117 3.401985 2.146987 1.083686 2.149854 17 H 2.336504 2.149373 1.085232 2.145666 3.389712 18 C 2.938647 3.355209 4.320169 5.362937 5.615172 19 C 4.265859 4.631065 5.673277 6.639561 6.733104 20 C 5.273265 5.644826 6.520833 7.385031 7.482933 21 C 5.300097 5.688233 6.294088 7.068899 7.290250 22 C 4.314379 4.718838 5.119768 5.897391 6.282664 23 C 2.989135 3.431197 3.973263 4.921875 5.358759 24 H 2.416259 2.856103 3.092159 4.070252 4.714223 25 H 4.787408 5.168931 5.292216 5.938650 6.426433 26 H 6.310836 6.687851 7.206550 7.898717 8.107069 27 H 6.272069 6.623783 7.558366 8.399281 8.415404 28 H 4.707570 5.026603 6.216195 7.199947 7.194752 29 H 2.340758 3.429881 4.202137 5.470921 6.035881 30 H 2.857415 2.659867 3.482328 4.468987 4.776579 11 12 13 14 15 11 C 0.000000 12 C 1.390190 0.000000 13 H 2.144796 1.083966 0.000000 14 H 1.083612 2.144080 2.462984 0.000000 15 H 2.151259 3.395030 4.286004 2.479199 0.000000 16 H 3.388887 3.863341 4.947284 4.286965 2.480208 17 H 3.858445 3.387157 4.286653 4.942047 4.285146 18 C 4.911239 3.747994 3.538572 5.511112 6.600221 19 C 5.882370 4.767911 4.314289 6.296730 7.665405 20 C 6.733901 5.775174 5.411616 7.109443 8.336981 21 C 6.774050 5.962451 5.840964 7.241821 8.085055 22 C 5.959579 5.192518 5.301715 6.578380 7.093091 23 C 4.968941 4.033479 4.167993 5.683264 6.281865 24 H 4.560620 3.715799 4.115901 5.416100 5.644677 25 H 6.323900 5.721757 5.995158 6.986078 7.150179 26 H 7.649725 6.933747 6.831923 8.074072 8.832855 27 H 7.588215 6.647539 6.172645 7.863796 9.241910 28 H 6.197088 5.023962 4.367885 6.511970 8.136160 29 H 5.527838 4.279696 4.249113 6.303643 7.084185 30 H 4.212320 3.151283 3.203160 4.908583 5.754979 16 17 18 19 20 16 H 0.000000 17 H 2.465712 0.000000 18 C 6.215597 4.556945 0.000000 19 C 7.519311 5.957549 1.403682 0.000000 20 C 8.180715 6.758014 2.421286 1.385234 0.000000 21 C 7.727446 6.434594 2.803589 2.412396 1.394535 22 C 6.477143 5.176801 2.424331 2.781365 2.405339 23 C 5.608907 4.065474 1.398837 2.410103 2.777052 24 H 4.666819 3.062310 2.155639 3.396377 3.859065 25 H 6.354367 5.247570 3.401773 3.864824 3.390232 26 H 8.490434 7.321415 3.887041 3.393374 2.153698 27 H 9.216660 7.824196 3.400267 2.139236 1.083612 28 H 8.145170 6.557045 2.148438 1.081981 2.146877 29 H 6.212310 4.103795 4.210963 5.174543 6.442468 30 H 5.296041 3.760954 4.640049 5.678245 6.979179 21 22 23 24 25 21 C 0.000000 22 C 1.388923 0.000000 23 C 2.410016 1.391022 0.000000 24 H 3.384266 2.138848 1.082133 0.000000 25 H 2.148351 1.083472 2.144514 2.454577 0.000000 26 H 1.083452 2.149036 3.392880 4.278033 2.478897 27 H 2.151494 3.388198 3.860660 4.942675 4.287432 28 H 3.395225 3.863329 3.388359 4.289240 4.946779 29 H 6.894143 6.214209 4.879535 4.610098 6.882095 30 H 7.406272 6.655924 5.267322 4.887370 7.288199 26 27 28 29 30 26 H 0.000000 27 H 2.480849 0.000000 28 H 4.289934 2.469101 0.000000 29 H 7.953443 7.249891 5.126329 0.000000 30 H 8.482028 7.812879 5.627235 1.787828 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.147958 2.450243 -0.842297 2 8 0 0.418660 3.031702 0.264849 3 7 0 -0.714270 2.253357 0.499570 4 6 0 -0.640608 1.147121 -0.143704 5 6 0 0.666197 0.992846 -0.915986 6 1 0 0.472846 0.711108 -1.952327 7 6 0 1.623299 -0.017610 -0.304968 8 6 0 2.339240 -0.888735 -1.127236 9 6 0 3.252617 -1.789718 -0.588878 10 6 0 3.462147 -1.830483 0.785006 11 6 0 2.753320 -0.965969 1.613813 12 6 0 1.840211 -0.067370 1.074018 13 1 0 1.290068 0.597885 1.729580 14 1 0 2.908870 -0.993121 2.685860 15 1 0 4.170905 -2.532360 1.207874 16 1 0 3.798218 -2.459568 -1.243092 17 1 0 2.182118 -0.862406 -2.200711 18 6 0 -1.719814 0.152994 -0.077122 19 6 0 -2.885583 0.411303 0.660836 20 6 0 -3.905589 -0.524443 0.714140 21 6 0 -3.788636 -1.735890 0.033372 22 6 0 -2.639907 -2.001504 -0.700780 23 6 0 -1.612747 -1.065134 -0.756420 24 1 0 -0.719967 -1.293917 -1.323530 25 1 0 -2.537905 -2.940601 -1.231442 26 1 0 -4.588982 -2.464876 0.076876 27 1 0 -4.799456 -0.309948 1.287907 28 1 0 -2.977435 1.353231 1.185259 29 1 0 0.888137 3.005682 -1.748340 30 1 0 2.210564 2.555862 -0.632463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6996466 0.3591453 0.2770037 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16985 -14.36567 -10.23167 -10.22178 -10.20822 Alpha occ. eigenvalues -- -10.19753 -10.19556 -10.18481 -10.18446 -10.18402 Alpha occ. eigenvalues -- -10.18285 -10.18224 -10.18195 -10.18164 -10.18092 Alpha occ. eigenvalues -- -10.18065 -10.17966 -1.10343 -0.89138 -0.87353 Alpha occ. eigenvalues -- -0.85572 -0.81343 -0.76381 -0.75937 -0.75746 Alpha occ. eigenvalues -- -0.74251 -0.65606 -0.63761 -0.62112 -0.61558 Alpha occ. eigenvalues -- -0.59501 -0.56970 -0.53752 -0.53390 -0.49969 Alpha occ. eigenvalues -- -0.49156 -0.48343 -0.46372 -0.46272 -0.45726 Alpha occ. eigenvalues -- -0.43649 -0.43267 -0.43115 -0.41839 -0.40943 Alpha occ. eigenvalues -- -0.39682 -0.38328 -0.37317 -0.36565 -0.36097 Alpha occ. eigenvalues -- -0.35760 -0.35500 -0.34848 -0.30550 -0.28921 Alpha occ. eigenvalues -- -0.26715 -0.26686 -0.25926 -0.23247 Alpha virt. eigenvalues -- -0.05735 -0.02745 -0.02614 -0.01867 -0.00647 Alpha virt. eigenvalues -- 0.00721 0.00900 0.01731 0.02588 0.02847 Alpha virt. eigenvalues -- 0.03102 0.03450 0.04040 0.04433 0.05037 Alpha virt. eigenvalues -- 0.05312 0.05599 0.06337 0.06926 0.07197 Alpha virt. eigenvalues -- 0.07477 0.08570 0.08714 0.09415 0.09687 Alpha virt. eigenvalues -- 0.09983 0.10609 0.11212 0.11913 0.12051 Alpha virt. eigenvalues -- 0.12678 0.12820 0.12962 0.13171 0.13579 Alpha virt. eigenvalues -- 0.14283 0.14428 0.14727 0.15404 0.15582 Alpha virt. eigenvalues -- 0.15894 0.16278 0.16618 0.17045 0.17532 Alpha virt. eigenvalues -- 0.17756 0.17923 0.18040 0.19005 0.19076 Alpha virt. eigenvalues -- 0.19497 0.19737 0.19896 0.20160 0.20493 Alpha virt. eigenvalues -- 0.20792 0.21170 0.21647 0.21855 0.22193 Alpha virt. eigenvalues -- 0.22397 0.22734 0.23004 0.23363 0.23545 Alpha virt. eigenvalues -- 0.24001 0.24215 0.24494 0.24697 0.25232 Alpha virt. eigenvalues -- 0.25770 0.25988 0.26685 0.26840 0.27333 Alpha virt. eigenvalues -- 0.27754 0.28392 0.28576 0.29219 0.29842 Alpha virt. eigenvalues -- 0.30023 0.30517 0.30929 0.31427 0.31670 Alpha virt. eigenvalues -- 0.32296 0.32472 0.32925 0.33382 0.34400 Alpha virt. eigenvalues -- 0.34932 0.35035 0.35519 0.36143 0.36947 Alpha virt. eigenvalues -- 0.38466 0.39929 0.40380 0.42445 0.43104 Alpha virt. eigenvalues -- 0.43683 0.46909 0.47097 0.48013 0.48968 Alpha virt. eigenvalues -- 0.49309 0.49876 0.50094 0.50890 0.51082 Alpha virt. eigenvalues -- 0.51473 0.51855 0.52014 0.52170 0.53364 Alpha virt. eigenvalues -- 0.53773 0.54470 0.54864 0.55101 0.56077 Alpha virt. eigenvalues -- 0.56521 0.57123 0.58096 0.58774 0.58960 Alpha virt. eigenvalues -- 0.59803 0.60992 0.61269 0.62166 0.62607 Alpha virt. eigenvalues -- 0.62832 0.63303 0.63656 0.63857 0.64289 Alpha virt. eigenvalues -- 0.64465 0.64984 0.65736 0.65982 0.66363 Alpha virt. eigenvalues -- 0.67154 0.67798 0.68349 0.68866 0.69510 Alpha virt. eigenvalues -- 0.70249 0.70327 0.71076 0.71354 0.72253 Alpha virt. eigenvalues -- 0.73389 0.73583 0.74183 0.74402 0.75915 Alpha virt. eigenvalues -- 0.76036 0.76525 0.77022 0.77543 0.78498 Alpha virt. eigenvalues -- 0.79096 0.79827 0.80060 0.80556 0.81083 Alpha virt. eigenvalues -- 0.81338 0.81527 0.82011 0.82784 0.83334 Alpha virt. eigenvalues -- 0.83450 0.83611 0.84408 0.84987 0.86642 Alpha virt. eigenvalues -- 0.86908 0.88193 0.88408 0.90315 0.91056 Alpha virt. eigenvalues -- 0.91825 0.92259 0.94215 0.95354 0.96277 Alpha virt. eigenvalues -- 0.97672 0.98196 0.98832 0.99834 1.02326 Alpha virt. eigenvalues -- 1.03015 1.05373 1.06057 1.06518 1.06699 Alpha virt. eigenvalues -- 1.09848 1.11436 1.11924 1.12949 1.13315 Alpha virt. eigenvalues -- 1.15008 1.15454 1.16704 1.18048 1.18691 Alpha virt. eigenvalues -- 1.19553 1.20618 1.21251 1.22199 1.23175 Alpha virt. eigenvalues -- 1.23372 1.24093 1.24827 1.25649 1.26534 Alpha virt. eigenvalues -- 1.27319 1.27369 1.29171 1.30963 1.32148 Alpha virt. eigenvalues -- 1.32856 1.33717 1.33991 1.34318 1.34791 Alpha virt. eigenvalues -- 1.35295 1.36073 1.37123 1.37335 1.37717 Alpha virt. eigenvalues -- 1.39807 1.40955 1.41639 1.43161 1.44547 Alpha virt. eigenvalues -- 1.46199 1.48548 1.48565 1.49409 1.50717 Alpha virt. eigenvalues -- 1.51993 1.53035 1.53706 1.54048 1.56004 Alpha virt. eigenvalues -- 1.56877 1.58345 1.59040 1.59334 1.60644 Alpha virt. eigenvalues -- 1.62061 1.63368 1.64510 1.66056 1.67328 Alpha virt. eigenvalues -- 1.68892 1.69937 1.71427 1.72633 1.74014 Alpha virt. eigenvalues -- 1.76056 1.77385 1.78695 1.79310 1.80210 Alpha virt. eigenvalues -- 1.83068 1.85536 1.89017 1.90252 1.92006 Alpha virt. eigenvalues -- 1.93657 1.93730 1.95639 1.98751 1.98960 Alpha virt. eigenvalues -- 2.00681 2.01279 2.02913 2.08108 2.10225 Alpha virt. eigenvalues -- 2.12975 2.18361 2.19533 2.22346 2.22755 Alpha virt. eigenvalues -- 2.23665 2.25207 2.27105 2.29967 2.33195 Alpha virt. eigenvalues -- 2.34353 2.34597 2.34940 2.36493 2.38279 Alpha virt. eigenvalues -- 2.40274 2.48123 2.50349 2.52085 2.56077 Alpha virt. eigenvalues -- 2.58803 2.61763 2.64540 2.65182 2.66213 Alpha virt. eigenvalues -- 2.66522 2.66776 2.67321 2.68826 2.72696 Alpha virt. eigenvalues -- 2.74739 2.75118 2.75438 2.76834 2.77387 Alpha virt. eigenvalues -- 2.78651 2.79189 2.82020 2.83803 2.84063 Alpha virt. eigenvalues -- 2.84326 2.84359 2.86714 2.87710 2.88562 Alpha virt. eigenvalues -- 2.90405 2.91622 2.92402 2.94030 2.97580 Alpha virt. eigenvalues -- 2.98424 2.99105 3.02897 3.05141 3.06503 Alpha virt. eigenvalues -- 3.08848 3.09818 3.10444 3.11604 3.12779 Alpha virt. eigenvalues -- 3.13537 3.14970 3.16024 3.17412 3.17872 Alpha virt. eigenvalues -- 3.19654 3.20108 3.21649 3.25586 3.26042 Alpha virt. eigenvalues -- 3.26765 3.28251 3.28917 3.29416 3.30106 Alpha virt. eigenvalues -- 3.30782 3.32185 3.32692 3.33888 3.35314 Alpha virt. eigenvalues -- 3.35950 3.37050 3.38565 3.39761 3.40877 Alpha virt. eigenvalues -- 3.42201 3.42809 3.43322 3.44340 3.46126 Alpha virt. eigenvalues -- 3.47986 3.48610 3.50012 3.50885 3.52624 Alpha virt. eigenvalues -- 3.53590 3.54637 3.55723 3.57117 3.57947 Alpha virt. eigenvalues -- 3.58114 3.58651 3.59223 3.59744 3.60810 Alpha virt. eigenvalues -- 3.61345 3.62086 3.63615 3.63828 3.64998 Alpha virt. eigenvalues -- 3.65993 3.66497 3.68754 3.68839 3.71286 Alpha virt. eigenvalues -- 3.73145 3.74929 3.75167 3.76057 3.76663 Alpha virt. eigenvalues -- 3.77279 3.77620 3.78845 3.79673 3.80937 Alpha virt. eigenvalues -- 3.83324 3.84157 3.85721 3.87724 3.89763 Alpha virt. eigenvalues -- 3.90711 3.91621 3.91854 3.93818 3.94558 Alpha virt. eigenvalues -- 3.95159 3.95765 3.96439 3.97079 3.99062 Alpha virt. eigenvalues -- 4.00266 4.02238 4.05654 4.07700 4.12231 Alpha virt. eigenvalues -- 4.13155 4.14498 4.15344 4.17765 4.26200 Alpha virt. eigenvalues -- 4.31312 4.36843 4.42920 4.52298 4.54566 Alpha virt. eigenvalues -- 4.56036 4.58764 4.60165 4.65763 4.69006 Alpha virt. eigenvalues -- 4.76883 4.82749 4.83354 4.90799 4.95464 Alpha virt. eigenvalues -- 5.00334 5.04047 5.09980 5.19684 5.26188 Alpha virt. eigenvalues -- 5.29476 5.30410 5.44674 5.57487 5.86958 Alpha virt. eigenvalues -- 6.94821 7.04079 7.12903 7.21233 7.49191 Alpha virt. eigenvalues -- 23.68348 23.71304 23.89542 23.95791 24.00158 Alpha virt. eigenvalues -- 24.00868 24.04254 24.05889 24.09654 24.11132 Alpha virt. eigenvalues -- 24.12279 24.15228 24.15892 24.20836 24.24703 Alpha virt. eigenvalues -- 35.66976 50.00704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.288021 0.193590 -0.075693 -0.357555 0.534358 -0.043712 2 O 0.193590 7.743660 0.112572 0.046224 -0.027280 0.009126 3 N -0.075693 0.112572 7.367827 -0.064588 0.033522 -0.009697 4 C -0.357555 0.046224 -0.064588 9.745287 -1.970767 0.021751 5 C 0.534358 -0.027280 0.033522 -1.970767 15.355208 0.339294 6 H -0.043712 0.009126 -0.009697 0.021751 0.339294 0.619856 7 C -0.292458 -0.119691 0.051321 0.337623 -5.371438 -0.102610 8 C 0.425662 -0.050360 0.079517 -0.392843 0.794732 0.058371 9 C -0.050990 0.006708 0.003873 -0.257941 0.359634 0.012725 10 C 0.023974 -0.002879 -0.002656 0.105906 -0.196408 -0.000094 11 C -0.169999 0.094068 0.072036 -0.691773 1.967352 0.001558 12 C -0.351499 0.093528 -0.187193 1.270018 -1.021770 -0.026921 13 H 0.002804 -0.002153 -0.006439 0.031034 0.001191 -0.000161 14 H 0.000252 -0.000030 0.000011 0.000078 0.002195 0.000029 15 H -0.000004 0.000001 -0.000005 -0.000066 0.003135 -0.000006 16 H 0.000374 -0.000002 -0.000013 0.001469 0.004951 -0.000087 17 H 0.004588 -0.000047 0.000090 0.002754 -0.017582 0.007940 18 C -0.388879 -0.030246 0.011296 -1.182816 -3.835794 0.028341 19 C 0.224884 0.055417 -0.023751 2.122217 -0.946042 0.021806 20 C 0.041545 -0.061222 0.176112 -1.020252 0.001340 -0.004605 21 C 0.001325 0.000261 -0.008220 -0.145841 -0.135841 0.000615 22 C -0.130899 -0.000650 0.008629 -0.360144 0.336168 -0.007210 23 C -0.359530 -0.039782 0.022344 -1.781724 -0.010580 -0.009521 24 H 0.009115 -0.000210 -0.000260 -0.005566 0.053848 -0.001795 25 H 0.000009 -0.000000 -0.000018 0.003714 -0.000170 0.000039 26 H -0.000020 0.000000 0.000023 -0.000495 -0.000061 -0.000000 27 H 0.000098 0.000002 -0.000067 0.007728 0.001216 0.000000 28 H 0.001264 -0.001961 0.006911 0.005179 0.004066 -0.000011 29 H 0.333430 -0.048800 -0.006434 -0.064176 0.200115 -0.014411 30 H 0.462483 -0.038670 -0.007420 0.142522 -0.305825 0.005419 7 8 9 10 11 12 1 C -0.292458 0.425662 -0.050990 0.023974 -0.169999 -0.351499 2 O -0.119691 -0.050360 0.006708 -0.002879 0.094068 0.093528 3 N 0.051321 0.079517 0.003873 -0.002656 0.072036 -0.187193 4 C 0.337623 -0.392843 -0.257941 0.105906 -0.691773 1.270018 5 C -5.371438 0.794732 0.359634 -0.196408 1.967352 -1.021770 6 H -0.102610 0.058371 0.012725 -0.000094 0.001558 -0.026921 7 C 13.295402 -2.276145 0.361129 -0.984859 -0.918313 -1.191515 8 C -2.276145 12.120855 -1.107513 0.806748 -2.601125 -2.112901 9 C 0.361129 -1.107513 6.553391 -0.169444 1.747937 -1.386291 10 C -0.984859 0.806748 -0.169444 5.599304 -0.497756 1.020569 11 C -0.918313 -2.601125 1.747937 -0.497756 11.835664 -4.060056 12 C -1.191515 -2.112901 -1.386291 1.020569 -4.060056 14.243938 13 H -0.039182 0.035313 -0.017056 0.023873 -0.134383 0.453391 14 H 0.043054 -0.000036 0.023533 -0.084345 0.424272 -0.072524 15 H -0.006254 0.029313 -0.074898 0.433911 -0.071243 0.023553 16 H 0.009734 -0.024149 0.399474 -0.064529 0.019223 -0.009952 17 H -0.070650 0.430455 -0.060734 0.022644 0.000383 0.022445 18 C 1.787080 -0.247389 -0.116673 0.043299 -0.547598 0.034707 19 C 0.023153 0.085166 -0.000674 0.021603 -0.131960 -0.023122 20 C 0.092052 0.094697 -0.002792 -0.000621 -0.021068 -0.160550 21 C 0.021470 0.007368 -0.006450 0.002665 -0.021692 0.014524 22 C -0.054005 -0.129053 0.069140 -0.046107 0.165245 -0.011893 23 C -0.021976 0.220776 -0.069582 0.031956 -0.089448 0.249220 24 H -0.061766 0.034239 0.002227 -0.001060 0.002953 -0.021917 25 H 0.000198 0.001439 0.000192 -0.000016 -0.000195 -0.001750 26 H 0.000013 0.000079 -0.000007 0.000003 -0.000026 -0.000134 27 H 0.000004 0.000029 0.000007 -0.000005 -0.000008 -0.000159 28 H 0.005812 0.001244 0.000016 -0.000048 -0.000538 -0.005810 29 H -0.077012 0.046504 0.004794 -0.001059 0.007234 -0.025926 30 H 0.091627 -0.058528 -0.008404 0.003547 -0.028036 0.059687 13 14 15 16 17 18 1 C 0.002804 0.000252 -0.000004 0.000374 0.004588 -0.388879 2 O -0.002153 -0.000030 0.000001 -0.000002 -0.000047 -0.030246 3 N -0.006439 0.000011 -0.000005 -0.000013 0.000090 0.011296 4 C 0.031034 0.000078 -0.000066 0.001469 0.002754 -1.182816 5 C 0.001191 0.002195 0.003135 0.004951 -0.017582 -3.835794 6 H -0.000161 0.000029 -0.000006 -0.000087 0.007940 0.028341 7 C -0.039182 0.043054 -0.006254 0.009734 -0.070650 1.787080 8 C 0.035313 -0.000036 0.029313 -0.024149 0.430455 -0.247389 9 C -0.017056 0.023533 -0.074898 0.399474 -0.060734 -0.116673 10 C 0.023873 -0.084345 0.433911 -0.064529 0.022644 0.043299 11 C -0.134383 0.424272 -0.071243 0.019223 0.000383 -0.547598 12 C 0.453391 -0.072524 0.023553 -0.009952 0.022445 0.034707 13 H 0.543266 -0.005286 -0.000402 0.000098 -0.000419 -0.001421 14 H -0.005286 0.585776 -0.005545 -0.000429 0.000105 0.000375 15 H -0.000402 -0.005545 0.589352 -0.005560 -0.000452 -0.000415 16 H 0.000098 -0.000429 -0.005560 0.589927 -0.006178 0.000300 17 H -0.000419 0.000105 -0.000452 -0.006178 0.584257 -0.000773 18 C -0.001421 0.000375 -0.000415 0.000300 -0.000773 11.047405 19 C -0.000942 -0.000101 -0.000046 0.000028 -0.000505 -2.467932 20 C -0.001916 0.000030 -0.000003 -0.000001 0.000066 0.632427 21 C 0.000030 0.000008 0.000003 0.000003 -0.000007 -0.702449 22 C -0.001024 -0.000222 -0.000002 -0.000240 -0.002431 0.497580 23 C -0.001803 0.000138 0.000041 -0.000131 -0.001299 0.667339 24 H -0.000058 0.000001 0.000001 0.000006 -0.000099 -0.110135 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.035821 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.004442 27 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.014004 28 H 0.000015 -0.000000 0.000000 -0.000000 0.000000 -0.106766 29 H -0.000322 -0.000001 0.000000 -0.000003 -0.000149 -0.038142 30 H 0.000660 0.000017 -0.000002 0.000005 0.000402 0.034569 19 20 21 22 23 24 1 C 0.224884 0.041545 0.001325 -0.130899 -0.359530 0.009115 2 O 0.055417 -0.061222 0.000261 -0.000650 -0.039782 -0.000210 3 N -0.023751 0.176112 -0.008220 0.008629 0.022344 -0.000260 4 C 2.122217 -1.020252 -0.145841 -0.360144 -1.781724 -0.005566 5 C -0.946042 0.001340 -0.135841 0.336168 -0.010580 0.053848 6 H 0.021806 -0.004605 0.000615 -0.007210 -0.009521 -0.001795 7 C 0.023153 0.092052 0.021470 -0.054005 -0.021976 -0.061766 8 C 0.085166 0.094697 0.007368 -0.129053 0.220776 0.034239 9 C -0.000674 -0.002792 -0.006450 0.069140 -0.069582 0.002227 10 C 0.021603 -0.000621 0.002665 -0.046107 0.031956 -0.001060 11 C -0.131960 -0.021068 -0.021692 0.165245 -0.089448 0.002953 12 C -0.023122 -0.160550 0.014524 -0.011893 0.249220 -0.021917 13 H -0.000942 -0.001916 0.000030 -0.001024 -0.001803 -0.000058 14 H -0.000101 0.000030 0.000008 -0.000222 0.000138 0.000001 15 H -0.000046 -0.000003 0.000003 -0.000002 0.000041 0.000001 16 H 0.000028 -0.000001 0.000003 -0.000240 -0.000131 0.000006 17 H -0.000505 0.000066 -0.000007 -0.002431 -0.001299 -0.000099 18 C -2.467932 0.632427 -0.702449 0.497580 0.667339 -0.110135 19 C 13.793423 -3.421357 0.505556 -1.776919 -2.443760 0.018815 20 C -3.421357 8.540876 0.244185 0.746573 0.209184 -0.008453 21 C 0.505556 0.244185 5.530323 -0.169345 0.560533 0.030882 22 C -1.776919 0.746573 -0.169345 9.360368 -2.276914 -0.088374 23 C -2.443760 0.209184 0.560533 -2.276914 11.166653 0.474220 24 H 0.018815 -0.008453 0.030882 -0.088374 0.474220 0.577316 25 H -0.005598 0.019321 -0.079029 0.414198 -0.051480 -0.005639 26 H 0.014367 -0.061304 0.423015 -0.056839 0.013868 -0.000447 27 H -0.048617 0.422232 -0.072594 0.018902 -0.006218 0.000110 28 H 0.480500 -0.081188 0.034088 -0.017057 0.019297 -0.000424 29 H -0.013327 -0.001345 0.000014 0.003340 0.019811 0.000033 30 H 0.003768 -0.000416 0.000139 -0.000784 -0.003446 -0.000052 25 26 27 28 29 30 1 C 0.000009 -0.000020 0.000098 0.001264 0.333430 0.462483 2 O -0.000000 0.000000 0.000002 -0.001961 -0.048800 -0.038670 3 N -0.000018 0.000023 -0.000067 0.006911 -0.006434 -0.007420 4 C 0.003714 -0.000495 0.007728 0.005179 -0.064176 0.142522 5 C -0.000170 -0.000061 0.001216 0.004066 0.200115 -0.305825 6 H 0.000039 -0.000000 0.000000 -0.000011 -0.014411 0.005419 7 C 0.000198 0.000013 0.000004 0.005812 -0.077012 0.091627 8 C 0.001439 0.000079 0.000029 0.001244 0.046504 -0.058528 9 C 0.000192 -0.000007 0.000007 0.000016 0.004794 -0.008404 10 C -0.000016 0.000003 -0.000005 -0.000048 -0.001059 0.003547 11 C -0.000195 -0.000026 -0.000008 -0.000538 0.007234 -0.028036 12 C -0.001750 -0.000134 -0.000159 -0.005810 -0.025926 0.059687 13 H 0.000000 -0.000000 0.000001 0.000015 -0.000322 0.000660 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000017 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 16 H -0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000005 17 H 0.000001 0.000000 -0.000000 0.000000 -0.000149 0.000402 18 C 0.035821 0.004442 0.014004 -0.106766 -0.038142 0.034569 19 C -0.005598 0.014367 -0.048617 0.480500 -0.013327 0.003768 20 C 0.019321 -0.061304 0.422232 -0.081188 -0.001345 -0.000416 21 C -0.079029 0.423015 -0.072594 0.034088 0.000014 0.000139 22 C 0.414198 -0.056839 0.018902 -0.017057 0.003340 -0.000784 23 C -0.051480 0.013868 -0.006218 0.019297 0.019811 -0.003446 24 H -0.005639 -0.000447 0.000110 -0.000424 0.000033 -0.000052 25 H 0.589637 -0.005733 -0.000424 0.000094 -0.000000 -0.000000 26 H -0.005733 0.588634 -0.005584 -0.000375 -0.000000 -0.000000 27 H -0.000424 -0.005584 0.587326 -0.005651 0.000000 0.000000 28 H 0.000094 -0.000375 -0.005651 0.537975 0.000001 -0.000011 29 H -0.000000 -0.000000 0.000000 0.000001 0.603324 -0.048856 30 H -0.000000 -0.000000 0.000000 -0.000011 -0.048856 0.562762 Mulliken charges: 1 1 C -0.326540 2 O 0.068825 3 N -0.553627 4 C 0.453044 5 C -0.152767 6 H 0.093972 7 C 1.468202 8 C -0.272464 9 C -0.215333 10 C -0.088116 11 C -0.352707 12 C -0.813698 13 H 0.121289 14 H 0.088644 15 H 0.085594 16 H 0.085681 17 H 0.085198 18 C 0.938446 19 C -0.066048 20 C -0.373547 21 C -0.035544 22 C -0.490033 23 C -0.488185 24 H 0.102489 25 H 0.085390 26 H 0.086578 27 H 0.087671 28 H 0.123380 29 H 0.121361 30 H 0.132843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072335 2 O 0.068825 3 N -0.553627 4 C 0.453044 5 C -0.058795 7 C 1.468202 8 C -0.187266 9 C -0.129653 10 C -0.002521 11 C -0.264063 12 C -0.692409 18 C 0.938446 19 C 0.057332 20 C -0.285876 21 C 0.051035 22 C -0.404642 23 C -0.385696 Electronic spatial extent (au): = 4089.4351 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9586 Y= -2.5747 Z= -1.8457 Tot= 3.3098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3455 YY= -104.5615 ZZ= -94.9003 XY= 1.4707 XZ= -2.3879 YZ= -2.8238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9236 YY= -7.2924 ZZ= 2.3688 XY= 1.4707 XZ= -2.3879 YZ= -2.8238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9559 YYY= -21.7650 ZZZ= 0.9569 XYY= 8.5988 XXY= -21.4433 XXZ= 18.1924 XZZ= 15.4972 YZZ= 4.3219 YYZ= -20.8851 XYZ= -6.9453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3438.4609 YYYY= -1671.1934 ZZZZ= -535.1212 XXXY= -7.6350 XXXZ= -69.3496 YYYX= 32.4197 YYYZ= -22.4964 ZZZX= 6.4587 ZZZY= -2.2250 XXYY= -765.1606 XXZZ= -670.5687 YYZZ= -347.8123 XXYZ= -0.6033 YYXZ= 3.0727 ZZXY= -19.5854 N-N= 1.109844444013D+03 E-N=-3.869516094144D+03 KE= 7.065856216769D+02 B after Tr= -0.015477 0.044245 0.045639 Rot= 0.999990 0.000927 -0.003459 0.002827 Ang= 0.52 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 C,5,B6,1,A5,2,D4,0 C,7,B7,5,A6,1,D5,0 C,8,B8,7,A7,5,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 H,12,B12,11,A11,10,D10,0 H,11,B13,10,A12,9,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,8,A14,7,D13,0 H,8,B16,7,A15,5,D14,0 C,4,B17,3,A16,2,D15,0 C,18,B18,4,A17,3,D16,0 C,19,B19,18,A18,4,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 C,22,B22,21,A21,20,D20,0 H,23,B23,22,A22,21,D21,0 H,22,B24,21,A23,20,D22,0 H,21,B25,20,A24,19,D23,0 H,20,B26,19,A25,18,D24,0 H,19,B27,18,A26,4,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.44766807 B2=1.39443392 B3=1.28178954 B4=1.5367268 B5=1.09122083 B6=1.52000337 B7=1.3955485 B8=1.39135096 B9=1.39036723 B10=1.39166844 B11=1.39019025 B12=1.08396614 B13=1.08361238 B14=1.08341481 B15=1.08368595 B16=1.0852321 B17=1.46881172 B18=1.40368181 B19=1.3852342 B20=1.39453483 B21=1.38892269 B22=1.39102239 B23=1.0821331 B24=1.08347179 B25=1.08345207 B26=1.08361218 B27=1.08198124 B28=1.09404445 B29=1.08826317 A1=108.29068933 A2=110.52186601 A3=105.04979655 A4=110.23961182 A5=114.44240552 A6=120.07553778 A7=120.86476867 A8=120.01728616 A9=119.57209125 A10=120.32057168 A11=119.68479684 A12=120.03398869 A13=120.21622908 A14=119.81442661 A15=119.56465265 A16=121.27537346 A17=120.63017536 A18=120.49464619 A19=120.41691167 A20=119.57262942 A21=120.20747929 A22=119.19984367 A23=120.16581036 A24=120.19519786 A25=119.60819777 A26=119.04662913 A27=108.0473509 A28=107.78555052 D1=12.11323315 D2=-20.74007828 D3=135.92291562 D4=-101.10615918 D5=-108.65962744 D6=177.84448458 D7=-0.00680591 D8=0.00370107 D9=0.05838376 D10=179.69421307 D11=179.84161192 D12=179.85750972 D13=179.90319461 D14=-2.10035211 D15=-179.29139465 D16=2.19305589 D17=179.55069235 D18=-0.08585928 D19=0.03446381 D20=0.00697874 D21=179.26987776 D22=179.85341532 D23=-179.95041086 D24=-179.9778085 D25=-0.27132297 D26=98.44680581 D27=-142.69780781 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\05 -Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H13 ON 3,3-diphenyl-isoxazoline\\0,1\C,0.0286568451,-0.0481457031,0.019679 2438\O,0.0657595363,-0.1315046971,1.4644690251\N,1.400464443,-0.142325 4515,1.8680674559\C,2.1678585903,0.1738316831,0.8912689534\C,1.4008232 567,0.5145336882,-0.382912971\H,1.8001685682,-0.0379722349,-1.23498305 76\C,1.398735486,1.9969389785,-0.7188897976\C,1.5575912524,2.414631046 6,-2.0409540188\C,1.5137484292,3.7650624816,-2.3730236688\C,1.30936980 3,4.7187132961,-1.3821147309\C,1.1497417082,4.3126908741,-0.0605982863 \C,1.1951638194,2.9629692038,0.2692761806\H,1.0745423468,2.6585510165, 1.302602178\H,0.9925990452,5.0497536154,0.7180290201\H,1.2769604913,5. 7712816786,-1.6367460282\H,1.6407340119,4.0705561388,-3.4049749897\H,1 .7165133186,1.6763584625,-2.8203294584\C,3.6270775365,0.2206527199,1.0 521904588\C,4.2232421003,-0.1259821478,2.274792071\C,5.6002988667,-0.0 897365292,2.4206505576\C,6.4135686895,0.2902019587,1.3534268952\C,5.83 43598519,0.6342180457,0.138817377\C,4.4519514751,0.6000877581,-0.01193 23578\H,4.017333385,0.8828117757,-0.9617672363\H,6.4569616696,0.933136 5712,-0.6960034511\H,7.4902738919,0.3165181946,1.471247702\H,6.0453431 537,-0.360594016,3.370801683\H,3.5918582514,-0.4247950183,3.1010781578 \H,-0.1231035835,-1.0574552863,-0.3742702418\H,-0.8097426836,0.5889522 504,-0.2551100435\\Version=ES64L-G16RevC.01\State=1-A\HF=-709.5464496\ RMSD=4.466e-09\RMSF=1.361e-05\Dipole=0.4922955,0.3757399,-1.1454786\Qu adrupole=-0.1070756,-0.5881314,0.6952069,-2.0906427,4.8124193,1.937226 3\PG=C01 [X(C15H13N1O1)]\\@ The archive entry for this job was punched. THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 7 hours 35 minutes 15.6 seconds. Elapsed time: 0 days 7 hours 37 minutes 41.6 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 20:39:05 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" --------------------------------- C15H13ON 3,3-diphenyl-isoxazoline --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0286568451,-0.0481457031,0.0196792438 O,0,0.0657595363,-0.1315046971,1.4644690251 N,0,1.400464443,-0.1423254515,1.8680674559 C,0,2.1678585903,0.1738316831,0.8912689534 C,0,1.4008232567,0.5145336882,-0.382912971 H,0,1.8001685682,-0.0379722349,-1.2349830576 C,0,1.398735486,1.9969389785,-0.7188897976 C,0,1.5575912524,2.4146310466,-2.0409540188 C,0,1.5137484292,3.7650624816,-2.3730236688 C,0,1.309369803,4.7187132961,-1.3821147309 C,0,1.1497417082,4.3126908741,-0.0605982863 C,0,1.1951638194,2.9629692038,0.2692761806 H,0,1.0745423468,2.6585510165,1.302602178 H,0,0.9925990452,5.0497536154,0.7180290201 H,0,1.2769604913,5.7712816786,-1.6367460282 H,0,1.6407340119,4.0705561388,-3.4049749897 H,0,1.7165133186,1.6763584625,-2.8203294584 C,0,3.6270775365,0.2206527199,1.0521904588 C,0,4.2232421003,-0.1259821478,2.274792071 C,0,5.6002988667,-0.0897365292,2.4206505576 C,0,6.4135686895,0.2902019587,1.3534268952 C,0,5.8343598519,0.6342180457,0.138817377 C,0,4.4519514751,0.6000877581,-0.0119323578 H,0,4.017333385,0.8828117757,-0.9617672363 H,0,6.4569616696,0.9331365712,-0.6960034511 H,0,7.4902738919,0.3165181946,1.471247702 H,0,6.0453431537,-0.360594016,3.370801683 H,0,3.5918582514,-0.4247950183,3.1010781578 H,0,-0.1231035835,-1.0574552863,-0.3742702418 H,0,-0.8097426836,0.5889522504,-0.2551100435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5367 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2818 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5258 calculate D2E/DX2 analytically ! ! R8 R(4,18) 1.4688 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.52 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3955 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.3968 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3914 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0852 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3904 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3917 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3902 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.084 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4037 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.3988 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3852 calculate D2E/DX2 analytically ! ! R25 R(19,28) 1.082 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3945 calculate D2E/DX2 analytically ! ! R27 R(20,27) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3889 calculate D2E/DX2 analytically ! ! R29 R(21,26) 1.0835 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.391 calculate D2E/DX2 analytically ! ! R31 R(22,25) 1.0835 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.0498 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 108.0474 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 107.7856 calculate D2E/DX2 analytically ! ! A4 A(5,1,29) 111.5505 calculate D2E/DX2 analytically ! ! A5 A(5,1,30) 114.0413 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 110.0168 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.2907 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.5219 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 112.986 calculate D2E/DX2 analytically ! ! A10 A(3,4,18) 121.2754 calculate D2E/DX2 analytically ! ! A11 A(5,4,18) 125.7193 calculate D2E/DX2 analytically ! ! A12 A(1,5,4) 98.5309 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 110.2396 calculate D2E/DX2 analytically ! ! A14 A(1,5,7) 114.4424 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 110.7965 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 113.7694 calculate D2E/DX2 analytically ! ! A17 A(6,5,7) 108.7659 calculate D2E/DX2 analytically ! ! A18 A(5,7,8) 120.0755 calculate D2E/DX2 analytically ! ! A19 A(5,7,12) 121.2191 calculate D2E/DX2 analytically ! ! A20 A(8,7,12) 118.671 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.8648 calculate D2E/DX2 analytically ! ! A22 A(7,8,17) 119.5647 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 119.5706 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 120.0173 calculate D2E/DX2 analytically ! ! A25 A(8,9,16) 119.8144 calculate D2E/DX2 analytically ! ! A26 A(10,9,16) 120.1682 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 119.5721 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 120.2162 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 120.2115 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.3206 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 120.034 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 119.6451 calculate D2E/DX2 analytically ! ! A33 A(7,12,11) 120.5542 calculate D2E/DX2 analytically ! ! A34 A(7,12,13) 119.7608 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 119.6848 calculate D2E/DX2 analytically ! ! A36 A(4,18,19) 120.6302 calculate D2E/DX2 analytically ! ! A37 A(4,18,23) 120.7396 calculate D2E/DX2 analytically ! ! A38 A(19,18,23) 118.628 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.4946 calculate D2E/DX2 analytically ! ! A40 A(18,19,28) 119.0466 calculate D2E/DX2 analytically ! ! A41 A(20,19,28) 120.4585 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 120.4169 calculate D2E/DX2 analytically ! ! A43 A(19,20,27) 119.6082 calculate D2E/DX2 analytically ! ! A44 A(21,20,27) 119.9748 calculate D2E/DX2 analytically ! ! A45 A(20,21,22) 119.5726 calculate D2E/DX2 analytically ! ! A46 A(20,21,26) 120.1952 calculate D2E/DX2 analytically ! ! A47 A(22,21,26) 120.2322 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 120.2075 calculate D2E/DX2 analytically ! ! A49 A(21,22,25) 120.1658 calculate D2E/DX2 analytically ! ! A50 A(23,22,25) 119.6265 calculate D2E/DX2 analytically ! ! A51 A(18,23,22) 120.6803 calculate D2E/DX2 analytically ! ! A52 A(18,23,24) 120.1158 calculate D2E/DX2 analytically ! ! A53 A(22,23,24) 119.1998 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -20.7401 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,3) 98.4468 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -142.6978 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 19.9492 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 135.9229 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -101.1062 calculate D2E/DX2 analytically ! ! D7 D(29,1,5,4) -96.8655 calculate D2E/DX2 analytically ! ! D8 D(29,1,5,6) 19.1082 calculate D2E/DX2 analytically ! ! D9 D(29,1,5,7) 142.0791 calculate D2E/DX2 analytically ! ! D10 D(30,1,5,4) 137.7433 calculate D2E/DX2 analytically ! ! D11 D(30,1,5,6) -106.283 calculate D2E/DX2 analytically ! ! D12 D(30,1,5,7) 16.6879 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 12.1132 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) 2.2234 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) -179.2914 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,1) -14.2339 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -129.7756 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 107.3168 calculate D2E/DX2 analytically ! ! D19 D(18,4,5,1) 167.3608 calculate D2E/DX2 analytically ! ! D20 D(18,4,5,6) 51.8191 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,7) -71.0886 calculate D2E/DX2 analytically ! ! D22 D(3,4,18,19) 2.1931 calculate D2E/DX2 analytically ! ! D23 D(3,4,18,23) -178.3618 calculate D2E/DX2 analytically ! ! D24 D(5,4,18,19) -179.5246 calculate D2E/DX2 analytically ! ! D25 D(5,4,18,23) -0.0795 calculate D2E/DX2 analytically ! ! D26 D(1,5,7,8) -108.6596 calculate D2E/DX2 analytically ! ! D27 D(1,5,7,12) 69.1813 calculate D2E/DX2 analytically ! ! D28 D(4,5,7,8) 139.1167 calculate D2E/DX2 analytically ! ! D29 D(4,5,7,12) -43.0424 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,8) 15.1039 calculate D2E/DX2 analytically ! ! D31 D(6,5,7,12) -167.0552 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,9) 177.8445 calculate D2E/DX2 analytically ! ! D33 D(5,7,8,17) -2.1004 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,9) -0.0511 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,17) -179.996 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,11) -177.7573 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,13) 2.4305 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,11) 0.1133 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -179.699 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) -0.0068 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,16) 179.9032 calculate D2E/DX2 analytically ! ! D42 D(17,8,9,10) 179.938 calculate D2E/DX2 analytically ! ! D43 D(17,8,9,16) -0.152 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,11) 0.0037 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,15) 179.8575 calculate D2E/DX2 analytically ! ! D46 D(16,9,10,11) -179.906 calculate D2E/DX2 analytically ! ! D47 D(16,9,10,15) -0.0522 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) 0.0584 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,14) 179.8416 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -179.7954 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,14) -0.0122 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,7) -0.1182 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,13) 179.6942 calculate D2E/DX2 analytically ! ! D54 D(14,11,12,7) -179.9022 calculate D2E/DX2 analytically ! ! D55 D(14,11,12,13) -0.0899 calculate D2E/DX2 analytically ! ! D56 D(4,18,19,20) 179.5507 calculate D2E/DX2 analytically ! ! D57 D(4,18,19,28) -0.2713 calculate D2E/DX2 analytically ! ! D58 D(23,18,19,20) 0.0941 calculate D2E/DX2 analytically ! ! D59 D(23,18,19,28) -179.728 calculate D2E/DX2 analytically ! ! D60 D(4,18,23,22) -179.5088 calculate D2E/DX2 analytically ! ! D61 D(4,18,23,24) 1.231 calculate D2E/DX2 analytically ! ! D62 D(19,18,23,22) -0.0527 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,24) -179.313 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) -0.0859 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,27) -179.9778 calculate D2E/DX2 analytically ! ! D66 D(28,19,20,21) 179.7336 calculate D2E/DX2 analytically ! ! D67 D(28,19,20,27) -0.1583 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,22) 0.0345 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,26) -179.9504 calculate D2E/DX2 analytically ! ! D70 D(27,20,21,22) 179.926 calculate D2E/DX2 analytically ! ! D71 D(27,20,21,26) -0.0589 calculate D2E/DX2 analytically ! ! D72 D(20,21,22,23) 0.007 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,25) 179.8534 calculate D2E/DX2 analytically ! ! D74 D(26,21,22,23) 179.9918 calculate D2E/DX2 analytically ! ! D75 D(26,21,22,25) -0.1617 calculate D2E/DX2 analytically ! ! D76 D(21,22,23,18) 0.0029 calculate D2E/DX2 analytically ! ! D77 D(21,22,23,24) 179.2699 calculate D2E/DX2 analytically ! ! D78 D(25,22,23,18) -179.8444 calculate D2E/DX2 analytically ! ! D79 D(25,22,23,24) -0.5774 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 0.028657 -0.048146 0.019679 2 8 0 0.065760 -0.131505 1.464469 3 7 0 1.400464 -0.142325 1.868067 4 6 0 2.167859 0.173832 0.891269 5 6 0 1.400823 0.514534 -0.382913 6 1 0 1.800169 -0.037972 -1.234983 7 6 0 1.398735 1.996939 -0.718890 8 6 0 1.557591 2.414631 -2.040954 9 6 0 1.513748 3.765062 -2.373024 10 6 0 1.309370 4.718713 -1.382115 11 6 0 1.149742 4.312691 -0.060598 12 6 0 1.195164 2.962969 0.269276 13 1 0 1.074542 2.658551 1.302602 14 1 0 0.992599 5.049754 0.718029 15 1 0 1.276960 5.771282 -1.636746 16 1 0 1.640734 4.070556 -3.404975 17 1 0 1.716513 1.676358 -2.820329 18 6 0 3.627078 0.220653 1.052190 19 6 0 4.223242 -0.125982 2.274792 20 6 0 5.600299 -0.089737 2.420651 21 6 0 6.413569 0.290202 1.353427 22 6 0 5.834360 0.634218 0.138817 23 6 0 4.451951 0.600088 -0.011932 24 1 0 4.017333 0.882812 -0.961767 25 1 0 6.456962 0.933137 -0.696003 26 1 0 7.490274 0.316518 1.471248 27 1 0 6.045343 -0.360594 3.370802 28 1 0 3.591858 -0.424795 3.101078 29 1 0 -0.123104 -1.057455 -0.374270 30 1 0 -0.809743 0.588952 -0.255110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447668 0.000000 3 N 2.303750 1.394434 0.000000 4 C 2.320588 2.200138 1.281790 0.000000 5 C 1.536727 2.369089 2.344862 1.525766 0.000000 6 H 2.170837 3.209979 3.130427 2.168180 1.091221 7 C 2.570014 3.327785 3.356904 2.551055 1.520003 8 C 3.556560 4.582179 4.673667 3.740527 2.526667 9 C 4.740367 5.657407 5.767787 4.896979 3.813034 10 C 5.131101 5.759707 5.848220 5.153758 4.322256 11 C 4.503351 4.822004 4.861048 4.367238 3.820069 12 C 3.238804 3.504256 3.498734 3.018658 2.542141 13 H 3.172692 2.971238 2.875915 2.745608 2.746676 14 H 5.235022 5.316168 5.333538 5.018552 4.684756 15 H 6.178005 6.776978 6.875298 6.206126 5.405630 16 H 5.593814 6.621884 6.753597 5.824091 4.672870 17 H 3.726718 4.934861 5.038707 4.029549 2.718547 18 C 3.753260 3.602357 2.399003 1.468812 2.664976 19 C 4.762997 4.235719 2.851976 2.495722 3.929339 20 C 6.067091 5.616685 4.236357 3.766978 5.085342 21 C 6.531498 6.362770 5.057979 4.272375 5.309691 22 C 5.846880 5.968286 4.822111 3.771123 4.465733 23 C 4.470653 4.685474 3.660212 2.492899 3.074789 24 H 4.211824 4.746619 3.988342 2.712370 2.704963 25 H 6.542035 6.829976 5.770550 4.635988 5.083089 26 H 7.610240 7.438023 6.119950 5.355823 6.368558 27 H 6.894067 6.280287 4.886793 4.633420 6.035544 28 H 4.725811 3.898446 2.530279 2.696180 4.221512 29 H 1.094044 2.067369 2.861259 2.892432 2.189424 30 H 1.088263 2.059737 3.150820 3.217549 2.215508 6 7 8 9 10 6 H 0.000000 7 C 2.137373 0.000000 8 C 2.593009 1.395549 0.000000 9 C 3.979981 2.423974 1.391351 0.000000 10 C 4.784202 2.802839 2.409248 1.390367 0.000000 11 C 4.553076 2.420341 2.773226 2.404103 1.391668 12 C 3.410935 1.396828 2.401914 2.779676 2.413042 13 H 3.773209 2.151572 3.387064 3.863612 3.392214 14 H 5.509209 3.398435 3.856822 3.387718 2.149543 15 H 5.846588 3.886252 3.392527 2.150137 1.083415 16 H 4.649117 3.401985 2.146987 1.083686 2.149854 17 H 2.336504 2.149373 1.085232 2.145666 3.389712 18 C 2.938647 3.355209 4.320169 5.362937 5.615172 19 C 4.265859 4.631065 5.673277 6.639561 6.733104 20 C 5.273265 5.644826 6.520833 7.385031 7.482933 21 C 5.300097 5.688233 6.294088 7.068899 7.290250 22 C 4.314379 4.718838 5.119768 5.897391 6.282664 23 C 2.989135 3.431197 3.973263 4.921875 5.358759 24 H 2.416259 2.856103 3.092159 4.070252 4.714223 25 H 4.787408 5.168931 5.292216 5.938650 6.426433 26 H 6.310836 6.687851 7.206550 7.898717 8.107069 27 H 6.272069 6.623783 7.558366 8.399281 8.415404 28 H 4.707570 5.026603 6.216195 7.199947 7.194752 29 H 2.340758 3.429881 4.202137 5.470921 6.035881 30 H 2.857415 2.659867 3.482328 4.468987 4.776579 11 12 13 14 15 11 C 0.000000 12 C 1.390190 0.000000 13 H 2.144796 1.083966 0.000000 14 H 1.083612 2.144080 2.462984 0.000000 15 H 2.151259 3.395030 4.286004 2.479199 0.000000 16 H 3.388887 3.863341 4.947284 4.286965 2.480208 17 H 3.858445 3.387157 4.286653 4.942047 4.285146 18 C 4.911239 3.747994 3.538572 5.511112 6.600221 19 C 5.882370 4.767911 4.314289 6.296730 7.665405 20 C 6.733901 5.775174 5.411616 7.109443 8.336981 21 C 6.774050 5.962451 5.840964 7.241821 8.085055 22 C 5.959579 5.192518 5.301715 6.578380 7.093091 23 C 4.968941 4.033479 4.167993 5.683264 6.281865 24 H 4.560620 3.715799 4.115901 5.416100 5.644677 25 H 6.323900 5.721757 5.995158 6.986078 7.150179 26 H 7.649725 6.933747 6.831923 8.074072 8.832855 27 H 7.588215 6.647539 6.172645 7.863796 9.241910 28 H 6.197088 5.023962 4.367885 6.511970 8.136160 29 H 5.527838 4.279696 4.249113 6.303643 7.084185 30 H 4.212320 3.151283 3.203160 4.908583 5.754979 16 17 18 19 20 16 H 0.000000 17 H 2.465712 0.000000 18 C 6.215597 4.556945 0.000000 19 C 7.519311 5.957549 1.403682 0.000000 20 C 8.180715 6.758014 2.421286 1.385234 0.000000 21 C 7.727446 6.434594 2.803589 2.412396 1.394535 22 C 6.477143 5.176801 2.424331 2.781365 2.405339 23 C 5.608907 4.065474 1.398837 2.410103 2.777052 24 H 4.666819 3.062310 2.155639 3.396377 3.859065 25 H 6.354367 5.247570 3.401773 3.864824 3.390232 26 H 8.490434 7.321415 3.887041 3.393374 2.153698 27 H 9.216660 7.824196 3.400267 2.139236 1.083612 28 H 8.145170 6.557045 2.148438 1.081981 2.146877 29 H 6.212310 4.103795 4.210963 5.174543 6.442468 30 H 5.296041 3.760954 4.640049 5.678245 6.979179 21 22 23 24 25 21 C 0.000000 22 C 1.388923 0.000000 23 C 2.410016 1.391022 0.000000 24 H 3.384266 2.138848 1.082133 0.000000 25 H 2.148351 1.083472 2.144514 2.454577 0.000000 26 H 1.083452 2.149036 3.392880 4.278033 2.478897 27 H 2.151494 3.388198 3.860660 4.942675 4.287432 28 H 3.395225 3.863329 3.388359 4.289240 4.946779 29 H 6.894143 6.214209 4.879535 4.610098 6.882095 30 H 7.406272 6.655924 5.267322 4.887370 7.288199 26 27 28 29 30 26 H 0.000000 27 H 2.480849 0.000000 28 H 4.289934 2.469101 0.000000 29 H 7.953443 7.249891 5.126329 0.000000 30 H 8.482028 7.812879 5.627235 1.787828 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.147958 2.450243 -0.842297 2 8 0 0.418660 3.031702 0.264849 3 7 0 -0.714270 2.253357 0.499570 4 6 0 -0.640608 1.147121 -0.143704 5 6 0 0.666197 0.992846 -0.915986 6 1 0 0.472846 0.711108 -1.952327 7 6 0 1.623299 -0.017610 -0.304968 8 6 0 2.339240 -0.888735 -1.127236 9 6 0 3.252617 -1.789718 -0.588878 10 6 0 3.462147 -1.830483 0.785006 11 6 0 2.753320 -0.965969 1.613813 12 6 0 1.840211 -0.067370 1.074018 13 1 0 1.290068 0.597885 1.729580 14 1 0 2.908870 -0.993121 2.685860 15 1 0 4.170905 -2.532360 1.207874 16 1 0 3.798218 -2.459568 -1.243092 17 1 0 2.182118 -0.862406 -2.200711 18 6 0 -1.719814 0.152994 -0.077122 19 6 0 -2.885583 0.411303 0.660836 20 6 0 -3.905589 -0.524443 0.714140 21 6 0 -3.788636 -1.735890 0.033372 22 6 0 -2.639907 -2.001504 -0.700780 23 6 0 -1.612747 -1.065134 -0.756420 24 1 0 -0.719967 -1.293917 -1.323530 25 1 0 -2.537905 -2.940601 -1.231442 26 1 0 -4.588982 -2.464876 0.076876 27 1 0 -4.799456 -0.309948 1.287907 28 1 0 -2.977435 1.353231 1.185259 29 1 0 0.888137 3.005682 -1.748340 30 1 0 2.210564 2.555862 -0.632463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6996466 0.3591453 0.2770037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8444440128 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.78D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127642/Gau-118090.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.546449629 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 536 NBasis= 537 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 536 NOA= 59 NOB= 59 NVA= 477 NVB= 477 **** Warning!!: The largest alpha MO coefficient is 0.21299268D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.03D-14 1.08D-09 XBig12= 2.62D+02 7.97D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.03D-14 1.08D-09 XBig12= 7.07D+01 1.24D+00. 90 vectors produced by pass 2 Test12= 3.03D-14 1.08D-09 XBig12= 7.44D-01 7.79D-02. 90 vectors produced by pass 3 Test12= 3.03D-14 1.08D-09 XBig12= 3.95D-03 3.57D-03. 90 vectors produced by pass 4 Test12= 3.03D-14 1.08D-09 XBig12= 1.08D-05 2.87D-04. 87 vectors produced by pass 5 Test12= 3.03D-14 1.08D-09 XBig12= 2.00D-08 9.46D-06. 38 vectors produced by pass 6 Test12= 3.03D-14 1.08D-09 XBig12= 2.72D-11 2.95D-07. 3 vectors produced by pass 7 Test12= 3.03D-14 1.08D-09 XBig12= 3.42D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 578 with 93 vectors. Isotropic polarizability for W= 0.000000 184.90 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16985 -14.36567 -10.23167 -10.22178 -10.20822 Alpha occ. eigenvalues -- -10.19753 -10.19556 -10.18481 -10.18446 -10.18402 Alpha occ. eigenvalues -- -10.18285 -10.18224 -10.18195 -10.18164 -10.18092 Alpha occ. eigenvalues -- -10.18065 -10.17966 -1.10343 -0.89138 -0.87353 Alpha occ. eigenvalues -- -0.85572 -0.81343 -0.76381 -0.75937 -0.75746 Alpha occ. eigenvalues -- -0.74251 -0.65606 -0.63761 -0.62112 -0.61558 Alpha occ. eigenvalues -- -0.59501 -0.56970 -0.53752 -0.53390 -0.49969 Alpha occ. eigenvalues -- -0.49156 -0.48343 -0.46372 -0.46272 -0.45726 Alpha occ. eigenvalues -- -0.43649 -0.43267 -0.43115 -0.41839 -0.40943 Alpha occ. eigenvalues -- -0.39682 -0.38328 -0.37317 -0.36565 -0.36097 Alpha occ. eigenvalues -- -0.35760 -0.35500 -0.34848 -0.30550 -0.28921 Alpha occ. eigenvalues -- -0.26715 -0.26686 -0.25926 -0.23247 Alpha virt. eigenvalues -- -0.05735 -0.02745 -0.02614 -0.01867 -0.00647 Alpha virt. eigenvalues -- 0.00721 0.00900 0.01731 0.02588 0.02847 Alpha virt. eigenvalues -- 0.03102 0.03450 0.04040 0.04433 0.05037 Alpha virt. eigenvalues -- 0.05312 0.05599 0.06337 0.06926 0.07197 Alpha virt. eigenvalues -- 0.07477 0.08570 0.08714 0.09415 0.09687 Alpha virt. eigenvalues -- 0.09983 0.10609 0.11212 0.11913 0.12051 Alpha virt. eigenvalues -- 0.12678 0.12820 0.12962 0.13171 0.13579 Alpha virt. eigenvalues -- 0.14283 0.14428 0.14727 0.15404 0.15582 Alpha virt. eigenvalues -- 0.15894 0.16278 0.16618 0.17045 0.17532 Alpha virt. eigenvalues -- 0.17756 0.17923 0.18040 0.19005 0.19076 Alpha virt. eigenvalues -- 0.19497 0.19737 0.19896 0.20160 0.20493 Alpha virt. eigenvalues -- 0.20792 0.21170 0.21647 0.21855 0.22193 Alpha virt. eigenvalues -- 0.22397 0.22734 0.23004 0.23363 0.23545 Alpha virt. eigenvalues -- 0.24001 0.24215 0.24494 0.24697 0.25232 Alpha virt. eigenvalues -- 0.25770 0.25988 0.26685 0.26840 0.27333 Alpha virt. eigenvalues -- 0.27754 0.28392 0.28576 0.29219 0.29842 Alpha virt. eigenvalues -- 0.30023 0.30517 0.30929 0.31427 0.31670 Alpha virt. eigenvalues -- 0.32296 0.32472 0.32925 0.33382 0.34400 Alpha virt. eigenvalues -- 0.34932 0.35035 0.35519 0.36143 0.36947 Alpha virt. eigenvalues -- 0.38466 0.39929 0.40380 0.42445 0.43104 Alpha virt. eigenvalues -- 0.43683 0.46909 0.47097 0.48013 0.48968 Alpha virt. eigenvalues -- 0.49309 0.49876 0.50094 0.50890 0.51082 Alpha virt. eigenvalues -- 0.51473 0.51855 0.52014 0.52170 0.53364 Alpha virt. eigenvalues -- 0.53773 0.54470 0.54864 0.55101 0.56077 Alpha virt. eigenvalues -- 0.56521 0.57123 0.58096 0.58774 0.58960 Alpha virt. eigenvalues -- 0.59803 0.60992 0.61269 0.62166 0.62607 Alpha virt. eigenvalues -- 0.62832 0.63303 0.63656 0.63857 0.64289 Alpha virt. eigenvalues -- 0.64465 0.64984 0.65736 0.65982 0.66363 Alpha virt. eigenvalues -- 0.67154 0.67798 0.68349 0.68866 0.69510 Alpha virt. eigenvalues -- 0.70249 0.70327 0.71076 0.71354 0.72253 Alpha virt. eigenvalues -- 0.73389 0.73583 0.74183 0.74402 0.75915 Alpha virt. eigenvalues -- 0.76036 0.76525 0.77022 0.77543 0.78498 Alpha virt. eigenvalues -- 0.79096 0.79827 0.80060 0.80556 0.81083 Alpha virt. eigenvalues -- 0.81338 0.81527 0.82011 0.82784 0.83334 Alpha virt. eigenvalues -- 0.83450 0.83611 0.84408 0.84987 0.86642 Alpha virt. eigenvalues -- 0.86908 0.88193 0.88408 0.90315 0.91056 Alpha virt. eigenvalues -- 0.91825 0.92259 0.94215 0.95354 0.96277 Alpha virt. eigenvalues -- 0.97672 0.98196 0.98832 0.99834 1.02326 Alpha virt. eigenvalues -- 1.03015 1.05373 1.06057 1.06518 1.06699 Alpha virt. eigenvalues -- 1.09848 1.11436 1.11924 1.12949 1.13315 Alpha virt. eigenvalues -- 1.15008 1.15454 1.16704 1.18048 1.18691 Alpha virt. eigenvalues -- 1.19553 1.20618 1.21251 1.22199 1.23175 Alpha virt. eigenvalues -- 1.23372 1.24093 1.24827 1.25649 1.26534 Alpha virt. eigenvalues -- 1.27319 1.27369 1.29171 1.30963 1.32148 Alpha virt. eigenvalues -- 1.32856 1.33717 1.33991 1.34318 1.34791 Alpha virt. eigenvalues -- 1.35295 1.36073 1.37123 1.37335 1.37717 Alpha virt. eigenvalues -- 1.39807 1.40955 1.41639 1.43161 1.44547 Alpha virt. eigenvalues -- 1.46199 1.48548 1.48565 1.49409 1.50717 Alpha virt. eigenvalues -- 1.51993 1.53035 1.53706 1.54048 1.56004 Alpha virt. eigenvalues -- 1.56877 1.58345 1.59040 1.59334 1.60644 Alpha virt. eigenvalues -- 1.62061 1.63368 1.64510 1.66056 1.67328 Alpha virt. eigenvalues -- 1.68892 1.69937 1.71427 1.72633 1.74014 Alpha virt. eigenvalues -- 1.76056 1.77385 1.78695 1.79310 1.80210 Alpha virt. eigenvalues -- 1.83068 1.85536 1.89017 1.90252 1.92006 Alpha virt. eigenvalues -- 1.93657 1.93730 1.95639 1.98751 1.98960 Alpha virt. eigenvalues -- 2.00681 2.01279 2.02913 2.08108 2.10225 Alpha virt. eigenvalues -- 2.12975 2.18361 2.19533 2.22346 2.22755 Alpha virt. eigenvalues -- 2.23665 2.25207 2.27105 2.29967 2.33195 Alpha virt. eigenvalues -- 2.34353 2.34597 2.34940 2.36493 2.38279 Alpha virt. eigenvalues -- 2.40274 2.48123 2.50349 2.52085 2.56077 Alpha virt. eigenvalues -- 2.58803 2.61763 2.64540 2.65182 2.66213 Alpha virt. eigenvalues -- 2.66522 2.66776 2.67321 2.68826 2.72696 Alpha virt. eigenvalues -- 2.74739 2.75118 2.75438 2.76834 2.77387 Alpha virt. eigenvalues -- 2.78651 2.79189 2.82020 2.83803 2.84063 Alpha virt. eigenvalues -- 2.84326 2.84359 2.86714 2.87710 2.88562 Alpha virt. eigenvalues -- 2.90405 2.91622 2.92402 2.94030 2.97580 Alpha virt. eigenvalues -- 2.98424 2.99105 3.02897 3.05141 3.06503 Alpha virt. eigenvalues -- 3.08848 3.09818 3.10444 3.11604 3.12779 Alpha virt. eigenvalues -- 3.13537 3.14970 3.16024 3.17412 3.17872 Alpha virt. eigenvalues -- 3.19654 3.20108 3.21649 3.25586 3.26042 Alpha virt. eigenvalues -- 3.26765 3.28251 3.28917 3.29416 3.30106 Alpha virt. eigenvalues -- 3.30782 3.32185 3.32692 3.33888 3.35314 Alpha virt. eigenvalues -- 3.35950 3.37050 3.38565 3.39761 3.40877 Alpha virt. eigenvalues -- 3.42201 3.42809 3.43322 3.44340 3.46126 Alpha virt. eigenvalues -- 3.47986 3.48610 3.50012 3.50885 3.52624 Alpha virt. eigenvalues -- 3.53590 3.54637 3.55723 3.57117 3.57947 Alpha virt. eigenvalues -- 3.58114 3.58651 3.59223 3.59744 3.60810 Alpha virt. eigenvalues -- 3.61345 3.62086 3.63615 3.63828 3.64998 Alpha virt. eigenvalues -- 3.65993 3.66497 3.68754 3.68839 3.71286 Alpha virt. eigenvalues -- 3.73145 3.74929 3.75167 3.76057 3.76663 Alpha virt. eigenvalues -- 3.77279 3.77620 3.78845 3.79673 3.80937 Alpha virt. eigenvalues -- 3.83324 3.84157 3.85721 3.87724 3.89763 Alpha virt. eigenvalues -- 3.90711 3.91621 3.91854 3.93818 3.94558 Alpha virt. eigenvalues -- 3.95159 3.95765 3.96439 3.97079 3.99062 Alpha virt. eigenvalues -- 4.00266 4.02238 4.05654 4.07700 4.12231 Alpha virt. eigenvalues -- 4.13155 4.14498 4.15344 4.17765 4.26200 Alpha virt. eigenvalues -- 4.31312 4.36843 4.42920 4.52298 4.54566 Alpha virt. eigenvalues -- 4.56036 4.58764 4.60165 4.65763 4.69006 Alpha virt. eigenvalues -- 4.76883 4.82749 4.83354 4.90799 4.95464 Alpha virt. eigenvalues -- 5.00334 5.04047 5.09980 5.19684 5.26188 Alpha virt. eigenvalues -- 5.29476 5.30410 5.44674 5.57487 5.86958 Alpha virt. eigenvalues -- 6.94821 7.04079 7.12903 7.21233 7.49191 Alpha virt. eigenvalues -- 23.68348 23.71304 23.89542 23.95791 24.00158 Alpha virt. eigenvalues -- 24.00868 24.04254 24.05889 24.09654 24.11132 Alpha virt. eigenvalues -- 24.12279 24.15228 24.15892 24.20836 24.24703 Alpha virt. eigenvalues -- 35.66976 50.00704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.288021 0.193590 -0.075693 -0.357555 0.534357 -0.043712 2 O 0.193590 7.743660 0.112572 0.046224 -0.027280 0.009126 3 N -0.075693 0.112572 7.367827 -0.064588 0.033522 -0.009697 4 C -0.357555 0.046224 -0.064588 9.745287 -1.970767 0.021751 5 C 0.534357 -0.027280 0.033522 -1.970767 15.355207 0.339294 6 H -0.043712 0.009126 -0.009697 0.021751 0.339294 0.619856 7 C -0.292458 -0.119691 0.051321 0.337623 -5.371437 -0.102610 8 C 0.425662 -0.050360 0.079518 -0.392843 0.794732 0.058371 9 C -0.050990 0.006708 0.003873 -0.257941 0.359634 0.012725 10 C 0.023974 -0.002879 -0.002656 0.105906 -0.196408 -0.000094 11 C -0.169999 0.094068 0.072036 -0.691773 1.967352 0.001558 12 C -0.351499 0.093528 -0.187193 1.270019 -1.021770 -0.026921 13 H 0.002804 -0.002153 -0.006439 0.031034 0.001191 -0.000161 14 H 0.000252 -0.000030 0.000011 0.000078 0.002195 0.000029 15 H -0.000004 0.000001 -0.000005 -0.000066 0.003135 -0.000006 16 H 0.000374 -0.000002 -0.000013 0.001469 0.004951 -0.000087 17 H 0.004588 -0.000047 0.000090 0.002754 -0.017582 0.007940 18 C -0.388879 -0.030247 0.011296 -1.182816 -3.835794 0.028340 19 C 0.224884 0.055417 -0.023751 2.122217 -0.946042 0.021806 20 C 0.041545 -0.061222 0.176112 -1.020252 0.001340 -0.004605 21 C 0.001325 0.000261 -0.008220 -0.145841 -0.135841 0.000615 22 C -0.130899 -0.000650 0.008629 -0.360144 0.336168 -0.007210 23 C -0.359530 -0.039782 0.022344 -1.781724 -0.010580 -0.009521 24 H 0.009115 -0.000210 -0.000260 -0.005566 0.053848 -0.001795 25 H 0.000009 -0.000000 -0.000018 0.003714 -0.000170 0.000039 26 H -0.000020 0.000000 0.000023 -0.000495 -0.000061 -0.000000 27 H 0.000098 0.000002 -0.000067 0.007728 0.001216 0.000000 28 H 0.001264 -0.001961 0.006911 0.005178 0.004066 -0.000011 29 H 0.333430 -0.048800 -0.006434 -0.064176 0.200115 -0.014411 30 H 0.462483 -0.038670 -0.007420 0.142522 -0.305825 0.005419 7 8 9 10 11 12 1 C -0.292458 0.425662 -0.050990 0.023974 -0.169999 -0.351499 2 O -0.119691 -0.050360 0.006708 -0.002879 0.094068 0.093528 3 N 0.051321 0.079518 0.003873 -0.002656 0.072036 -0.187193 4 C 0.337623 -0.392843 -0.257941 0.105906 -0.691773 1.270019 5 C -5.371437 0.794732 0.359634 -0.196408 1.967352 -1.021770 6 H -0.102610 0.058371 0.012725 -0.000094 0.001558 -0.026921 7 C 13.295401 -2.276146 0.361129 -0.984860 -0.918312 -1.191516 8 C -2.276146 12.120855 -1.107513 0.806748 -2.601126 -2.112901 9 C 0.361129 -1.107513 6.553391 -0.169444 1.747938 -1.386291 10 C -0.984860 0.806748 -0.169444 5.599304 -0.497757 1.020569 11 C -0.918312 -2.601126 1.747938 -0.497757 11.835665 -4.060057 12 C -1.191516 -2.112901 -1.386291 1.020569 -4.060057 14.243939 13 H -0.039182 0.035313 -0.017056 0.023873 -0.134383 0.453391 14 H 0.043054 -0.000036 0.023533 -0.084345 0.424272 -0.072524 15 H -0.006254 0.029313 -0.074898 0.433911 -0.071243 0.023553 16 H 0.009734 -0.024149 0.399474 -0.064529 0.019223 -0.009952 17 H -0.070650 0.430455 -0.060734 0.022644 0.000383 0.022445 18 C 1.787080 -0.247389 -0.116673 0.043299 -0.547598 0.034707 19 C 0.023152 0.085166 -0.000674 0.021603 -0.131960 -0.023122 20 C 0.092052 0.094697 -0.002792 -0.000621 -0.021068 -0.160550 21 C 0.021470 0.007368 -0.006450 0.002665 -0.021692 0.014524 22 C -0.054005 -0.129053 0.069140 -0.046107 0.165245 -0.011893 23 C -0.021976 0.220776 -0.069582 0.031956 -0.089448 0.249220 24 H -0.061766 0.034239 0.002227 -0.001060 0.002953 -0.021917 25 H 0.000198 0.001439 0.000192 -0.000016 -0.000195 -0.001750 26 H 0.000013 0.000079 -0.000007 0.000003 -0.000026 -0.000134 27 H 0.000004 0.000029 0.000007 -0.000005 -0.000008 -0.000159 28 H 0.005812 0.001244 0.000016 -0.000048 -0.000538 -0.005810 29 H -0.077012 0.046504 0.004794 -0.001059 0.007234 -0.025926 30 H 0.091627 -0.058528 -0.008404 0.003547 -0.028036 0.059687 13 14 15 16 17 18 1 C 0.002804 0.000252 -0.000004 0.000374 0.004588 -0.388879 2 O -0.002153 -0.000030 0.000001 -0.000002 -0.000047 -0.030247 3 N -0.006439 0.000011 -0.000005 -0.000013 0.000090 0.011296 4 C 0.031034 0.000078 -0.000066 0.001469 0.002754 -1.182816 5 C 0.001191 0.002195 0.003135 0.004951 -0.017582 -3.835794 6 H -0.000161 0.000029 -0.000006 -0.000087 0.007940 0.028340 7 C -0.039182 0.043054 -0.006254 0.009734 -0.070650 1.787080 8 C 0.035313 -0.000036 0.029313 -0.024149 0.430455 -0.247389 9 C -0.017056 0.023533 -0.074898 0.399474 -0.060734 -0.116673 10 C 0.023873 -0.084345 0.433911 -0.064529 0.022644 0.043299 11 C -0.134383 0.424272 -0.071243 0.019223 0.000383 -0.547598 12 C 0.453391 -0.072524 0.023553 -0.009952 0.022445 0.034707 13 H 0.543266 -0.005286 -0.000402 0.000098 -0.000419 -0.001421 14 H -0.005286 0.585776 -0.005545 -0.000429 0.000105 0.000375 15 H -0.000402 -0.005545 0.589352 -0.005560 -0.000452 -0.000415 16 H 0.000098 -0.000429 -0.005560 0.589927 -0.006178 0.000300 17 H -0.000419 0.000105 -0.000452 -0.006178 0.584257 -0.000773 18 C -0.001421 0.000375 -0.000415 0.000300 -0.000773 11.047405 19 C -0.000942 -0.000101 -0.000046 0.000028 -0.000505 -2.467932 20 C -0.001916 0.000030 -0.000003 -0.000001 0.000066 0.632427 21 C 0.000030 0.000008 0.000003 0.000003 -0.000007 -0.702449 22 C -0.001024 -0.000222 -0.000002 -0.000240 -0.002431 0.497580 23 C -0.001803 0.000138 0.000041 -0.000131 -0.001299 0.667339 24 H -0.000058 0.000001 0.000001 0.000006 -0.000099 -0.110135 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.035821 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.004442 27 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.014003 28 H 0.000015 -0.000000 0.000000 -0.000000 0.000000 -0.106766 29 H -0.000322 -0.000001 0.000000 -0.000003 -0.000149 -0.038142 30 H 0.000660 0.000017 -0.000002 0.000005 0.000402 0.034569 19 20 21 22 23 24 1 C 0.224884 0.041545 0.001325 -0.130899 -0.359530 0.009115 2 O 0.055417 -0.061222 0.000261 -0.000650 -0.039782 -0.000210 3 N -0.023751 0.176112 -0.008220 0.008629 0.022344 -0.000260 4 C 2.122217 -1.020252 -0.145841 -0.360144 -1.781724 -0.005566 5 C -0.946042 0.001340 -0.135841 0.336168 -0.010580 0.053848 6 H 0.021806 -0.004605 0.000615 -0.007210 -0.009521 -0.001795 7 C 0.023152 0.092052 0.021470 -0.054005 -0.021976 -0.061766 8 C 0.085166 0.094697 0.007368 -0.129053 0.220776 0.034239 9 C -0.000674 -0.002792 -0.006450 0.069140 -0.069582 0.002227 10 C 0.021603 -0.000621 0.002665 -0.046107 0.031956 -0.001060 11 C -0.131960 -0.021068 -0.021692 0.165245 -0.089448 0.002953 12 C -0.023122 -0.160550 0.014524 -0.011893 0.249220 -0.021917 13 H -0.000942 -0.001916 0.000030 -0.001024 -0.001803 -0.000058 14 H -0.000101 0.000030 0.000008 -0.000222 0.000138 0.000001 15 H -0.000046 -0.000003 0.000003 -0.000002 0.000041 0.000001 16 H 0.000028 -0.000001 0.000003 -0.000240 -0.000131 0.000006 17 H -0.000505 0.000066 -0.000007 -0.002431 -0.001299 -0.000099 18 C -2.467932 0.632427 -0.702449 0.497580 0.667339 -0.110135 19 C 13.793423 -3.421357 0.505556 -1.776919 -2.443759 0.018815 20 C -3.421357 8.540876 0.244185 0.746573 0.209184 -0.008453 21 C 0.505556 0.244185 5.530323 -0.169345 0.560533 0.030882 22 C -1.776919 0.746573 -0.169345 9.360369 -2.276915 -0.088374 23 C -2.443759 0.209184 0.560533 -2.276915 11.166653 0.474220 24 H 0.018815 -0.008453 0.030882 -0.088374 0.474220 0.577316 25 H -0.005598 0.019321 -0.079029 0.414198 -0.051480 -0.005639 26 H 0.014367 -0.061304 0.423015 -0.056839 0.013868 -0.000447 27 H -0.048617 0.422232 -0.072594 0.018902 -0.006218 0.000110 28 H 0.480500 -0.081188 0.034088 -0.017057 0.019297 -0.000424 29 H -0.013327 -0.001345 0.000014 0.003340 0.019811 0.000033 30 H 0.003768 -0.000416 0.000139 -0.000784 -0.003446 -0.000052 25 26 27 28 29 30 1 C 0.000009 -0.000020 0.000098 0.001264 0.333430 0.462483 2 O -0.000000 0.000000 0.000002 -0.001961 -0.048800 -0.038670 3 N -0.000018 0.000023 -0.000067 0.006911 -0.006434 -0.007420 4 C 0.003714 -0.000495 0.007728 0.005178 -0.064176 0.142522 5 C -0.000170 -0.000061 0.001216 0.004066 0.200115 -0.305825 6 H 0.000039 -0.000000 0.000000 -0.000011 -0.014411 0.005419 7 C 0.000198 0.000013 0.000004 0.005812 -0.077012 0.091627 8 C 0.001439 0.000079 0.000029 0.001244 0.046504 -0.058528 9 C 0.000192 -0.000007 0.000007 0.000016 0.004794 -0.008404 10 C -0.000016 0.000003 -0.000005 -0.000048 -0.001059 0.003547 11 C -0.000195 -0.000026 -0.000008 -0.000538 0.007234 -0.028036 12 C -0.001750 -0.000134 -0.000159 -0.005810 -0.025926 0.059687 13 H 0.000000 -0.000000 0.000001 0.000015 -0.000322 0.000660 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000017 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 16 H -0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000005 17 H 0.000001 0.000000 -0.000000 0.000000 -0.000149 0.000402 18 C 0.035821 0.004442 0.014003 -0.106766 -0.038142 0.034569 19 C -0.005598 0.014367 -0.048617 0.480500 -0.013327 0.003768 20 C 0.019321 -0.061304 0.422232 -0.081188 -0.001345 -0.000416 21 C -0.079029 0.423015 -0.072594 0.034088 0.000014 0.000139 22 C 0.414198 -0.056839 0.018902 -0.017057 0.003340 -0.000784 23 C -0.051480 0.013868 -0.006218 0.019297 0.019811 -0.003446 24 H -0.005639 -0.000447 0.000110 -0.000424 0.000033 -0.000052 25 H 0.589637 -0.005733 -0.000424 0.000094 -0.000000 -0.000000 26 H -0.005733 0.588634 -0.005584 -0.000375 -0.000000 -0.000000 27 H -0.000424 -0.005584 0.587326 -0.005651 0.000000 0.000000 28 H 0.000094 -0.000375 -0.005651 0.537975 0.000001 -0.000011 29 H -0.000000 -0.000000 0.000000 0.000001 0.603324 -0.048856 30 H -0.000000 -0.000000 0.000000 -0.000011 -0.048856 0.562762 Mulliken charges: 1 1 C -0.326540 2 O 0.068826 3 N -0.553628 4 C 0.453044 5 C -0.152767 6 H 0.093972 7 C 1.468202 8 C -0.272464 9 C -0.215333 10 C -0.088116 11 C -0.352707 12 C -0.813698 13 H 0.121289 14 H 0.088644 15 H 0.085594 16 H 0.085681 17 H 0.085198 18 C 0.938446 19 C -0.066048 20 C -0.373547 21 C -0.035544 22 C -0.490032 23 C -0.488185 24 H 0.102489 25 H 0.085390 26 H 0.086578 27 H 0.087671 28 H 0.123380 29 H 0.121361 30 H 0.132843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072335 2 O 0.068826 3 N -0.553628 4 C 0.453044 5 C -0.058795 7 C 1.468202 8 C -0.187266 9 C -0.129653 10 C -0.002521 11 C -0.264063 12 C -0.692409 18 C 0.938446 19 C 0.057332 20 C -0.285876 21 C 0.051035 22 C -0.404642 23 C -0.385696 APT charges: 1 1 C 0.286701 2 O -0.649793 3 N 0.115879 4 C 0.226795 5 C 0.046185 6 H -0.002663 7 C 0.035075 8 C -0.067753 9 C -0.014167 10 C -0.045011 11 C 0.000767 12 C -0.089985 13 H 0.058403 14 H 0.028678 15 H 0.031881 16 H 0.026622 17 H 0.031616 18 C 0.028504 19 C -0.057331 20 C -0.020893 21 C -0.050834 22 C -0.031078 23 C -0.059608 24 H 0.046727 25 H 0.029717 26 H 0.032151 27 H 0.026873 28 H 0.071629 29 H -0.042612 30 H 0.007526 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.251616 2 O -0.649793 3 N 0.115879 4 C 0.226795 5 C 0.043522 7 C 0.035075 8 C -0.036137 9 C 0.012455 10 C -0.013130 11 C 0.029445 12 C -0.031583 18 C 0.028504 19 C 0.014298 20 C 0.005980 21 C -0.018683 22 C -0.001361 23 C -0.012881 Electronic spatial extent (au): = 4089.4350 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9586 Y= -2.5747 Z= -1.8457 Tot= 3.3098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3454 YY= -104.5615 ZZ= -94.9003 XY= 1.4707 XZ= -2.3879 YZ= -2.8238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9236 YY= -7.2924 ZZ= 2.3688 XY= 1.4707 XZ= -2.3879 YZ= -2.8238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9559 YYY= -21.7650 ZZZ= 0.9568 XYY= 8.5988 XXY= -21.4433 XXZ= 18.1924 XZZ= 15.4971 YZZ= 4.3219 YYZ= -20.8851 XYZ= -6.9453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3438.4605 YYYY= -1671.1934 ZZZZ= -535.1212 XXXY= -7.6349 XXXZ= -69.3496 YYYX= 32.4197 YYYZ= -22.4964 ZZZX= 6.4587 ZZZY= -2.2250 XXYY= -765.1606 XXZZ= -670.5687 YYZZ= -347.8123 XXYZ= -0.6032 YYXZ= 3.0727 ZZXY= -19.5854 N-N= 1.109844444013D+03 E-N=-3.869516095590D+03 KE= 7.065856216920D+02 Exact polarizability: 211.558 4.379 192.192 -8.995 9.842 150.956 Approx polarizability: 295.857 5.342 327.461 -18.139 37.428 269.684 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 --- -4.2601 -2.8793 -0.0013 -0.0007 0.0008 1.4853 Low frequencies --- 29.3551 36.4938 44.1782 Diagonal vibrational polarizability: 29.7735650 17.5959291 17.5880763 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 -- 29.3365 36.4869 44.1771 Red. masses -- 3.9074 3.9107 4.8686 Frc consts -- 0.0020 0.0031 0.0056 IR Inten -- 0.1673 0.2257 0.6431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.03 0.01 0.03 0.04 0.09 0.06 2 8 0.01 -0.03 0.04 0.00 -0.03 0.07 -0.06 0.11 -0.00 3 7 0.01 -0.03 0.05 0.01 -0.04 0.07 -0.04 0.08 -0.03 4 6 -0.01 -0.02 0.04 0.00 -0.02 0.04 0.01 0.07 -0.02 5 6 -0.02 -0.02 0.02 -0.00 0.00 0.02 0.03 0.10 0.01 6 1 -0.04 -0.02 0.02 -0.01 0.01 0.02 0.04 0.13 -0.00 7 6 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.05 -0.01 8 6 0.06 0.06 -0.04 -0.15 -0.13 0.02 -0.10 -0.01 -0.02 9 6 0.10 0.08 -0.07 -0.14 -0.13 0.01 -0.18 -0.10 -0.04 10 6 0.08 0.03 -0.06 0.04 0.02 -0.01 -0.19 -0.14 -0.04 11 6 0.03 -0.05 -0.03 0.20 0.17 -0.02 -0.10 -0.08 -0.03 12 6 -0.01 -0.07 -0.01 0.19 0.16 -0.01 -0.01 0.01 -0.01 13 1 -0.05 -0.12 0.02 0.32 0.28 -0.02 0.05 0.06 -0.00 14 1 0.01 -0.09 -0.03 0.35 0.29 -0.04 -0.10 -0.11 -0.03 15 1 0.11 0.04 -0.09 0.05 0.03 -0.02 -0.26 -0.22 -0.04 16 1 0.14 0.14 -0.09 -0.27 -0.25 0.02 -0.25 -0.15 -0.04 17 1 0.08 0.10 -0.04 -0.28 -0.25 0.04 -0.10 0.02 -0.02 18 6 -0.02 -0.00 0.02 -0.01 -0.02 0.00 0.05 0.03 -0.01 19 6 -0.12 0.10 -0.16 -0.04 0.00 -0.05 0.00 0.02 -0.09 20 6 -0.13 0.13 -0.17 -0.05 0.01 -0.10 0.06 -0.04 -0.05 21 6 -0.06 0.04 -0.00 -0.04 0.01 -0.09 0.17 -0.09 0.06 22 6 0.03 -0.07 0.18 -0.00 -0.01 -0.03 0.21 -0.08 0.12 23 6 0.05 -0.09 0.19 0.01 -0.02 0.02 0.15 -0.02 0.09 24 1 0.12 -0.17 0.33 0.04 -0.04 0.06 0.19 -0.01 0.14 25 1 0.08 -0.14 0.31 0.01 -0.01 -0.02 0.29 -0.12 0.21 26 1 -0.08 0.05 -0.01 -0.05 0.02 -0.12 0.21 -0.14 0.09 27 1 -0.21 0.21 -0.32 -0.08 0.03 -0.14 0.02 -0.05 -0.11 28 1 -0.17 0.17 -0.29 -0.06 0.01 -0.07 -0.08 0.05 -0.17 29 1 -0.05 -0.02 0.02 -0.07 0.02 0.05 0.14 0.10 0.04 30 1 -0.01 -0.02 -0.02 -0.02 0.02 -0.00 0.02 0.07 0.17 4 5 6 A A A Frequencies -- 93.5488 127.3043 149.6757 Red. masses -- 5.5986 4.2224 4.8495 Frc consts -- 0.0289 0.0403 0.0640 IR Inten -- 5.6258 1.7218 2.1048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.12 -0.13 0.03 -0.18 0.04 -0.12 -0.07 2 8 0.22 -0.17 0.17 -0.03 0.06 -0.13 0.15 0.00 -0.06 3 7 0.17 -0.12 0.18 0.05 0.00 0.07 0.07 0.13 0.03 4 6 0.02 -0.01 -0.04 0.05 -0.04 0.14 -0.05 0.09 0.08 5 6 -0.04 0.02 -0.14 -0.02 -0.01 0.01 -0.11 -0.07 0.04 6 1 -0.05 0.01 -0.13 -0.12 -0.11 0.05 -0.19 -0.11 0.06 7 6 -0.03 0.06 -0.09 0.05 0.06 0.00 -0.16 -0.11 0.04 8 6 0.01 0.03 -0.03 0.04 0.06 -0.00 -0.14 -0.08 0.02 9 6 -0.05 0.03 0.06 -0.03 -0.01 0.00 -0.01 0.03 -0.02 10 6 -0.14 0.06 0.07 -0.09 -0.08 0.01 0.09 0.10 -0.03 11 6 -0.17 0.10 0.00 -0.05 -0.04 0.01 0.02 0.02 -0.00 12 6 -0.11 0.10 -0.08 0.03 0.03 0.01 -0.11 -0.10 0.03 13 1 -0.14 0.13 -0.13 0.04 0.04 0.01 -0.14 -0.14 0.05 14 1 -0.23 0.13 0.01 -0.08 -0.09 0.01 0.08 0.05 -0.01 15 1 -0.18 0.05 0.14 -0.16 -0.15 0.02 0.22 0.22 -0.06 16 1 -0.02 -0.01 0.11 -0.05 -0.03 0.00 0.02 0.08 -0.04 17 1 0.07 -0.00 -0.04 0.07 0.08 -0.00 -0.20 -0.11 0.03 18 6 0.00 0.01 -0.05 0.09 -0.07 0.19 -0.05 0.11 0.08 19 6 0.01 0.01 -0.05 0.05 -0.07 0.13 -0.10 -0.01 0.04 20 6 0.03 -0.01 0.00 -0.02 -0.00 -0.06 -0.02 -0.10 -0.04 21 6 0.06 -0.04 0.05 -0.05 0.06 -0.18 0.10 -0.07 -0.08 22 6 0.04 -0.03 0.03 0.02 0.03 -0.06 0.15 0.05 -0.05 23 6 0.02 -0.01 -0.02 0.09 -0.04 0.13 0.06 0.14 0.04 24 1 0.01 -0.01 -0.03 0.13 -0.05 0.20 0.10 0.23 0.07 25 1 0.06 -0.05 0.07 0.01 0.07 -0.13 0.26 0.08 -0.08 26 1 0.08 -0.06 0.10 -0.13 0.13 -0.36 0.16 -0.14 -0.14 27 1 0.03 -0.01 0.00 -0.06 0.01 -0.13 -0.07 -0.20 -0.08 28 1 -0.00 0.03 -0.08 0.06 -0.10 0.19 -0.20 -0.03 0.08 29 1 -0.41 0.11 0.02 -0.31 -0.07 -0.19 0.04 -0.15 -0.09 30 1 -0.03 0.07 -0.43 -0.11 0.15 -0.34 0.06 -0.22 -0.13 7 8 9 A A A Frequencies -- 189.2241 260.9226 290.4015 Red. masses -- 3.3562 4.0574 5.1506 Frc consts -- 0.0708 0.1628 0.2559 IR Inten -- 2.1166 0.4861 1.5091 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.13 0.11 -0.06 0.06 0.17 -0.08 0.00 2 8 -0.05 0.02 -0.00 0.04 0.01 -0.02 0.20 -0.09 0.00 3 7 0.01 -0.04 0.01 0.02 0.06 -0.01 0.03 0.06 -0.14 4 6 0.04 -0.03 0.00 -0.03 0.02 0.05 -0.02 0.03 -0.10 5 6 -0.00 0.02 -0.06 -0.01 -0.02 -0.02 0.02 -0.00 0.01 6 1 -0.03 0.14 -0.08 -0.07 0.05 -0.03 0.11 -0.08 0.02 7 6 -0.07 -0.06 -0.11 0.10 0.01 -0.12 -0.04 0.10 0.14 8 6 -0.05 -0.07 -0.06 0.19 0.02 -0.07 -0.07 0.20 0.04 9 6 -0.00 0.01 0.02 0.08 -0.04 0.03 -0.10 0.13 -0.08 10 6 -0.01 0.12 0.02 -0.09 -0.09 0.06 -0.11 0.00 -0.09 11 6 -0.09 0.11 -0.03 -0.02 0.05 -0.03 0.02 0.02 0.02 12 6 -0.13 0.01 -0.10 0.11 0.11 -0.13 0.03 0.11 0.13 13 1 -0.18 0.02 -0.16 0.13 0.19 -0.19 0.10 0.12 0.19 14 1 -0.11 0.17 -0.03 -0.09 0.09 -0.01 0.09 -0.07 0.00 15 1 0.05 0.21 0.07 -0.24 -0.19 0.14 -0.17 -0.10 -0.16 16 1 0.05 0.01 0.07 0.10 -0.08 0.09 -0.15 0.17 -0.15 17 1 -0.02 -0.13 -0.07 0.29 0.01 -0.09 -0.13 0.33 0.06 18 6 0.08 -0.07 0.07 -0.12 0.07 0.08 0.00 -0.06 -0.01 19 6 0.09 -0.04 0.08 -0.17 -0.03 0.05 0.03 -0.10 0.05 20 6 0.02 0.03 -0.01 -0.12 -0.11 0.00 -0.03 -0.06 0.00 21 6 -0.05 0.06 -0.08 -0.04 -0.10 -0.01 -0.11 -0.03 -0.06 22 6 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.07 -0.08 0.03 23 6 0.06 -0.08 0.09 -0.08 0.09 0.05 -0.02 -0.12 0.06 24 1 0.07 -0.13 0.13 -0.05 0.15 0.06 -0.02 -0.17 0.08 25 1 -0.05 -0.01 -0.01 0.08 0.04 -0.03 -0.07 -0.09 0.04 26 1 -0.12 0.14 -0.18 0.02 -0.16 -0.03 -0.17 0.04 -0.14 27 1 0.01 0.08 -0.04 -0.14 -0.18 -0.01 -0.01 -0.02 0.01 28 1 0.13 -0.05 0.10 -0.27 -0.05 0.08 0.05 -0.13 0.10 29 1 0.45 0.07 0.11 0.31 0.01 0.04 0.27 -0.02 0.01 30 1 0.11 -0.19 0.40 0.09 -0.20 0.21 0.17 -0.23 0.04 10 11 12 A A A Frequencies -- 318.6914 360.3255 411.9929 Red. masses -- 5.2242 5.3233 2.8576 Frc consts -- 0.3126 0.4072 0.2858 IR Inten -- 0.1076 0.2188 0.0438 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 -0.01 0.06 0.23 -0.06 -0.00 0.00 0.00 2 8 -0.08 0.11 -0.21 0.09 0.16 -0.01 0.01 -0.01 0.01 3 7 0.19 -0.13 0.24 0.14 0.07 0.04 -0.01 0.00 -0.01 4 6 0.09 -0.08 0.15 0.07 0.09 -0.03 -0.01 0.01 -0.01 5 6 -0.02 -0.02 0.03 0.13 0.17 -0.04 0.00 0.00 -0.00 6 1 -0.07 -0.07 0.05 0.18 0.19 -0.06 0.00 -0.00 -0.00 7 6 -0.02 0.03 0.06 0.05 0.05 -0.02 0.00 0.00 -0.00 8 6 -0.05 0.09 0.01 -0.05 -0.10 0.03 0.01 0.01 -0.00 9 6 -0.05 0.07 -0.03 -0.01 -0.07 0.03 -0.01 -0.01 0.00 10 6 -0.06 0.02 -0.04 0.14 0.05 0.01 0.00 0.00 -0.00 11 6 -0.01 0.02 0.01 -0.01 -0.07 0.01 0.01 0.01 -0.00 12 6 -0.00 0.05 0.06 -0.06 -0.11 0.00 -0.01 -0.01 0.00 13 1 0.01 0.05 0.07 -0.13 -0.19 0.03 -0.03 -0.02 0.00 14 1 0.02 -0.02 0.01 -0.07 -0.09 0.02 0.02 0.02 -0.00 15 1 -0.08 -0.01 -0.07 0.27 0.18 0.00 0.00 0.00 0.00 16 1 -0.06 0.09 -0.06 -0.06 -0.11 0.03 -0.02 -0.02 0.00 17 1 -0.08 0.14 0.02 -0.10 -0.18 0.03 0.02 0.02 -0.00 18 6 0.03 -0.04 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 19 6 -0.04 0.03 -0.15 -0.06 -0.11 -0.02 -0.08 0.08 -0.16 20 6 -0.00 0.00 -0.03 -0.09 -0.12 -0.01 0.09 -0.09 0.17 21 6 0.03 -0.07 0.12 -0.16 -0.13 0.00 -0.01 0.01 -0.01 22 6 -0.07 -0.01 -0.06 -0.13 -0.08 0.03 -0.08 0.08 -0.16 23 6 -0.07 -0.00 -0.12 -0.11 -0.07 0.03 0.09 -0.09 0.17 24 1 -0.11 -0.01 -0.18 -0.13 -0.13 0.01 0.20 -0.20 0.40 25 1 -0.10 0.01 -0.09 -0.08 -0.07 0.02 -0.18 0.18 -0.35 26 1 0.10 -0.14 0.29 -0.16 -0.13 -0.01 -0.02 0.02 -0.04 27 1 0.00 0.04 -0.03 -0.07 -0.07 -0.00 0.19 -0.19 0.37 28 1 -0.07 0.09 -0.25 -0.13 -0.13 0.01 -0.19 0.18 -0.35 29 1 0.44 -0.08 -0.11 -0.07 0.20 -0.04 -0.01 0.00 0.01 30 1 0.07 -0.23 0.25 0.07 0.34 -0.15 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 415.4769 436.2217 471.3848 Red. masses -- 2.8590 5.2348 4.6478 Frc consts -- 0.2908 0.5869 0.6085 IR Inten -- 0.0284 8.9118 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 -0.03 0.02 0.03 0.01 0.01 2 8 -0.01 -0.00 -0.01 0.14 0.05 0.07 -0.01 -0.12 0.02 3 7 0.01 -0.01 0.00 -0.11 0.25 -0.09 -0.04 -0.08 -0.17 4 6 -0.00 -0.00 -0.01 0.05 0.03 0.26 0.11 -0.16 0.02 5 6 -0.00 0.00 -0.01 -0.05 -0.03 0.18 0.16 -0.03 0.02 6 1 0.01 0.00 -0.01 -0.31 -0.02 0.22 0.20 -0.04 0.02 7 6 -0.00 -0.00 0.00 0.00 -0.06 -0.05 0.17 0.10 0.01 8 6 0.15 0.14 -0.02 0.03 -0.02 -0.08 -0.04 0.00 -0.03 9 6 -0.15 -0.13 0.02 0.01 -0.01 -0.01 -0.10 -0.03 -0.05 10 6 -0.00 -0.00 0.00 -0.06 0.03 0.01 0.03 0.16 -0.06 11 6 0.15 0.14 -0.02 -0.03 0.06 -0.01 -0.10 -0.01 0.02 12 6 -0.15 -0.14 0.02 -0.02 0.00 -0.07 -0.06 0.02 0.04 13 1 -0.33 -0.31 0.05 -0.04 0.05 -0.13 -0.20 -0.07 0.01 14 1 0.33 0.31 -0.04 -0.02 0.11 -0.01 -0.18 -0.17 0.02 15 1 -0.01 -0.02 0.00 -0.08 0.02 0.04 0.11 0.23 -0.07 16 1 -0.33 -0.30 0.04 0.05 -0.03 0.05 -0.20 -0.16 -0.00 17 1 0.33 0.32 -0.04 0.07 -0.01 -0.08 -0.20 -0.05 -0.01 18 6 -0.00 0.00 0.00 0.13 -0.12 0.04 0.02 -0.03 0.20 19 6 0.00 -0.00 0.02 0.08 -0.04 -0.13 -0.09 0.06 0.04 20 6 -0.01 0.01 -0.01 0.02 0.04 -0.07 -0.07 0.02 -0.05 21 6 0.00 0.00 -0.00 -0.00 -0.06 0.12 0.08 -0.05 0.09 22 6 0.01 -0.00 0.01 -0.10 -0.04 -0.06 0.01 0.08 -0.07 23 6 -0.01 0.01 -0.01 -0.02 -0.10 -0.10 -0.02 0.09 0.03 24 1 -0.01 0.02 -0.02 -0.10 -0.16 -0.20 -0.05 0.23 -0.06 25 1 0.02 -0.01 0.03 -0.21 -0.01 -0.13 -0.01 0.17 -0.22 26 1 0.00 0.00 -0.00 0.02 -0.08 0.27 0.16 -0.13 0.15 27 1 -0.02 0.01 -0.02 0.02 0.17 -0.12 -0.17 0.02 -0.20 28 1 0.01 -0.01 0.03 0.08 0.02 -0.23 -0.20 0.11 -0.07 29 1 0.01 0.00 -0.00 -0.23 -0.13 0.01 -0.06 -0.02 0.02 30 1 0.00 -0.00 0.01 -0.00 0.02 -0.20 0.02 0.13 -0.02 16 17 18 A A A Frequencies -- 530.4937 563.3826 634.2961 Red. masses -- 3.4760 3.4086 6.4019 Frc consts -- 0.5764 0.6374 1.5175 IR Inten -- 15.0453 20.5401 0.0062 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.01 0.01 -0.06 -0.02 0.00 -0.02 0.00 2 8 0.00 -0.01 0.03 0.03 -0.05 -0.01 -0.01 0.00 -0.00 3 7 0.01 -0.03 -0.03 -0.04 0.05 0.04 -0.01 0.00 0.02 4 6 -0.03 0.03 -0.13 -0.12 0.06 0.00 -0.02 0.03 -0.01 5 6 -0.03 0.06 -0.12 -0.18 0.05 -0.10 0.02 -0.02 0.00 6 1 0.08 0.10 -0.15 -0.23 -0.01 -0.07 0.07 -0.03 -0.00 7 6 -0.17 -0.07 0.02 0.06 0.20 -0.05 0.00 0.01 0.08 8 6 -0.02 0.00 0.07 0.02 0.06 0.07 0.07 -0.06 0.14 9 6 0.07 0.05 0.03 -0.06 -0.06 0.08 0.13 -0.15 -0.09 10 6 -0.03 -0.13 0.03 0.18 -0.00 0.04 0.00 -0.01 -0.09 11 6 0.09 0.01 -0.02 -0.02 -0.11 -0.03 -0.07 0.05 -0.17 12 6 0.00 -0.02 0.01 0.06 0.00 -0.05 -0.11 0.13 0.07 13 1 0.17 0.06 0.06 -0.05 -0.19 0.07 -0.08 0.11 0.12 14 1 0.23 0.17 -0.04 -0.28 -0.24 0.01 0.01 -0.04 -0.18 15 1 -0.06 -0.17 0.03 0.19 0.00 0.03 -0.05 0.08 0.14 16 1 0.18 0.23 -0.05 -0.31 -0.20 0.02 0.09 -0.12 -0.14 17 1 0.13 0.09 0.05 -0.07 -0.16 0.08 -0.00 0.03 0.16 18 6 0.09 -0.09 0.20 0.02 -0.06 0.04 0.07 -0.07 -0.06 19 6 -0.00 -0.00 0.02 0.02 -0.01 -0.00 -0.04 -0.24 -0.09 20 6 -0.05 0.03 -0.08 -0.01 0.04 -0.01 -0.26 -0.02 0.12 21 6 0.06 -0.07 0.11 0.04 0.02 0.04 -0.06 0.07 0.08 22 6 -0.04 0.05 -0.09 -0.01 0.00 -0.04 0.05 0.26 0.11 23 6 0.00 0.00 0.04 0.04 -0.05 -0.02 0.24 0.02 -0.11 24 1 -0.09 0.11 -0.15 0.01 -0.02 -0.08 0.17 -0.10 -0.16 25 1 -0.15 0.17 -0.32 -0.10 0.02 -0.09 -0.09 0.24 0.13 26 1 0.08 -0.09 0.15 0.04 0.02 0.05 0.11 -0.14 -0.14 27 1 -0.17 0.14 -0.31 -0.05 0.08 -0.10 -0.21 0.12 0.13 28 1 -0.13 0.10 -0.18 0.04 0.04 -0.09 0.06 -0.20 -0.16 29 1 0.02 0.15 0.03 0.30 0.14 0.02 -0.02 -0.04 -0.01 30 1 0.01 0.05 0.01 0.01 -0.36 0.16 -0.00 0.02 -0.00 19 20 21 A A A Frequencies -- 635.9222 666.5448 689.4616 Red. masses -- 6.4173 4.4959 6.1269 Frc consts -- 1.5290 1.1769 1.7160 IR Inten -- 0.2661 3.3987 12.2859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.06 0.13 -0.05 0.06 0.08 -0.01 2 8 0.00 -0.03 -0.02 0.05 -0.06 -0.01 0.08 0.08 -0.04 3 7 -0.00 -0.03 -0.02 -0.05 -0.03 -0.12 0.02 0.00 0.05 4 6 0.01 -0.02 0.00 0.14 -0.20 0.23 -0.17 0.01 -0.04 5 6 0.01 0.03 -0.00 -0.01 0.10 -0.03 0.04 0.04 0.08 6 1 -0.01 0.05 -0.01 -0.22 0.08 0.01 0.17 0.08 0.04 7 6 0.01 -0.04 -0.11 -0.10 0.09 -0.03 0.05 -0.05 0.02 8 6 -0.10 0.06 -0.22 -0.08 0.01 0.13 0.03 -0.05 -0.06 9 6 -0.17 0.21 0.10 0.02 0.05 0.07 0.03 -0.04 -0.05 10 6 -0.03 0.02 0.11 0.04 -0.14 0.04 -0.05 0.05 -0.02 11 6 0.10 -0.06 0.26 0.04 0.01 -0.12 -0.01 0.02 0.05 12 6 0.16 -0.19 -0.08 -0.06 -0.03 -0.06 -0.00 0.00 0.04 13 1 0.12 -0.13 -0.18 0.09 -0.02 0.05 -0.01 0.07 -0.04 14 1 0.04 0.07 0.27 0.10 0.21 -0.13 0.07 0.00 0.04 15 1 0.05 -0.09 -0.21 0.09 -0.07 0.06 -0.02 0.09 -0.01 16 1 -0.08 0.19 0.20 0.07 0.25 -0.09 0.12 -0.05 0.03 17 1 0.01 -0.02 -0.24 0.06 0.02 0.11 0.03 0.03 -0.06 18 6 0.03 -0.05 -0.05 -0.07 -0.03 -0.02 -0.20 -0.18 0.01 19 6 -0.05 -0.16 -0.06 -0.08 0.05 -0.01 -0.15 0.08 0.14 20 6 -0.19 -0.01 0.09 -0.04 0.01 0.07 -0.14 0.11 0.12 21 6 -0.04 0.06 0.04 0.02 0.08 -0.07 0.22 0.18 0.01 22 6 0.04 0.18 0.07 0.04 -0.03 0.00 0.08 -0.18 -0.14 23 6 0.16 0.02 -0.08 -0.01 0.00 -0.08 0.07 -0.21 -0.11 24 1 0.13 -0.06 -0.09 0.12 -0.04 0.15 0.13 0.05 -0.14 25 1 -0.04 0.15 0.12 0.12 -0.18 0.28 -0.28 -0.22 -0.14 26 1 0.10 -0.10 -0.10 0.12 -0.02 0.08 0.16 0.23 -0.06 27 1 -0.15 0.05 0.13 0.06 -0.20 0.30 -0.32 -0.12 -0.06 28 1 0.04 -0.14 -0.08 0.07 -0.03 0.16 0.05 0.19 -0.01 29 1 0.01 0.02 -0.02 0.17 0.23 -0.02 -0.01 -0.02 -0.05 30 1 0.02 0.03 -0.01 0.07 0.02 0.02 0.07 0.13 -0.09 22 23 24 A A A Frequencies -- 703.6270 713.9853 764.9761 Red. masses -- 1.7683 1.6332 2.5710 Frc consts -- 0.5158 0.4905 0.8864 IR Inten -- 39.5232 42.3845 18.2130 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 0.04 0.02 -0.09 2 8 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.10 -0.02 3 7 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.09 0.02 0.07 4 6 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.06 0.04 0.05 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.07 -0.04 6 1 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.11 -0.05 0.01 7 6 0.00 -0.00 0.00 -0.07 -0.06 0.01 0.15 0.09 0.00 8 6 0.00 -0.00 -0.01 0.04 0.05 -0.00 -0.04 -0.10 -0.04 9 6 -0.00 -0.01 -0.00 -0.10 -0.09 0.02 0.04 -0.04 -0.05 10 6 -0.00 0.01 -0.00 0.05 0.04 -0.00 -0.12 -0.04 -0.01 11 6 -0.00 -0.00 0.01 -0.10 -0.09 0.01 0.02 0.01 0.08 12 6 0.00 0.00 0.01 0.05 0.04 -0.01 -0.06 -0.05 0.08 13 1 0.01 0.01 -0.00 0.36 0.33 -0.04 0.01 0.05 0.03 14 1 0.01 -0.00 0.00 0.14 0.14 -0.02 0.42 0.26 0.02 15 1 0.01 0.02 -0.00 0.44 0.40 -0.05 0.26 0.32 -0.06 16 1 0.01 -0.00 0.00 0.14 0.15 -0.02 0.45 0.26 -0.02 17 1 0.01 0.01 -0.01 0.37 0.35 -0.04 0.05 0.05 -0.05 18 6 -0.04 0.04 -0.08 0.00 -0.00 0.00 0.00 0.02 -0.02 19 6 0.03 -0.03 0.06 -0.00 0.00 -0.00 0.03 -0.01 -0.01 20 6 -0.06 0.06 -0.11 0.00 -0.00 0.00 0.03 -0.00 -0.02 21 6 0.03 -0.03 0.06 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 22 6 -0.06 0.06 -0.12 0.00 0.00 0.01 -0.01 0.01 0.01 23 6 0.03 -0.03 0.06 -0.00 0.01 -0.00 -0.00 0.01 0.02 24 1 0.22 -0.22 0.43 -0.00 0.00 -0.00 -0.02 0.00 0.00 25 1 0.07 -0.07 0.14 0.01 -0.00 0.01 -0.01 0.05 -0.05 26 1 0.25 -0.25 0.49 -0.00 -0.00 -0.01 -0.06 0.03 -0.04 27 1 0.06 -0.06 0.12 0.01 -0.00 0.01 0.02 0.06 -0.07 28 1 0.20 -0.20 0.39 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 29 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.26 0.19 -0.05 30 1 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.12 0.11 25 26 27 A A A Frequencies -- 772.0636 791.5458 814.2814 Red. masses -- 2.3844 2.5280 4.6774 Frc consts -- 0.8374 0.9332 1.8273 IR Inten -- 20.0697 16.4130 3.7408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.03 0.04 0.12 -0.07 -0.16 -0.04 0.10 2 8 0.00 0.01 0.03 0.01 -0.03 0.01 0.01 0.22 0.13 3 7 -0.02 0.01 -0.01 -0.05 -0.02 -0.02 0.16 0.03 -0.14 4 6 -0.01 0.01 -0.01 0.05 -0.06 0.10 0.14 -0.09 -0.00 5 6 -0.06 0.01 -0.11 -0.06 0.04 -0.06 -0.16 -0.15 -0.18 6 1 -0.10 -0.02 -0.09 -0.24 -0.02 -0.01 -0.20 -0.14 -0.18 7 6 -0.02 -0.07 0.02 -0.09 -0.11 0.02 0.10 0.08 -0.01 8 6 0.05 -0.02 -0.05 0.06 0.00 -0.03 -0.02 -0.02 0.01 9 6 0.03 -0.05 -0.06 0.03 -0.04 -0.05 -0.00 -0.02 -0.02 10 6 -0.02 0.07 -0.04 0.02 0.08 -0.03 -0.07 -0.03 -0.02 11 6 0.01 -0.01 0.10 0.01 -0.01 0.08 0.02 -0.01 0.07 12 6 0.03 0.03 0.09 0.03 0.04 0.07 -0.02 -0.00 0.07 13 1 -0.02 0.03 0.06 0.03 0.06 0.05 -0.09 -0.07 0.09 14 1 -0.01 -0.21 0.10 -0.11 -0.27 0.09 0.24 0.07 0.04 15 1 -0.14 -0.05 -0.04 -0.23 -0.16 -0.01 0.23 0.22 -0.09 16 1 -0.03 -0.20 0.04 -0.15 -0.28 0.04 0.23 0.19 -0.04 17 1 -0.02 -0.00 -0.04 0.01 0.01 -0.03 -0.05 -0.01 0.01 18 6 0.07 -0.07 0.14 -0.06 0.06 -0.12 -0.03 0.02 -0.05 19 6 -0.03 0.03 -0.07 0.02 -0.02 0.03 -0.02 -0.00 0.02 20 6 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.04 -0.00 0.03 21 6 -0.05 0.05 -0.09 0.03 -0.04 0.07 0.03 0.00 0.03 22 6 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 23 6 -0.04 0.03 -0.07 0.02 -0.01 0.05 0.01 -0.03 -0.01 24 1 0.03 -0.04 0.07 -0.01 0.01 0.00 0.03 -0.04 0.01 25 1 0.22 -0.22 0.42 -0.14 0.17 -0.30 -0.09 0.03 -0.12 26 1 0.18 -0.17 0.35 -0.16 0.15 -0.30 -0.05 0.07 -0.17 27 1 0.19 -0.19 0.37 -0.13 0.14 -0.27 -0.12 0.02 -0.10 28 1 0.01 -0.00 0.00 0.01 -0.02 0.02 0.02 0.00 0.03 29 1 0.13 0.20 0.02 0.20 0.28 -0.02 -0.03 0.14 0.19 30 1 -0.01 -0.08 0.07 0.03 -0.02 0.07 -0.12 -0.40 0.07 28 29 30 A A A Frequencies -- 853.1904 856.5881 892.4032 Red. masses -- 1.2533 1.2493 7.1208 Frc consts -- 0.5375 0.5401 3.3412 IR Inten -- 0.1534 0.1595 24.3848 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 -0.15 0.22 0.22 2 8 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.19 -0.03 -0.21 3 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.11 -0.16 -0.11 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.13 -0.12 5 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.26 0.10 0.30 6 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.13 0.27 0.24 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.00 8 6 -0.00 -0.00 0.00 -0.06 -0.05 0.01 0.04 -0.02 -0.06 9 6 -0.00 -0.00 0.00 -0.05 -0.05 0.01 0.05 -0.08 -0.03 10 6 0.00 0.00 0.00 0.01 0.01 -0.00 -0.04 -0.01 0.01 11 6 0.00 0.00 -0.00 0.05 0.05 -0.01 -0.01 0.01 0.02 12 6 0.00 0.00 -0.00 0.05 0.05 -0.01 0.03 0.02 -0.00 13 1 -0.02 -0.02 0.00 -0.34 -0.33 0.04 -0.15 -0.15 0.02 14 1 -0.03 -0.02 0.00 -0.37 -0.34 0.04 0.02 0.02 0.02 15 1 -0.01 -0.01 0.00 -0.04 -0.04 0.01 0.15 0.21 0.07 16 1 0.02 0.02 -0.00 0.33 0.31 -0.04 0.20 -0.03 0.04 17 1 0.03 0.03 -0.00 0.38 0.36 -0.05 -0.11 -0.16 -0.05 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.04 0.01 19 6 0.03 -0.03 0.06 -0.00 0.00 -0.00 0.05 -0.03 -0.02 20 6 0.03 -0.03 0.06 -0.00 0.00 -0.00 0.08 -0.02 -0.05 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.04 -0.02 -0.01 22 6 -0.03 0.03 -0.05 0.00 -0.00 0.00 -0.00 0.11 0.04 23 6 -0.03 0.03 -0.07 0.00 -0.00 0.00 -0.01 0.05 0.05 24 1 0.22 -0.22 0.44 -0.02 0.01 -0.03 -0.04 0.10 -0.01 25 1 0.18 -0.18 0.36 -0.01 0.01 -0.03 0.14 0.12 0.07 26 1 -0.03 0.03 -0.06 0.00 -0.00 0.01 0.02 -0.08 0.07 27 1 -0.22 0.21 -0.42 0.02 -0.02 0.03 0.12 0.08 -0.03 28 1 -0.20 0.19 -0.37 0.01 -0.01 0.03 0.03 0.02 -0.11 29 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.08 0.08 0.04 30 1 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.08 -0.11 0.09 31 32 33 A A A Frequencies -- 922.7086 930.1330 935.4005 Red. masses -- 4.3143 1.6675 1.5254 Frc consts -- 2.1642 0.8500 0.7864 IR Inten -- 62.1120 19.6007 13.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.17 -0.04 -0.02 0.02 0.01 -0.01 0.01 2 8 0.08 0.23 0.13 0.07 0.07 -0.01 0.04 0.03 -0.01 3 7 -0.21 -0.17 0.04 -0.06 -0.05 0.01 -0.05 -0.03 0.02 4 6 -0.02 -0.07 -0.08 -0.01 -0.03 -0.02 -0.02 -0.00 -0.03 5 6 -0.03 -0.08 0.06 -0.00 0.01 -0.00 0.01 0.00 -0.01 6 1 -0.11 -0.29 0.13 0.05 0.01 -0.01 0.07 0.02 -0.02 7 6 0.01 -0.02 0.02 0.06 0.05 -0.01 -0.00 -0.00 0.00 8 6 0.03 0.04 -0.00 -0.08 -0.07 0.01 0.01 0.01 -0.00 9 6 -0.03 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.04 0.01 0.07 0.06 -0.01 -0.01 -0.01 0.00 11 6 -0.00 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.03 0.02 -0.03 -0.07 -0.07 0.01 0.01 0.01 -0.00 13 1 -0.19 -0.18 -0.03 0.37 0.35 -0.05 -0.04 -0.03 0.00 14 1 -0.08 0.01 -0.03 0.03 0.03 -0.00 -0.01 -0.01 0.00 15 1 0.21 0.19 -0.01 -0.40 -0.38 0.05 0.04 0.04 -0.01 16 1 0.05 0.10 -0.01 -0.07 -0.07 0.01 0.01 0.01 -0.00 17 1 -0.19 -0.17 0.03 0.41 0.39 -0.05 -0.04 -0.04 0.00 18 6 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 0.02 -0.04 0.06 19 6 0.03 -0.02 0.02 0.01 -0.00 -0.00 -0.03 0.03 -0.07 20 6 0.04 -0.01 -0.02 0.02 -0.00 -0.01 0.00 0.01 -0.03 21 6 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 0.04 -0.04 0.08 22 6 -0.00 0.07 0.02 0.00 0.02 0.01 0.01 0.00 0.03 23 6 -0.01 0.02 0.06 -0.01 0.01 0.01 -0.05 0.05 -0.09 24 1 -0.12 0.13 -0.14 -0.01 0.03 -0.00 0.24 -0.22 0.49 25 1 0.11 0.06 0.07 0.02 0.03 0.00 -0.05 0.08 -0.12 26 1 0.11 -0.12 0.16 0.01 -0.02 0.01 -0.24 0.23 -0.46 27 1 0.04 0.03 -0.04 0.02 0.01 -0.01 0.08 -0.05 0.11 28 1 -0.06 0.07 -0.16 0.00 0.00 -0.02 0.20 -0.20 0.38 29 1 0.14 -0.02 -0.18 0.04 -0.05 -0.02 -0.02 -0.06 -0.02 30 1 0.21 -0.20 -0.31 -0.01 -0.18 -0.03 0.02 -0.01 -0.06 34 35 36 A A A Frequencies -- 952.8736 981.8563 984.2027 Red. masses -- 4.1657 1.3762 1.3702 Frc consts -- 2.2285 0.7817 0.7820 IR Inten -- 75.3660 0.4169 0.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 -0.18 -0.03 0.15 -0.01 -0.00 0.00 -0.00 -0.00 0.00 3 7 0.22 0.01 -0.11 0.01 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.05 0.02 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.12 -0.02 0.21 -0.00 0.00 0.01 -0.00 -0.00 0.00 6 1 -0.36 -0.33 0.34 -0.00 0.01 0.00 0.01 -0.00 -0.00 7 6 0.04 0.03 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 8 6 -0.04 -0.04 -0.02 0.06 0.06 -0.01 -0.00 -0.00 0.00 9 6 0.02 -0.00 -0.00 -0.08 -0.08 0.01 0.00 0.00 -0.00 10 6 0.03 0.03 0.01 0.03 0.02 -0.00 -0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.04 0.05 0.05 -0.00 -0.00 -0.00 -0.00 12 6 -0.01 -0.04 -0.04 -0.06 -0.06 0.01 0.00 -0.00 -0.00 13 1 0.14 0.12 -0.07 0.33 0.32 -0.04 -0.00 -0.00 -0.00 14 1 0.03 0.14 -0.04 -0.26 -0.24 0.03 0.00 0.00 -0.00 15 1 -0.19 -0.13 0.10 -0.15 -0.14 0.02 -0.01 -0.00 0.00 16 1 -0.01 -0.06 0.03 0.44 0.41 -0.06 -0.00 -0.00 -0.00 17 1 0.19 0.20 -0.04 -0.34 -0.32 0.04 0.01 0.01 0.00 18 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.03 0.03 -0.07 20 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.02 0.04 21 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.03 -0.02 0.04 22 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.05 0.05 -0.09 23 6 -0.01 0.01 -0.04 -0.00 -0.00 0.00 0.03 -0.03 0.07 24 1 0.08 -0.11 0.14 -0.00 0.00 -0.00 -0.18 0.18 -0.34 25 1 -0.02 0.02 -0.04 0.00 -0.00 0.00 0.27 -0.26 0.52 26 1 -0.07 0.06 -0.14 0.00 0.00 -0.00 -0.13 0.13 -0.26 27 1 0.04 -0.04 0.08 -0.00 0.00 -0.00 -0.11 0.11 -0.22 28 1 0.08 -0.03 0.08 0.00 -0.00 0.00 0.20 -0.19 0.36 29 1 0.12 0.27 -0.03 0.00 0.00 0.00 0.01 0.01 -0.00 30 1 0.10 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1000.8005 1002.5723 1003.6739 Red. masses -- 1.9290 1.3991 1.6027 Frc consts -- 1.1384 0.8286 0.9512 IR Inten -- 1.9467 0.1276 0.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 0.03 -0.05 -0.00 0.03 -0.08 -0.00 2 8 -0.04 0.02 0.03 -0.01 0.01 0.01 -0.02 0.01 0.01 3 7 0.02 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.02 4 6 0.02 -0.02 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 5 6 -0.02 0.14 0.02 -0.01 0.05 0.00 -0.01 0.09 0.01 6 1 -0.05 0.30 -0.02 -0.00 0.13 -0.02 -0.04 0.22 -0.02 7 6 -0.04 0.04 -0.03 -0.02 0.02 -0.01 -0.03 0.03 -0.02 8 6 -0.02 -0.01 -0.05 0.01 0.01 -0.02 -0.00 0.01 -0.04 9 6 0.07 -0.01 -0.04 -0.02 -0.05 -0.01 0.01 -0.04 -0.02 10 6 -0.02 -0.08 0.03 0.06 0.03 0.00 0.05 -0.00 0.01 11 6 0.06 0.05 0.05 -0.05 -0.05 0.03 -0.02 -0.03 0.04 12 6 -0.05 0.01 0.05 0.02 0.05 0.01 -0.00 0.05 0.03 13 1 0.17 0.20 0.04 -0.22 -0.19 0.05 -0.14 -0.09 0.06 14 1 -0.30 -0.32 0.10 0.33 0.30 -0.01 0.19 0.15 0.02 15 1 0.33 0.25 -0.00 -0.27 -0.28 0.05 -0.12 -0.17 0.04 16 1 -0.16 -0.25 0.01 0.21 0.16 -0.04 0.13 0.06 -0.03 17 1 0.07 0.07 -0.07 -0.09 -0.08 -0.01 -0.06 -0.05 -0.04 18 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 19 6 -0.01 0.03 -0.01 -0.02 0.03 -0.04 0.02 -0.01 0.06 20 6 0.01 -0.02 0.03 0.03 -0.03 0.05 -0.04 0.04 -0.07 21 6 -0.03 -0.01 -0.02 -0.03 0.02 -0.04 0.02 -0.04 0.05 22 6 0.01 -0.00 0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 23 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 24 1 0.02 0.00 0.01 0.04 -0.02 0.06 -0.04 0.05 -0.10 25 1 -0.03 0.05 -0.08 -0.08 0.09 -0.16 0.12 -0.11 0.21 26 1 0.06 -0.09 0.12 0.12 -0.13 0.24 -0.17 0.14 -0.32 27 1 -0.10 0.08 -0.18 -0.17 0.17 -0.33 0.20 -0.22 0.42 28 1 0.07 -0.04 0.14 0.13 -0.12 0.25 -0.17 0.18 -0.31 29 1 -0.18 -0.22 -0.00 -0.10 -0.10 0.00 -0.13 -0.16 -0.00 30 1 0.08 -0.08 -0.26 0.04 0.00 -0.12 0.06 -0.04 -0.18 40 41 42 A A A Frequencies -- 1015.7054 1022.4776 1029.7932 Red. masses -- 5.1705 5.6274 4.6172 Frc consts -- 3.1428 3.4663 2.8849 IR Inten -- 2.6722 0.8070 6.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.03 0.04 -0.08 -0.00 0.12 0.05 0.05 2 8 0.04 -0.01 -0.01 -0.02 0.02 0.02 -0.02 0.02 -0.00 3 7 -0.07 -0.04 0.03 0.02 -0.01 -0.03 0.06 0.05 -0.02 4 6 0.12 0.05 -0.08 -0.03 -0.04 0.03 -0.19 -0.07 0.11 5 6 -0.00 0.02 0.07 -0.02 0.11 -0.02 -0.00 -0.13 -0.11 6 1 -0.12 -0.14 0.13 0.06 0.25 -0.07 0.15 0.04 -0.18 7 6 0.00 -0.02 0.02 -0.04 0.04 -0.03 0.03 0.01 -0.02 8 6 0.00 0.00 -0.01 0.05 -0.01 0.35 -0.01 -0.01 -0.02 9 6 -0.00 -0.00 0.01 0.05 -0.05 -0.05 -0.02 0.03 0.02 10 6 -0.01 0.01 0.01 -0.23 0.23 -0.14 0.03 -0.04 -0.00 11 6 -0.01 0.00 -0.03 0.01 -0.01 0.09 0.01 -0.00 0.00 12 6 0.02 -0.01 -0.02 0.18 -0.21 -0.20 -0.05 0.04 0.05 13 1 0.00 -0.04 -0.01 0.16 -0.23 -0.21 -0.00 0.10 0.02 14 1 -0.02 0.04 -0.03 0.05 -0.02 0.07 0.03 -0.06 0.00 15 1 -0.03 0.02 0.05 -0.24 0.23 -0.14 0.06 -0.07 -0.09 16 1 0.02 0.00 0.03 0.05 -0.05 -0.03 -0.05 0.05 -0.02 17 1 -0.03 -0.01 -0.00 0.03 0.00 0.36 0.06 -0.02 -0.03 18 6 0.12 0.07 -0.01 -0.04 -0.03 -0.00 -0.16 -0.10 0.02 19 6 -0.05 0.29 0.16 -0.00 0.02 0.02 -0.02 0.11 0.08 20 6 -0.07 0.02 0.06 0.04 -0.01 -0.03 0.19 -0.05 -0.13 21 6 -0.22 -0.22 -0.00 -0.03 -0.02 0.00 -0.11 -0.08 0.02 22 6 -0.00 -0.06 -0.03 -0.00 0.04 0.02 -0.03 0.17 0.10 23 6 0.25 -0.05 -0.15 0.03 -0.01 -0.02 0.16 -0.06 -0.10 24 1 0.22 -0.14 -0.20 0.03 0.01 -0.02 0.11 -0.08 -0.17 25 1 0.04 -0.07 -0.04 0.00 0.03 0.03 -0.12 0.12 0.16 26 1 -0.19 -0.27 -0.02 -0.03 -0.01 -0.01 -0.16 -0.02 0.05 27 1 -0.13 0.02 0.01 0.05 -0.01 -0.00 0.20 -0.07 -0.12 28 1 -0.05 0.26 0.26 -0.02 0.05 -0.02 -0.11 0.11 0.07 29 1 0.23 0.09 -0.07 -0.16 -0.14 0.02 -0.24 -0.04 0.10 30 1 -0.09 -0.29 0.16 0.07 -0.04 -0.21 0.11 0.51 -0.12 43 44 45 A A A Frequencies -- 1052.5908 1053.9044 1082.0397 Red. masses -- 2.1526 2.0224 2.1018 Frc consts -- 1.4052 1.3235 1.4499 IR Inten -- 4.6755 4.1019 0.3901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.06 0.03 0.03 0.13 0.04 0.10 2 8 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.06 3 7 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.06 -0.04 0.03 4 6 0.01 0.01 -0.01 -0.06 -0.02 0.03 0.07 0.05 -0.05 5 6 0.01 -0.05 0.00 -0.03 -0.06 -0.03 -0.11 -0.08 -0.01 6 1 0.01 -0.13 0.02 0.00 0.01 -0.06 -0.49 -0.05 0.05 7 6 -0.00 0.01 -0.00 0.01 0.01 -0.02 0.02 0.05 -0.04 8 6 -0.04 0.05 0.05 -0.00 -0.00 0.02 0.01 -0.02 0.04 9 6 0.05 -0.07 -0.16 -0.00 0.00 -0.01 -0.00 0.01 0.01 10 6 0.08 -0.08 0.05 0.01 -0.01 -0.01 -0.01 0.01 -0.04 11 6 -0.02 0.05 0.17 0.00 0.00 0.03 0.01 -0.01 0.03 12 6 -0.01 -0.00 -0.09 -0.01 0.00 -0.00 -0.03 0.00 0.02 13 1 -0.16 0.14 -0.35 -0.01 0.05 -0.04 0.03 0.07 0.00 14 1 -0.29 0.33 0.23 -0.00 0.00 0.03 0.10 -0.10 0.02 15 1 0.09 -0.09 0.05 0.02 -0.03 -0.05 0.00 -0.04 -0.14 16 1 -0.13 0.07 -0.47 -0.03 0.02 -0.06 -0.01 0.02 0.00 17 1 -0.27 0.31 0.09 0.02 0.02 0.02 0.15 -0.06 0.02 18 6 0.01 0.01 0.00 -0.03 -0.02 0.00 0.10 0.06 -0.01 19 6 -0.01 0.00 0.01 0.07 -0.01 -0.04 -0.02 0.02 0.02 20 6 0.00 -0.01 -0.01 -0.07 0.09 0.08 -0.05 -0.01 0.02 21 6 0.01 0.01 -0.00 -0.10 -0.09 0.00 0.04 0.02 -0.01 22 6 -0.01 0.01 0.01 0.07 -0.09 -0.08 -0.02 -0.02 -0.00 23 6 0.00 -0.01 -0.01 0.01 0.07 0.03 -0.02 -0.02 0.00 24 1 -0.02 -0.06 -0.02 0.13 0.36 0.11 -0.10 -0.20 -0.06 25 1 -0.05 -0.00 0.02 0.40 0.01 -0.21 -0.09 -0.04 0.03 26 1 0.01 0.01 0.00 -0.11 -0.10 0.01 0.08 -0.02 -0.05 27 1 -0.01 -0.05 -0.02 0.07 0.44 0.19 -0.11 -0.16 -0.03 28 1 -0.05 -0.01 0.03 0.38 0.09 -0.17 -0.12 -0.02 0.07 29 1 0.04 0.03 -0.01 -0.13 -0.04 0.04 -0.31 -0.19 0.07 30 1 -0.02 0.05 0.08 0.07 0.24 -0.08 0.15 0.50 -0.21 46 47 48 A A A Frequencies -- 1107.2708 1107.8536 1184.0384 Red. masses -- 1.6488 1.6195 1.1422 Frc consts -- 1.1910 1.1711 0.9435 IR Inten -- 7.9616 0.8879 0.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 2 8 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 -0.02 -0.01 0.01 0.01 0.03 0.01 -0.00 0.00 0.00 4 6 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.00 -0.00 0.00 5 6 -0.03 -0.04 -0.05 0.01 -0.01 -0.02 -0.00 0.00 -0.00 6 1 0.02 -0.07 -0.04 0.04 -0.04 -0.02 0.02 -0.00 -0.01 7 6 -0.02 0.04 0.03 -0.01 0.01 0.01 0.00 -0.00 0.01 8 6 -0.06 0.05 -0.08 -0.02 0.02 -0.03 0.01 -0.02 -0.01 9 6 0.05 -0.06 -0.03 0.02 -0.02 -0.01 -0.03 0.02 -0.05 10 6 -0.02 0.03 0.07 -0.01 0.01 0.03 -0.01 0.02 0.07 11 6 -0.02 0.01 -0.06 -0.01 0.00 -0.02 0.03 -0.04 -0.01 12 6 0.07 -0.08 0.01 0.02 -0.03 0.00 -0.00 0.00 -0.01 13 1 0.27 -0.22 0.31 0.08 -0.07 0.10 -0.07 0.06 -0.12 14 1 -0.14 0.15 -0.05 -0.05 0.05 -0.02 0.30 -0.33 -0.05 15 1 -0.11 0.18 0.48 -0.04 0.06 0.16 -0.14 0.23 0.61 16 1 0.17 -0.16 0.17 0.06 -0.05 0.05 -0.25 0.21 -0.42 17 1 -0.29 0.32 -0.04 -0.10 0.11 -0.01 0.14 -0.15 -0.03 18 6 0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 0.00 -0.00 19 6 -0.02 -0.03 -0.01 0.05 0.09 0.02 -0.00 0.00 0.00 20 6 0.01 0.00 -0.01 -0.05 -0.00 0.03 -0.00 0.00 0.00 21 6 -0.01 0.02 0.02 0.04 -0.06 -0.05 0.00 -0.00 -0.00 22 6 -0.00 -0.03 -0.02 0.01 0.09 0.04 -0.00 -0.00 0.00 23 6 0.04 0.01 -0.01 -0.10 -0.05 0.03 0.00 0.00 -0.00 24 1 0.07 0.10 0.00 -0.23 -0.34 -0.05 0.00 0.00 0.00 25 1 -0.07 -0.06 0.01 0.21 0.16 -0.03 -0.01 -0.00 0.00 26 1 -0.10 0.11 0.11 0.29 -0.34 -0.33 0.01 -0.01 -0.01 27 1 0.04 0.06 0.01 -0.13 -0.18 -0.02 0.00 0.01 0.00 28 1 -0.16 -0.07 0.04 0.42 0.21 -0.12 -0.01 -0.00 0.00 29 1 -0.09 -0.04 0.04 -0.02 0.00 0.02 -0.02 0.02 0.02 30 1 0.05 0.14 -0.07 -0.01 0.07 0.03 0.01 -0.01 -0.03 49 50 51 A A A Frequencies -- 1185.0045 1198.7933 1207.8670 Red. masses -- 1.1326 1.7499 1.1461 Frc consts -- 0.9371 1.4817 0.9851 IR Inten -- 0.0340 1.2262 1.5814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.03 0.01 0.04 -0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 5 6 -0.01 -0.00 0.00 0.03 -0.06 0.03 0.00 0.00 -0.00 6 1 0.03 0.02 -0.01 0.17 -0.21 0.04 0.03 -0.01 -0.00 7 6 0.00 -0.00 0.00 -0.14 0.14 -0.07 0.00 -0.01 0.00 8 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 9 6 -0.00 0.00 0.00 0.04 -0.05 -0.02 0.01 -0.01 0.02 10 6 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.03 -0.03 0.06 0.02 -0.02 -0.00 12 6 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.02 0.02 -0.03 13 1 0.00 0.00 -0.00 0.05 -0.04 0.11 -0.15 0.13 -0.25 14 1 -0.01 0.01 0.00 0.17 -0.17 0.04 0.21 -0.23 -0.04 15 1 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 16 1 0.00 -0.00 0.00 0.12 -0.11 0.11 0.12 -0.10 0.21 17 1 -0.00 0.01 0.00 0.19 -0.20 -0.06 -0.20 0.21 0.04 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.01 20 6 0.02 0.05 0.01 0.00 0.01 0.00 0.01 0.03 0.01 21 6 0.04 -0.04 -0.04 0.00 -0.00 -0.00 0.00 0.01 0.00 22 6 -0.05 -0.01 0.02 0.00 0.00 -0.00 0.04 0.01 -0.01 23 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 24 1 0.05 0.13 0.04 -0.01 -0.02 -0.01 -0.15 -0.35 -0.10 25 1 -0.43 -0.14 0.16 0.02 0.00 -0.01 0.37 0.12 -0.13 26 1 0.35 -0.40 -0.39 0.01 -0.01 -0.01 -0.00 0.01 0.01 27 1 0.19 0.45 0.13 0.03 0.06 0.02 0.14 0.32 0.09 28 1 -0.19 -0.06 0.07 -0.05 -0.02 0.02 -0.36 -0.11 0.13 29 1 -0.01 0.02 0.01 0.22 -0.36 -0.34 -0.02 0.05 0.05 30 1 0.01 -0.02 -0.02 -0.17 0.35 0.46 0.02 -0.05 -0.05 52 53 54 A A A Frequencies -- 1208.7347 1216.8250 1244.8330 Red. masses -- 1.1460 1.3657 1.5306 Frc consts -- 0.9865 1.1914 1.3974 IR Inten -- 0.1840 3.1053 6.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.04 0.01 0.01 0.02 -0.06 2 8 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 0.01 -0.00 0.04 3 7 0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 -0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.04 0.03 5 6 -0.01 -0.01 0.01 -0.04 -0.06 0.03 -0.14 -0.02 0.01 6 1 0.14 -0.02 -0.02 0.68 -0.12 -0.08 0.46 0.54 -0.25 7 6 -0.01 0.02 0.00 -0.06 0.07 0.01 0.08 -0.06 0.02 8 6 0.03 -0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 9 6 -0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.02 0.02 0.01 10 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 11 6 -0.03 0.03 0.01 0.02 -0.02 0.02 -0.01 0.01 -0.03 12 6 0.02 -0.02 0.03 -0.02 0.02 -0.04 0.01 -0.01 0.01 13 1 0.19 -0.16 0.31 -0.04 0.04 -0.08 -0.04 0.04 -0.09 14 1 -0.28 0.30 0.05 0.06 -0.07 0.01 -0.04 0.04 -0.02 15 1 0.01 -0.01 -0.04 0.02 -0.03 -0.08 0.00 0.00 0.01 16 1 -0.15 0.12 -0.26 0.10 -0.09 0.14 -0.06 0.05 -0.05 17 1 0.29 -0.31 -0.06 0.10 -0.08 -0.04 -0.08 0.12 0.03 18 6 0.01 0.01 -0.00 0.05 0.05 -0.01 0.06 0.05 -0.01 19 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 20 6 0.01 0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.00 0.01 21 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 22 6 0.03 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.02 -0.01 23 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 24 1 -0.12 -0.27 -0.07 0.01 -0.00 0.00 -0.04 -0.10 -0.02 25 1 0.27 0.08 -0.10 -0.12 -0.05 0.03 -0.01 -0.02 -0.01 26 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 27 1 0.09 0.22 0.07 -0.09 -0.16 -0.03 -0.06 -0.08 -0.01 28 1 -0.27 -0.08 0.10 0.06 0.03 -0.02 -0.07 -0.01 0.03 29 1 -0.02 0.05 0.04 -0.11 0.27 0.19 0.18 -0.30 -0.31 30 1 0.03 -0.07 -0.07 0.14 -0.31 -0.32 -0.06 0.23 0.18 55 56 57 A A A Frequencies -- 1292.7067 1319.2626 1344.0433 Red. masses -- 2.5073 4.0568 3.3841 Frc consts -- 2.4687 4.1600 3.6018 IR Inten -- 0.6254 2.0156 31.9695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.00 0.01 0.02 0.02 0.06 -0.00 2 8 0.01 0.01 -0.00 0.00 0.01 0.01 -0.04 -0.06 -0.00 3 7 -0.00 0.00 -0.01 -0.00 -0.07 -0.04 -0.04 0.08 0.07 4 6 0.04 -0.01 0.01 -0.04 0.00 0.03 0.26 0.10 -0.09 5 6 -0.09 0.14 -0.08 0.03 0.03 -0.03 -0.08 -0.07 0.03 6 1 0.16 -0.58 0.08 -0.11 -0.10 0.04 0.14 0.27 -0.10 7 6 0.01 0.01 0.22 -0.00 0.00 0.03 0.00 0.02 0.01 8 6 0.07 -0.07 -0.04 0.02 -0.02 -0.00 0.00 -0.01 0.00 9 6 -0.05 0.04 -0.07 -0.01 0.01 -0.02 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.07 -0.00 0.01 0.02 -0.00 0.01 0.01 11 6 0.05 -0.06 -0.05 0.01 -0.01 -0.01 0.01 -0.01 0.00 12 6 -0.02 0.01 -0.08 -0.01 0.01 -0.02 -0.01 0.00 -0.01 13 1 -0.14 0.11 -0.29 -0.01 0.00 -0.02 0.01 0.01 0.00 14 1 -0.22 0.23 -0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 15 1 0.03 -0.05 -0.12 0.01 -0.01 -0.02 0.00 -0.00 -0.01 16 1 0.09 -0.07 0.16 0.01 -0.01 0.02 0.02 -0.02 0.03 17 1 0.10 -0.12 -0.05 -0.01 0.01 0.00 0.02 -0.00 -0.00 18 6 -0.01 -0.03 -0.02 -0.13 0.25 0.20 -0.15 -0.13 0.01 19 6 -0.02 -0.00 0.01 0.16 0.03 -0.07 0.03 0.03 -0.00 20 6 0.01 0.01 -0.00 -0.07 -0.16 -0.04 0.02 -0.06 -0.04 21 6 0.00 -0.00 -0.00 -0.08 0.09 0.09 -0.05 0.06 0.06 22 6 -0.01 0.01 0.01 0.16 0.01 -0.08 0.07 0.08 0.01 23 6 0.00 0.01 0.01 -0.02 -0.13 -0.06 -0.07 -0.13 -0.03 24 1 0.02 0.08 0.01 -0.12 -0.39 -0.14 0.23 0.58 0.18 25 1 0.03 0.02 -0.01 -0.42 -0.18 0.13 0.21 0.13 -0.04 26 1 -0.01 0.02 0.01 0.10 -0.13 -0.12 0.10 -0.11 -0.11 27 1 0.01 0.00 -0.00 0.13 0.31 0.09 0.10 0.13 0.01 28 1 -0.02 -0.00 0.00 0.23 0.05 -0.09 -0.13 -0.02 0.05 29 1 -0.08 -0.16 -0.00 0.03 -0.18 -0.11 0.04 -0.18 -0.16 30 1 -0.05 0.36 0.15 0.02 -0.07 -0.06 0.07 -0.20 -0.13 58 59 60 A A A Frequencies -- 1346.0346 1360.8700 1370.7068 Red. masses -- 2.4686 1.4098 1.5428 Frc consts -- 2.6352 1.5383 1.7079 IR Inten -- 0.2466 1.1549 16.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.00 -0.11 -0.06 0.00 -0.05 -0.04 2 8 -0.01 -0.00 0.00 0.04 0.04 -0.02 0.01 0.00 -0.01 3 7 0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.03 0.00 0.02 4 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 0.10 0.03 -0.04 5 6 0.06 -0.09 0.01 -0.00 -0.01 0.04 -0.04 -0.03 0.04 6 1 -0.30 0.52 -0.08 0.02 0.18 -0.02 0.08 0.26 -0.06 7 6 -0.03 0.05 0.06 -0.01 0.01 -0.00 -0.00 0.01 0.01 8 6 0.11 -0.12 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 9 6 -0.06 0.05 -0.10 0.00 -0.00 -0.01 0.00 -0.00 -0.01 10 6 -0.03 0.06 0.15 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 0.09 -0.09 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.09 0.08 -0.11 -0.01 0.01 -0.01 0.00 -0.00 0.00 13 1 0.21 -0.16 0.38 0.03 -0.02 0.05 -0.03 0.02 -0.05 14 1 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.03 0.03 0.01 15 1 0.06 -0.10 -0.26 0.00 -0.01 -0.02 -0.01 0.01 0.04 16 1 0.02 -0.01 0.03 0.00 -0.00 -0.00 0.03 -0.03 0.05 17 1 -0.26 0.30 0.07 -0.01 0.01 0.00 0.07 -0.07 -0.01 18 6 0.02 0.00 -0.01 0.02 0.01 -0.01 -0.07 -0.00 0.04 19 6 -0.02 -0.01 0.00 0.06 0.03 -0.02 -0.09 -0.04 0.03 20 6 0.00 0.02 0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.02 21 6 0.01 -0.01 -0.01 -0.03 0.04 0.04 0.04 -0.04 -0.04 22 6 -0.02 -0.01 0.00 0.03 0.01 -0.01 0.00 0.01 0.00 23 6 0.01 0.02 0.00 -0.03 -0.04 -0.01 0.03 0.04 0.00 24 1 -0.02 -0.07 -0.02 0.09 0.22 0.07 -0.13 -0.34 -0.10 25 1 0.00 -0.00 -0.00 0.06 0.02 -0.02 -0.17 -0.04 0.07 26 1 -0.02 0.02 0.02 0.08 -0.10 -0.09 -0.14 0.18 0.16 27 1 -0.01 -0.02 -0.00 -0.06 -0.11 -0.03 0.16 0.31 0.08 28 1 0.03 0.01 -0.01 -0.26 -0.07 0.10 0.47 0.13 -0.18 29 1 0.06 0.01 -0.05 -0.10 0.57 0.39 -0.05 0.31 0.20 30 1 0.02 -0.16 -0.06 -0.12 0.40 0.29 -0.06 0.19 0.15 61 62 63 A A A Frequencies -- 1380.5914 1480.2257 1490.0671 Red. masses -- 1.3278 2.2091 2.0702 Frc consts -- 1.4912 2.8518 2.7081 IR Inten -- 1.9097 8.9650 5.5752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.01 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 7 0.01 -0.01 -0.00 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 4 6 -0.04 -0.00 0.01 0.04 0.05 0.01 0.01 0.00 -0.01 5 6 0.06 -0.07 -0.01 -0.01 -0.00 0.00 -0.03 0.03 0.03 6 1 -0.29 0.40 -0.07 0.02 0.04 -0.01 0.17 -0.21 0.05 7 6 -0.02 0.04 0.07 -0.00 0.01 0.02 0.03 -0.05 -0.14 8 6 -0.03 0.04 0.00 -0.01 0.01 -0.01 0.05 -0.04 0.08 9 6 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.09 0.09 -0.04 10 6 0.01 -0.01 -0.04 -0.00 0.01 0.01 0.03 -0.04 -0.11 11 6 0.03 -0.04 -0.01 -0.01 0.01 -0.01 0.08 -0.08 0.06 12 6 0.02 -0.02 0.03 0.01 -0.01 -0.00 -0.07 0.07 0.02 13 1 -0.19 0.16 -0.34 -0.00 -0.00 -0.03 0.04 -0.02 0.22 14 1 -0.23 0.25 0.03 0.04 -0.05 -0.02 -0.24 0.27 0.13 15 1 -0.06 0.10 0.26 0.02 -0.03 -0.08 -0.12 0.20 0.54 16 1 0.18 -0.15 0.28 -0.02 0.01 -0.05 0.13 -0.09 0.34 17 1 0.29 -0.32 -0.05 0.02 -0.02 -0.02 -0.13 0.15 0.12 18 6 0.02 0.01 -0.01 -0.09 0.08 0.09 -0.01 0.01 0.01 19 6 0.01 0.00 -0.00 -0.04 -0.09 -0.03 -0.01 -0.01 -0.00 20 6 -0.00 0.01 0.01 0.11 0.09 -0.01 0.01 0.01 -0.00 21 6 -0.00 0.00 0.00 -0.05 0.07 0.06 -0.01 0.01 0.01 22 6 -0.01 -0.01 0.00 -0.13 -0.09 0.02 -0.01 -0.01 0.00 23 6 -0.00 -0.00 -0.00 0.09 0.01 -0.04 0.01 0.00 -0.01 24 1 0.01 0.02 0.01 0.04 -0.14 -0.09 0.01 -0.02 -0.01 25 1 0.03 0.01 -0.01 0.46 0.08 -0.20 0.05 0.01 -0.02 26 1 0.02 -0.03 -0.03 0.33 -0.37 -0.36 0.04 -0.05 -0.05 27 1 -0.03 -0.06 -0.02 -0.07 -0.36 -0.14 -0.01 -0.04 -0.02 28 1 -0.07 -0.02 0.03 0.18 -0.04 -0.12 0.03 -0.00 -0.02 29 1 0.05 0.00 -0.03 -0.01 0.03 0.02 -0.19 -0.04 0.02 30 1 0.01 -0.09 -0.05 -0.01 0.02 0.01 -0.02 -0.08 0.16 64 65 66 A A A Frequencies -- 1505.3216 1531.6355 1534.2526 Red. masses -- 1.1193 2.1179 2.2486 Frc consts -- 1.4944 2.9273 3.1185 IR Inten -- 2.0760 11.3352 5.1612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.04 -0.01 -0.01 0.01 -0.00 -0.00 0.00 2 8 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 4 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.06 0.01 -0.03 5 6 -0.00 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.00 0.01 6 1 0.03 -0.05 0.02 0.03 -0.03 0.01 0.01 0.01 -0.00 7 6 0.01 -0.01 -0.02 -0.08 0.08 -0.05 -0.01 0.01 -0.01 8 6 0.00 0.00 0.01 0.06 -0.08 -0.06 0.01 -0.01 -0.01 9 6 -0.01 0.01 -0.01 0.05 -0.03 0.14 0.01 -0.01 0.02 10 6 0.01 -0.01 -0.01 -0.06 0.06 -0.04 -0.01 0.01 -0.01 11 6 0.01 -0.00 0.02 0.09 -0.10 -0.05 0.02 -0.02 -0.01 12 6 -0.01 0.01 -0.01 0.02 -0.01 0.11 0.00 -0.00 0.02 13 1 0.03 -0.03 0.07 -0.25 0.22 -0.33 -0.03 0.03 -0.04 14 1 -0.00 0.00 0.02 -0.33 0.35 0.01 -0.05 0.05 0.00 15 1 -0.01 0.02 0.08 -0.08 0.08 -0.04 -0.01 0.01 -0.01 16 1 0.03 -0.03 0.07 -0.24 0.21 -0.34 -0.04 0.03 -0.05 17 1 0.01 -0.01 0.02 -0.30 0.32 -0.01 -0.04 0.04 -0.00 18 6 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.12 -0.08 0.02 19 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.10 -0.02 -0.06 20 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.15 0.06 21 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.07 -0.00 22 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.12 0.01 -0.06 23 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.10 0.05 24 1 0.01 0.01 0.00 0.03 0.06 0.01 -0.22 -0.40 -0.09 25 1 0.01 0.00 -0.01 0.06 0.02 -0.02 -0.39 -0.16 0.12 26 1 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.09 -0.08 0.00 27 1 0.00 0.00 -0.00 0.03 0.06 0.01 -0.22 -0.44 -0.11 28 1 0.01 0.00 -0.00 0.06 0.03 -0.02 -0.38 -0.18 0.10 29 1 0.67 0.17 -0.06 0.09 0.04 0.00 0.04 0.01 -0.00 30 1 0.04 0.38 -0.58 0.00 0.06 -0.08 0.00 0.02 -0.03 67 68 69 A A A Frequencies -- 1605.2466 1622.1506 1632.7138 Red. masses -- 5.5965 5.2857 6.9784 Frc consts -- 8.4967 8.1948 10.9603 IR Inten -- 3.2153 0.8351 9.3256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 2 8 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 7 0.01 -0.19 -0.11 -0.00 0.02 0.02 0.02 -0.22 -0.13 4 6 0.02 0.27 0.14 0.00 -0.04 -0.03 0.00 0.36 0.19 5 6 -0.01 -0.02 -0.01 -0.01 0.03 0.03 -0.01 -0.03 -0.00 6 1 0.12 0.02 -0.04 0.11 -0.17 0.05 0.21 -0.01 -0.05 7 6 -0.00 0.01 0.02 0.06 -0.10 -0.26 -0.01 0.01 -0.08 8 6 0.02 -0.02 -0.01 -0.11 0.13 0.13 0.03 -0.03 0.04 9 6 -0.01 0.01 0.02 0.00 -0.03 -0.20 -0.04 0.03 -0.09 10 6 0.01 -0.02 -0.04 -0.07 0.12 0.32 0.01 0.00 0.08 11 6 -0.02 0.02 0.02 0.09 -0.12 -0.15 -0.03 0.03 -0.04 12 6 0.00 -0.00 -0.02 0.02 0.01 0.19 0.05 -0.04 0.09 13 1 0.02 -0.02 0.01 -0.19 0.18 -0.14 -0.09 0.07 -0.13 14 1 0.03 -0.02 0.02 -0.16 0.15 -0.13 0.03 -0.03 -0.06 15 1 -0.01 0.02 0.07 0.10 -0.17 -0.45 0.05 -0.06 -0.07 16 1 -0.02 0.02 0.01 0.16 -0.17 0.04 0.07 -0.06 0.10 17 1 -0.04 0.04 -0.00 0.21 -0.21 0.08 -0.02 0.03 0.05 18 6 -0.13 0.07 0.10 -0.03 0.05 0.04 -0.00 -0.25 -0.13 19 6 0.16 0.00 -0.08 0.03 -0.01 -0.02 0.03 0.12 0.04 20 6 -0.08 0.11 0.09 -0.01 0.03 0.02 -0.05 -0.19 -0.07 21 6 0.18 -0.19 -0.19 0.04 -0.04 -0.04 -0.06 0.15 0.11 22 6 -0.14 0.08 0.11 -0.04 0.02 0.03 0.00 -0.10 -0.05 23 6 0.00 -0.15 -0.08 0.01 -0.04 -0.02 0.05 0.22 0.09 24 1 0.18 0.25 0.03 0.05 0.06 0.01 -0.20 -0.34 -0.06 25 1 0.13 0.18 0.02 0.04 0.04 0.00 -0.00 -0.11 -0.06 26 1 -0.26 0.33 0.31 -0.05 0.07 0.06 0.17 -0.11 -0.15 27 1 -0.15 -0.03 0.07 -0.04 -0.02 0.01 0.14 0.24 0.05 28 1 -0.30 -0.14 0.08 -0.03 -0.03 0.00 -0.14 0.08 0.11 29 1 -0.01 0.03 0.03 0.02 0.00 -0.00 0.01 0.04 0.02 30 1 -0.01 0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.01 -0.02 70 71 72 A A A Frequencies -- 1641.1325 1644.5633 3026.1030 Red. masses -- 5.2595 6.0758 1.0686 Frc consts -- 8.3461 9.6817 5.7656 IR Inten -- 3.4241 0.7732 51.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.04 -0.06 2 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 -0.00 -0.01 0.15 0.09 -0.00 -0.00 0.00 4 6 0.00 0.01 0.00 0.04 -0.20 -0.13 -0.00 -0.00 -0.00 5 6 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.02 6 1 -0.00 0.02 -0.01 -0.11 0.01 0.03 -0.03 -0.05 -0.18 7 6 0.12 -0.12 0.07 -0.06 0.06 -0.01 0.00 -0.00 0.00 8 6 -0.18 0.19 -0.03 0.08 -0.09 0.00 -0.00 0.00 -0.00 9 6 0.14 -0.13 0.15 -0.06 0.06 -0.05 -0.00 0.00 0.00 10 6 -0.08 0.08 -0.06 0.04 -0.04 -0.00 -0.00 0.00 -0.00 11 6 0.17 -0.18 0.04 -0.08 0.08 -0.01 -0.00 0.00 -0.00 12 6 -0.16 0.14 -0.17 0.06 -0.06 0.05 -0.00 0.00 -0.00 13 1 0.15 -0.11 0.36 -0.04 0.03 -0.13 0.00 -0.00 -0.00 14 1 -0.19 0.22 0.11 0.09 -0.10 -0.04 0.00 -0.00 0.00 15 1 -0.09 0.09 -0.04 0.03 -0.03 0.05 0.00 -0.00 0.00 16 1 -0.11 0.08 -0.28 0.03 -0.02 0.11 0.00 -0.00 -0.00 17 1 0.23 -0.26 -0.11 -0.11 0.12 0.04 0.00 -0.00 0.00 18 6 -0.05 -0.07 -0.01 -0.16 -0.04 0.06 -0.00 0.00 -0.00 19 6 0.10 0.06 -0.02 0.25 0.11 -0.07 0.00 -0.00 -0.00 20 6 -0.07 -0.10 -0.01 -0.16 -0.16 -0.00 0.00 -0.00 -0.00 21 6 0.04 0.04 0.00 0.13 0.04 -0.05 0.00 0.00 0.00 22 6 -0.09 -0.06 0.02 -0.24 -0.10 0.07 -0.00 0.00 0.00 23 6 0.07 0.10 0.02 0.16 0.17 0.00 0.00 -0.00 -0.00 24 1 -0.05 -0.16 -0.06 -0.03 -0.28 -0.13 -0.00 0.00 0.00 25 1 0.12 0.01 -0.06 0.32 0.07 -0.13 0.00 -0.00 -0.00 26 1 0.05 0.04 -0.00 0.05 0.15 0.05 -0.00 -0.00 -0.00 27 1 0.03 0.14 0.06 0.01 0.24 0.12 -0.00 0.00 0.00 28 1 -0.16 -0.01 0.08 -0.33 -0.07 0.14 -0.00 0.00 0.00 29 1 -0.03 -0.02 -0.01 0.01 -0.00 -0.01 0.24 -0.48 0.77 30 1 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.27 -0.01 -0.07 73 74 75 A A A Frequencies -- 3067.6905 3119.2104 3149.5290 Red. masses -- 1.0839 1.0998 1.0875 Frc consts -- 6.0100 6.3044 6.3559 IR Inten -- 12.9994 14.2107 7.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.08 0.00 -0.04 0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 7 -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 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 1 0.17 0.25 0.93 0.01 0.02 0.06 0.01 0.01 0.03 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 -0.01 0.00 -0.08 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.02 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 12 6 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 0.01 -0.02 -0.02 14 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.08 15 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.08 -0.05 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.18 -0.23 -0.23 17 1 -0.01 0.00 -0.03 -0.00 0.00 -0.00 0.13 -0.02 0.90 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.02 -0.00 -0.01 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 0.04 -0.08 0.13 0.06 -0.15 0.22 0.00 -0.00 0.00 30 1 -0.11 -0.01 -0.02 0.93 0.09 0.19 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3162.2745 3162.4312 3170.3806 Red. masses -- 1.0863 1.0857 1.0900 Frc consts -- 6.4005 6.3975 6.4548 IR Inten -- 0.1947 0.4186 8.4040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 7 -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 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 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 0.02 0.00 -0.00 0.01 0.00 -0.00 0.02 9 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.03 0.03 0.03 10 6 0.03 -0.03 0.02 0.01 -0.01 0.00 0.03 -0.03 0.01 11 6 -0.01 0.00 -0.05 -0.00 0.00 -0.01 0.00 0.00 0.02 12 6 -0.02 0.02 0.02 -0.01 0.01 0.01 0.02 -0.03 -0.03 13 1 0.23 -0.28 -0.28 0.07 -0.08 -0.08 -0.29 0.36 0.35 14 1 0.09 -0.02 0.60 0.02 -0.00 0.17 -0.03 0.00 -0.24 15 1 -0.32 0.32 -0.19 -0.09 0.09 -0.05 -0.30 0.30 -0.18 16 1 0.12 -0.14 -0.14 0.03 -0.04 -0.04 0.28 -0.35 -0.34 17 1 -0.03 0.01 -0.22 -0.01 0.00 -0.07 -0.04 0.01 -0.25 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 0.01 0.01 -0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.04 -0.01 -0.02 0.00 -0.00 -0.00 21 6 0.01 0.01 -0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.01 -0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 1 0.04 -0.01 -0.02 -0.12 0.03 0.08 0.01 -0.00 -0.01 25 1 -0.01 0.12 0.07 0.05 -0.43 -0.24 -0.00 0.01 0.01 26 1 -0.13 -0.11 0.01 0.45 0.41 -0.02 0.00 0.00 -0.00 27 1 0.12 -0.03 -0.08 -0.43 0.10 0.27 -0.02 0.00 0.01 28 1 -0.00 0.03 0.02 0.01 -0.11 -0.06 0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3171.7943 3178.2719 3183.4458 Red. masses -- 1.0891 1.0934 1.0932 Frc consts -- 6.4555 6.5076 6.5272 IR Inten -- 9.3482 16.7797 21.1702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 7 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 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 -0.00 -0.00 13 1 0.01 -0.01 -0.01 -0.30 0.36 0.36 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.07 -0.01 0.48 0.00 -0.00 0.01 15 1 0.01 -0.01 0.01 -0.18 0.18 -0.11 0.01 -0.01 0.00 16 1 -0.01 0.01 0.01 -0.28 0.34 0.33 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.01 0.02 -0.01 0.16 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 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 20 6 0.05 -0.01 -0.03 0.00 -0.00 -0.00 -0.03 0.01 0.02 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 0.00 22 6 0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 23 6 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 24 1 0.21 -0.06 -0.14 -0.00 0.00 0.00 0.33 -0.08 -0.21 25 1 -0.06 0.58 0.33 -0.00 0.00 0.00 -0.03 0.26 0.15 26 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.54 0.49 -0.03 27 1 -0.55 0.13 0.36 -0.00 0.00 0.00 0.32 -0.08 -0.21 28 1 0.02 -0.16 -0.09 0.00 -0.00 -0.00 -0.02 0.20 0.11 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3187.8296 3194.0484 3199.1120 Red. masses -- 1.0974 1.0933 1.0938 Frc consts -- 6.5706 6.5718 6.5952 IR Inten -- 13.8154 7.5522 3.2033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 7 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -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 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.02 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.04 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.15 0.18 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.08 -0.01 0.54 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.43 -0.42 0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.21 -0.26 -0.26 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.02 0.00 -0.11 0.00 -0.00 0.01 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 0.02 0.01 0.01 -0.07 -0.04 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 21 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 22 6 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 0.01 0.00 23 6 0.00 -0.00 -0.00 -0.06 0.01 0.04 -0.01 0.00 0.01 24 1 -0.00 0.00 0.00 0.71 -0.18 -0.45 0.10 -0.02 -0.06 25 1 0.00 -0.01 -0.00 0.04 -0.37 -0.21 0.01 -0.09 -0.05 26 1 -0.01 -0.01 0.00 -0.15 -0.14 0.01 -0.10 -0.09 0.00 27 1 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.26 0.06 0.16 28 1 0.00 -0.01 -0.00 0.02 -0.17 -0.10 -0.08 0.80 0.45 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 223.09971 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2579.503839 5025.100144 6515.223231 X 0.999989 0.002686 -0.003896 Y -0.002700 0.999989 -0.003805 Z 0.003886 0.003815 0.999985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03358 0.01724 0.01329 Rotational constants (GHZ): 0.69965 0.35915 0.27700 Zero-point vibrational energy 635357.8 (Joules/Mol) 151.85416 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.21 52.50 63.56 134.60 183.16 (Kelvin) 215.35 272.25 375.41 417.82 458.53 518.43 592.77 597.78 627.63 678.22 763.26 810.58 912.61 914.95 959.01 991.98 1012.36 1027.27 1100.63 1110.83 1138.86 1171.57 1227.55 1232.44 1283.97 1327.57 1338.25 1345.83 1370.97 1412.67 1416.05 1439.93 1442.48 1444.06 1461.37 1471.12 1481.64 1514.44 1516.33 1556.81 1593.12 1593.95 1703.57 1704.96 1724.80 1737.85 1739.10 1750.74 1791.04 1859.92 1898.12 1933.78 1936.64 1957.99 1972.14 1986.36 2129.71 2143.87 2165.82 2203.68 2207.45 2309.59 2333.91 2349.11 2361.22 2366.16 4353.89 4413.72 4487.85 4531.47 4549.81 4550.03 4561.47 4563.50 4572.82 4580.27 4586.58 4595.52 4602.81 Zero-point correction= 0.241995 (Hartree/Particle) Thermal correction to Energy= 0.255311 Thermal correction to Enthalpy= 0.256255 Thermal correction to Gibbs Free Energy= 0.200031 Sum of electronic and zero-point Energies= -709.304455 Sum of electronic and thermal Energies= -709.291139 Sum of electronic and thermal Enthalpies= -709.290195 Sum of electronic and thermal Free Energies= -709.346418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.210 52.861 118.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.110 Rotational 0.889 2.981 32.801 Vibrational 158.433 46.899 43.422 Vibration 1 0.593 1.984 5.874 Vibration 2 0.594 1.982 5.441 Vibration 3 0.595 1.980 5.062 Vibration 4 0.603 1.954 3.584 Vibration 5 0.611 1.926 2.986 Vibration 6 0.618 1.903 2.676 Vibration 7 0.633 1.855 2.235 Vibration 8 0.669 1.744 1.656 Vibration 9 0.686 1.692 1.472 Vibration 10 0.705 1.638 1.317 Vibration 11 0.735 1.554 1.121 Vibration 12 0.776 1.444 0.920 Vibration 13 0.779 1.437 0.907 Vibration 14 0.797 1.391 0.839 Vibration 15 0.828 1.314 0.734 Vibration 16 0.885 1.183 0.586 Vibration 17 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.981983D-92 -92.007896 -211.856010 Total V=0 0.200439D+20 19.301983 44.444458 Vib (Bot) 0.227903-106 -106.642249 -245.552854 Vib (Bot) 1 0.705782D+01 0.848671 1.954136 Vib (Bot) 2 0.567210D+01 0.753744 1.735559 Vib (Bot) 3 0.468190D+01 0.670422 1.543704 Vib (Bot) 4 0.219645D+01 0.341722 0.786843 Vib (Bot) 5 0.160247D+01 0.204790 0.471547 Vib (Bot) 6 0.135485D+01 0.131890 0.303689 Vib (Bot) 7 0.105799D+01 0.024480 0.056367 Vib (Bot) 8 0.744064D+00 -0.128389 -0.295628 Vib (Bot) 9 0.658368D+00 -0.181531 -0.417991 Vib (Bot) 10 0.590317D+00 -0.228914 -0.527095 Vib (Bot) 11 0.508570D+00 -0.293650 -0.676153 Vib (Bot) 12 0.428788D+00 -0.367757 -0.846792 Vib (Bot) 13 0.424077D+00 -0.372555 -0.857840 Vib (Bot) 14 0.397480D+00 -0.400684 -0.922610 Vib (Bot) 15 0.357409D+00 -0.446835 -1.028875 Vib (Bot) 16 0.301333D+00 -0.520954 -1.199540 Vib (Bot) 17 0.274964D+00 -0.560725 -1.291116 Vib (V=0) 0.465189D+05 4.667630 10.747615 Vib (V=0) 1 0.757551D+01 0.879412 2.024920 Vib (V=0) 2 0.619409D+01 0.791978 1.823596 Vib (V=0) 3 0.520852D+01 0.716715 1.650296 Vib (V=0) 4 0.275264D+01 0.439750 1.012562 Vib (V=0) 5 0.217866D+01 0.338190 0.778712 Vib (V=0) 6 0.194416D+01 0.288733 0.664832 Vib (V=0) 7 0.167019D+01 0.222765 0.512935 Vib (V=0) 8 0.139646D+01 0.145027 0.333937 Vib (V=0) 9 0.132671D+01 0.122776 0.282702 Vib (V=0) 10 0.127361D+01 0.105037 0.241856 Vib (V=0) 11 0.121319D+01 0.083930 0.193255 Vib (V=0) 12 0.115868D+01 0.063964 0.147282 Vib (V=0) 13 0.115562D+01 0.062816 0.144639 Vib (V=0) 14 0.113874D+01 0.056425 0.129924 Vib (V=0) 15 0.111461D+01 0.047122 0.108501 Vib (V=0) 16 0.108378D+01 0.034942 0.080457 Vib (V=0) 17 0.107062D+01 0.029635 0.068236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130979D+09 8.117202 18.690549 Rotational 0.328966D+07 6.517151 15.006294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004696 -0.000013613 -0.000000472 2 8 -0.000013400 0.000000104 -0.000029761 3 7 0.000057593 0.000009402 0.000001356 4 6 -0.000060574 -0.000013358 0.000017878 5 6 0.000018979 0.000016331 -0.000001339 6 1 -0.000005364 0.000004813 0.000008621 7 6 0.000001113 -0.000008559 -0.000026536 8 6 0.000000133 -0.000006743 0.000015109 9 6 -0.000003540 0.000016651 0.000007747 10 6 0.000002836 -0.000005230 -0.000022253 11 6 0.000001415 -0.000020254 0.000015083 12 6 -0.000002038 0.000023922 0.000004166 13 1 -0.000000117 0.000001282 -0.000005769 14 1 -0.000000385 -0.000003925 -0.000006905 15 1 0.000000954 -0.000006492 0.000003049 16 1 0.000000047 -0.000004655 0.000005443 17 1 -0.000001658 0.000003862 0.000003058 18 6 0.000039301 0.000001494 0.000000336 19 6 -0.000016677 0.000002404 -0.000015623 20 6 0.000003328 -0.000001211 0.000004385 21 6 -0.000005046 0.000003398 -0.000006942 22 6 0.000012528 -0.000000318 0.000005177 23 6 -0.000024998 -0.000007616 0.000012938 24 1 0.000003865 -0.000001557 0.000005444 25 1 -0.000004252 -0.000002552 0.000006165 26 1 -0.000005503 -0.000001897 -0.000000215 27 1 -0.000000765 0.000003063 -0.000007285 28 1 0.000005295 0.000002775 -0.000004695 29 1 -0.000001822 0.000008887 0.000008080 30 1 0.000003447 -0.000000407 0.000003762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060574 RMS 0.000013606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037162 RMS 0.000006634 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 --- 0.00189 0.00235 0.00321 0.01543 0.01591 Eigenvalues --- 0.01685 0.01691 0.01718 0.01759 0.01783 Eigenvalues --- 0.02011 0.02068 0.02249 0.02311 0.02331 Eigenvalues --- 0.02449 0.02473 0.02629 0.02671 0.02804 Eigenvalues --- 0.02833 0.02848 0.02887 0.03996 0.04487 Eigenvalues --- 0.05317 0.05715 0.05819 0.08990 0.09996 Eigenvalues --- 0.10925 0.10928 0.11133 0.11507 0.11549 Eigenvalues --- 0.11949 0.12066 0.12370 0.12380 0.12808 Eigenvalues --- 0.12868 0.17289 0.18552 0.18774 0.19040 Eigenvalues --- 0.19562 0.19580 0.19618 0.19701 0.19971 Eigenvalues --- 0.20943 0.22767 0.25248 0.25687 0.28082 Eigenvalues --- 0.28687 0.29197 0.31083 0.32493 0.33027 Eigenvalues --- 0.33540 0.34536 0.35074 0.35421 0.35452 Eigenvalues --- 0.35486 0.35521 0.35646 0.35740 0.35777 Eigenvalues --- 0.36227 0.36375 0.39165 0.40836 0.40983 Eigenvalues --- 0.41123 0.42346 0.45542 0.45846 0.45980 Eigenvalues --- 0.46019 0.50381 0.50470 0.58951 Angle between quadratic step and forces= 75.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039377 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73570 -0.00001 0.00000 -0.00006 -0.00006 2.73564 R2 2.90399 -0.00000 0.00000 0.00003 0.00003 2.90402 R3 2.06744 -0.00001 0.00000 -0.00003 -0.00003 2.06741 R4 2.05652 -0.00000 0.00000 -0.00001 -0.00001 2.05651 R5 2.63510 0.00002 0.00000 0.00013 0.00013 2.63523 R6 2.42223 -0.00004 0.00000 -0.00007 -0.00007 2.42216 R7 2.88328 -0.00000 0.00000 -0.00003 -0.00003 2.88325 R8 2.77565 0.00001 0.00000 0.00006 0.00006 2.77571 R9 2.06211 -0.00001 0.00000 -0.00003 -0.00003 2.06208 R10 2.87239 -0.00001 0.00000 -0.00004 -0.00004 2.87235 R11 2.63720 -0.00002 0.00000 -0.00007 -0.00007 2.63714 R12 2.63962 0.00000 0.00000 0.00004 0.00004 2.63966 R13 2.62927 -0.00000 0.00000 0.00002 0.00002 2.62930 R14 2.05079 -0.00001 0.00000 -0.00001 -0.00001 2.05078 R15 2.62741 -0.00002 0.00000 -0.00007 -0.00007 2.62735 R16 2.04787 -0.00001 0.00000 -0.00002 -0.00002 2.04785 R17 2.62987 0.00000 0.00000 0.00004 0.00004 2.62991 R18 2.04736 -0.00001 0.00000 -0.00002 -0.00002 2.04734 R19 2.62708 -0.00002 0.00000 -0.00007 -0.00007 2.62701 R20 2.04773 -0.00001 0.00000 -0.00002 -0.00002 2.04771 R21 2.04840 -0.00001 0.00000 -0.00001 -0.00001 2.04838 R22 2.65257 -0.00002 0.00000 -0.00005 -0.00005 2.65252 R23 2.64342 -0.00003 0.00000 -0.00007 -0.00007 2.64335 R24 2.61771 -0.00000 0.00000 -0.00000 -0.00000 2.61771 R25 2.04465 -0.00001 0.00000 -0.00002 -0.00002 2.04463 R26 2.63529 -0.00001 0.00000 -0.00001 -0.00001 2.63528 R27 2.04773 -0.00001 0.00000 -0.00002 -0.00002 2.04771 R28 2.62468 -0.00001 0.00000 -0.00003 -0.00003 2.62465 R29 2.04743 -0.00001 0.00000 -0.00001 -0.00001 2.04741 R30 2.62865 0.00000 0.00000 0.00002 0.00002 2.62867 R31 2.04746 -0.00001 0.00000 -0.00002 -0.00002 2.04744 R32 2.04494 -0.00001 0.00000 -0.00002 -0.00002 2.04491 A1 1.83346 -0.00001 0.00000 0.00001 0.00001 1.83347 A2 1.88578 -0.00000 0.00000 -0.00000 -0.00000 1.88578 A3 1.88121 0.00000 0.00000 -0.00002 -0.00002 1.88119 A4 1.94692 0.00001 0.00000 0.00004 0.00004 1.94697 A5 1.99040 -0.00000 0.00000 -0.00003 -0.00003 1.99036 A6 1.92016 -0.00000 0.00000 0.00001 0.00001 1.92016 A7 1.89003 0.00001 0.00000 0.00002 0.00002 1.89005 A8 1.92897 -0.00002 0.00000 -0.00008 -0.00008 1.92889 A9 1.97198 0.00002 0.00000 0.00009 0.00009 1.97207 A10 2.11665 -0.00001 0.00000 -0.00004 -0.00004 2.11662 A11 2.19421 -0.00001 0.00000 -0.00005 -0.00005 2.19416 A12 1.71969 -0.00001 0.00000 -0.00003 -0.00003 1.71966 A13 1.92404 -0.00000 0.00000 -0.00002 -0.00002 1.92403 A14 1.99740 0.00000 0.00000 0.00002 0.00002 1.99741 A15 1.93376 0.00000 0.00000 -0.00002 -0.00002 1.93375 A16 1.98565 0.00001 0.00000 0.00004 0.00004 1.98569 A17 1.89832 -0.00000 0.00000 0.00000 0.00000 1.89833 A18 2.09571 0.00000 0.00000 0.00006 0.00006 2.09577 A19 2.11567 -0.00000 0.00000 -0.00005 -0.00005 2.11562 A20 2.07120 -0.00000 0.00000 -0.00001 -0.00001 2.07119 A21 2.10949 0.00000 0.00000 0.00001 0.00001 2.10950 A22 2.08680 0.00000 0.00000 0.00001 0.00001 2.08681 A23 2.08690 -0.00000 0.00000 -0.00002 -0.00002 2.08688 A24 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A25 2.09116 -0.00000 0.00000 -0.00003 -0.00003 2.09113 A26 2.09733 0.00000 0.00000 0.00003 0.00003 2.09736 A27 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A28 2.09817 0.00000 0.00000 0.00003 0.00003 2.09820 A29 2.09809 -0.00000 0.00000 -0.00003 -0.00003 2.09806 A30 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 A31 2.09499 -0.00000 0.00000 -0.00003 -0.00003 2.09496 A32 2.08820 0.00000 0.00000 0.00002 0.00002 2.08822 A33 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A34 2.09022 -0.00000 0.00000 -0.00002 -0.00002 2.09020 A35 2.08889 0.00000 0.00000 0.00002 0.00002 2.08891 A36 2.10539 -0.00000 0.00000 -0.00003 -0.00003 2.10537 A37 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A38 2.07045 0.00001 0.00000 0.00003 0.00003 2.07048 A39 2.10303 -0.00000 0.00000 -0.00001 -0.00001 2.10302 A40 2.07776 0.00000 0.00000 0.00002 0.00002 2.07777 A41 2.10240 -0.00000 0.00000 -0.00001 -0.00001 2.10239 A42 2.10167 -0.00000 0.00000 -0.00001 -0.00001 2.10166 A43 2.08756 0.00000 0.00000 0.00003 0.00003 2.08758 A44 2.09396 -0.00000 0.00000 -0.00002 -0.00002 2.09394 A45 2.08694 -0.00000 0.00000 0.00001 0.00001 2.08694 A46 2.09780 -0.00000 0.00000 -0.00001 -0.00001 2.09779 A47 2.09845 0.00000 0.00000 0.00001 0.00001 2.09845 A48 2.09802 -0.00000 0.00000 -0.00001 -0.00001 2.09801 A49 2.09729 0.00000 0.00000 0.00001 0.00001 2.09729 A50 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A51 2.10627 -0.00000 0.00000 -0.00001 -0.00001 2.10626 A52 2.09642 0.00000 0.00000 0.00003 0.00003 2.09644 A53 2.08043 -0.00000 0.00000 -0.00002 -0.00002 2.08041 D1 -0.36198 -0.00000 0.00000 0.00002 0.00002 -0.36196 D2 1.71822 0.00000 0.00000 0.00007 0.00007 1.71829 D3 -2.49055 0.00000 0.00000 0.00007 0.00007 -2.49048 D4 0.34818 0.00000 0.00000 -0.00001 -0.00001 0.34817 D5 2.37230 -0.00000 0.00000 -0.00005 -0.00005 2.37225 D6 -1.76464 -0.00000 0.00000 -0.00005 -0.00005 -1.76468 D7 -1.69062 0.00000 0.00000 -0.00004 -0.00004 -1.69066 D8 0.33350 0.00000 0.00000 -0.00008 -0.00008 0.33343 D9 2.47975 -0.00000 0.00000 -0.00007 -0.00007 2.47968 D10 2.40407 -0.00000 0.00000 -0.00005 -0.00005 2.40402 D11 -1.85499 -0.00000 0.00000 -0.00009 -0.00009 -1.85508 D12 0.29126 -0.00000 0.00000 -0.00009 -0.00009 0.29117 D13 0.21142 0.00000 0.00000 -0.00003 -0.00003 0.21139 D14 0.03881 0.00000 0.00000 0.00003 0.00003 0.03883 D15 -3.12923 0.00000 0.00000 0.00008 0.00008 -3.12915 D16 -0.24843 -0.00000 0.00000 -0.00001 -0.00001 -0.24844 D17 -2.26501 -0.00000 0.00000 0.00003 0.00003 -2.26498 D18 1.87303 -0.00000 0.00000 0.00001 0.00001 1.87304 D19 2.92100 -0.00000 0.00000 -0.00006 -0.00006 2.92094 D20 0.90441 -0.00000 0.00000 -0.00002 -0.00002 0.90440 D21 -1.24073 -0.00000 0.00000 -0.00004 -0.00004 -1.24077 D22 0.03828 -0.00000 0.00000 -0.00016 -0.00016 0.03812 D23 -3.11300 -0.00000 0.00000 -0.00018 -0.00018 -3.11318 D24 -3.13330 -0.00000 0.00000 -0.00010 -0.00010 -3.13340 D25 -0.00139 -0.00000 0.00000 -0.00012 -0.00012 -0.00151 D26 -1.89647 -0.00000 0.00000 -0.00052 -0.00052 -1.89699 D27 1.20744 -0.00000 0.00000 -0.00050 -0.00050 1.20695 D28 2.42804 0.00000 0.00000 -0.00052 -0.00052 2.42753 D29 -0.75123 0.00000 0.00000 -0.00049 -0.00049 -0.75172 D30 0.26361 -0.00000 0.00000 -0.00053 -0.00053 0.26308 D31 -2.91566 -0.00000 0.00000 -0.00050 -0.00050 -2.91617 D32 3.10397 0.00000 0.00000 0.00004 0.00004 3.10401 D33 -0.03666 0.00000 0.00000 0.00006 0.00006 -0.03660 D34 -0.00089 0.00000 0.00000 0.00001 0.00001 -0.00088 D35 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D36 -3.10245 -0.00000 0.00000 -0.00003 -0.00003 -3.10248 D37 0.04242 -0.00000 0.00000 -0.00005 -0.00005 0.04237 D38 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00197 D39 -3.13634 -0.00000 0.00000 -0.00003 -0.00003 -3.13637 D40 -0.00012 -0.00000 0.00000 -0.00001 -0.00001 -0.00013 D41 3.13990 -0.00000 0.00000 -0.00001 -0.00001 3.13989 D42 3.14051 -0.00000 0.00000 -0.00003 -0.00003 3.14048 D43 -0.00265 -0.00000 0.00000 -0.00004 -0.00004 -0.00269 D44 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D45 3.13911 -0.00000 0.00000 -0.00001 -0.00001 3.13909 D46 -3.13995 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D47 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D48 0.00102 0.00000 0.00000 0.00002 0.00002 0.00104 D49 3.13883 0.00000 0.00000 0.00005 0.00005 3.13888 D50 -3.13802 0.00000 0.00000 0.00002 0.00002 -3.13800 D51 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D52 -0.00206 -0.00000 0.00000 -0.00001 -0.00001 -0.00207 D53 3.13626 0.00000 0.00000 0.00001 0.00001 3.13627 D54 -3.13989 -0.00000 0.00000 -0.00004 -0.00004 -3.13993 D55 -0.00157 -0.00000 0.00000 -0.00002 -0.00002 -0.00159 D56 3.13375 -0.00000 0.00000 -0.00002 -0.00002 3.13373 D57 -0.00474 -0.00000 0.00000 -0.00004 -0.00004 -0.00477 D58 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D59 -3.13684 -0.00000 0.00000 -0.00001 -0.00001 -3.13686 D60 -3.13302 0.00000 0.00000 0.00002 0.00002 -3.13300 D61 0.02148 0.00000 0.00000 0.00003 0.00003 0.02151 D62 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D63 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D64 -0.00150 -0.00000 0.00000 -0.00001 -0.00001 -0.00150 D65 -3.14121 -0.00000 0.00000 -0.00001 -0.00001 -3.14122 D66 3.13694 0.00000 0.00000 0.00001 0.00001 3.13695 D67 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D68 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D69 -3.14073 0.00000 0.00000 0.00003 0.00003 -3.14069 D70 3.14030 0.00000 0.00000 0.00002 0.00002 3.14032 D71 -0.00103 0.00000 0.00000 0.00004 0.00004 -0.00099 D72 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D73 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13903 D74 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14142 D75 -0.00282 -0.00000 0.00000 -0.00002 -0.00002 -0.00285 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D77 3.12885 0.00000 0.00000 0.00000 0.00000 3.12885 D78 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D79 -0.01008 -0.00000 0.00000 -0.00001 -0.00001 -0.01009 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002068 0.001800 NO RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.481022D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4476 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5367 -DE/DX = 0.0 ! ! R3 R(1,29) 1.094 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2818 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5258 -DE/DX = 0.0 ! ! R8 R(4,18) 1.4688 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,7) 1.52 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3968 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0852 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3903 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3917 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3902 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.084 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4037 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3988 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3852 -DE/DX = 0.0 ! ! R25 R(19,28) 1.082 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3945 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3889 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0834 -DE/DX = 0.0 ! ! R30 R(22,23) 1.391 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0835 -DE/DX = 0.0 ! ! R32 R(23,24) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.0502 -DE/DX = 0.0 ! ! A2 A(2,1,29) 108.0473 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.7843 -DE/DX = 0.0 ! ! A4 A(5,1,29) 111.5529 -DE/DX = 0.0 ! ! A5 A(5,1,30) 114.0395 -DE/DX = 0.0 ! ! A6 A(29,1,30) 110.0171 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.2918 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.5173 -DE/DX = 0.0 ! ! A9 A(3,4,5) 112.9911 -DE/DX = 0.0 ! ! A10 A(3,4,18) 121.2732 -DE/DX = 0.0 ! ! A11 A(5,4,18) 125.7164 -DE/DX = 0.0 ! ! A12 A(1,5,4) 98.5292 -DE/DX = 0.0 ! ! A13 A(1,5,6) 110.2386 -DE/DX = 0.0 ! ! A14 A(1,5,7) 114.4433 -DE/DX = 0.0 ! ! A15 A(4,5,6) 110.7957 -DE/DX = 0.0 ! ! A16 A(4,5,7) 113.7716 -DE/DX = 0.0 ! ! A17 A(6,5,7) 108.7662 -DE/DX = 0.0 ! ! A18 A(5,7,8) 120.0787 -DE/DX = 0.0 ! ! A19 A(5,7,12) 121.2164 -DE/DX = 0.0 ! ! A20 A(8,7,12) 118.6707 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.8652 -DE/DX = 0.0 ! ! A22 A(7,8,17) 119.5654 -DE/DX = 0.0 ! ! A23 A(9,8,17) 119.5694 -DE/DX = 0.0 ! ! A24 A(8,9,10) 120.0172 -DE/DX = 0.0 ! ! A25 A(8,9,16) 119.8127 -DE/DX = 0.0 ! ! A26 A(10,9,16) 120.17 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.5719 -DE/DX = 0.0 ! ! A28 A(9,10,15) 120.2179 -DE/DX = 0.0 ! ! A29 A(11,10,15) 120.21 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.3209 -DE/DX = 0.0 ! ! A31 A(10,11,14) 120.0325 -DE/DX = 0.0 ! ! A32 A(12,11,14) 119.6463 -DE/DX = 0.0 ! ! A33 A(7,12,11) 120.554 -DE/DX = 0.0 ! ! A34 A(7,12,13) 119.7599 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.6858 -DE/DX = 0.0 ! ! A36 A(4,18,19) 120.6287 -DE/DX = 0.0 ! ! A37 A(4,18,23) 120.7395 -DE/DX = 0.0 ! ! A38 A(19,18,23) 118.6296 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.4943 -DE/DX = 0.0 ! ! A40 A(18,19,28) 119.0477 -DE/DX = 0.0 ! ! A41 A(20,19,28) 120.4578 -DE/DX = 0.0 ! ! A42 A(19,20,21) 120.4162 -DE/DX = 0.0 ! ! A43 A(19,20,27) 119.6098 -DE/DX = 0.0 ! ! A44 A(21,20,27) 119.9739 -DE/DX = 0.0 ! ! A45 A(20,21,22) 119.573 -DE/DX = 0.0 ! ! A46 A(20,21,26) 120.1944 -DE/DX = 0.0 ! ! A47 A(22,21,26) 120.2326 -DE/DX = 0.0 ! ! A48 A(21,22,23) 120.2069 -DE/DX = 0.0 ! ! A49 A(21,22,25) 120.1661 -DE/DX = 0.0 ! ! A50 A(23,22,25) 119.6268 -DE/DX = 0.0 ! ! A51 A(18,23,22) 120.6799 -DE/DX = 0.0 ! ! A52 A(18,23,24) 120.1173 -DE/DX = 0.0 ! ! A53 A(22,23,24) 119.1987 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -20.7389 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) 98.451 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -142.694 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 19.9485 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 135.92 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -101.1089 -DE/DX = 0.0 ! ! D7 D(29,1,5,4) -96.8676 -DE/DX = 0.0 ! ! D8 D(29,1,5,6) 19.1039 -DE/DX = 0.0 ! ! D9 D(29,1,5,7) 142.075 -DE/DX = 0.0 ! ! D10 D(30,1,5,4) 137.7403 -DE/DX = 0.0 ! ! D11 D(30,1,5,6) -106.2882 -DE/DX = 0.0 ! ! D12 D(30,1,5,7) 16.6829 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 12.1117 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 2.225 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) -179.2871 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) -14.2343 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -129.7737 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 107.3173 -DE/DX = 0.0 ! ! D19 D(18,4,5,1) 167.3575 -DE/DX = 0.0 ! ! D20 D(18,4,5,6) 51.8181 -DE/DX = 0.0 ! ! D21 D(18,4,5,7) -71.0909 -DE/DX = 0.0 ! ! D22 D(3,4,18,19) 2.1841 -DE/DX = 0.0 ! ! D23 D(3,4,18,23) -178.372 -DE/DX = 0.0 ! ! D24 D(5,4,18,19) -179.5303 -DE/DX = 0.0 ! ! D25 D(5,4,18,23) -0.0865 -DE/DX = 0.0 ! ! D26 D(1,5,7,8) -108.6894 -DE/DX = 0.0 ! ! D27 D(1,5,7,12) 69.1529 -DE/DX = 0.0 ! ! D28 D(4,5,7,8) 139.087 -DE/DX = 0.0 ! ! D29 D(4,5,7,12) -43.0707 -DE/DX = 0.0 ! ! D30 D(6,5,7,8) 15.0736 -DE/DX = 0.0 ! ! D31 D(6,5,7,12) -167.0841 -DE/DX = 0.0 ! ! D32 D(5,7,8,9) 177.8465 -DE/DX = 0.0 ! ! D33 D(5,7,8,17) -2.0969 -DE/DX = 0.0 ! ! D34 D(12,7,8,9) -0.0504 -DE/DX = 0.0 ! ! D35 D(12,7,8,17) -179.9938 -DE/DX = 0.0 ! ! D36 D(5,7,12,11) -177.759 -DE/DX = 0.0 ! ! D37 D(5,7,12,13) 2.4274 -DE/DX = 0.0 ! ! D38 D(8,7,12,11) 0.113 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -179.7006 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -0.0072 -DE/DX = 0.0 ! ! D41 D(7,8,9,16) 179.9024 -DE/DX = 0.0 ! ! D42 D(17,8,9,10) 179.9363 -DE/DX = 0.0 ! ! D43 D(17,8,9,16) -0.1542 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) 0.0032 -DE/DX = 0.0 ! ! D45 D(8,9,10,15) 179.8568 -DE/DX = 0.0 ! ! D46 D(16,9,10,11) -179.9061 -DE/DX = 0.0 ! ! D47 D(16,9,10,15) -0.0524 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) 0.0594 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) 179.8446 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -179.7942 -DE/DX = 0.0 ! ! D51 D(15,10,11,14) -0.0091 -DE/DX = 0.0 ! ! D52 D(10,11,12,7) -0.1188 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 179.695 -DE/DX = 0.0 ! ! D54 D(14,11,12,7) -179.9048 -DE/DX = 0.0 ! ! D55 D(14,11,12,13) -0.091 -DE/DX = 0.0 ! ! D56 D(4,18,19,20) 179.5495 -DE/DX = 0.0 ! ! D57 D(4,18,19,28) -0.2734 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) 0.0941 -DE/DX = 0.0 ! ! D59 D(23,18,19,28) -179.7288 -DE/DX = 0.0 ! ! D60 D(4,18,23,22) -179.5075 -DE/DX = 0.0 ! ! D61 D(4,18,23,24) 1.2324 -DE/DX = 0.0 ! ! D62 D(19,18,23,22) -0.0528 -DE/DX = 0.0 ! ! D63 D(19,18,23,24) -179.3128 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) -0.0862 -DE/DX = 0.0 ! ! D65 D(18,19,20,27) -179.9785 -DE/DX = 0.0 ! ! D66 D(28,19,20,21) 179.7342 -DE/DX = 0.0 ! ! D67 D(28,19,20,27) -0.1581 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) 0.035 -DE/DX = 0.0 ! ! D69 D(19,20,21,26) -179.9485 -DE/DX = 0.0 ! ! D70 D(27,20,21,22) 179.9269 -DE/DX = 0.0 ! ! D71 D(27,20,21,26) -0.0566 -DE/DX = 0.0 ! ! D72 D(20,21,22,23) 0.0065 -DE/DX = 0.0 ! ! D73 D(20,21,22,25) 179.8534 -DE/DX = 0.0 ! ! D74 D(26,21,22,23) 179.99 -DE/DX = 0.0 ! ! D75 D(26,21,22,25) -0.1631 -DE/DX = 0.0 ! ! D76 D(21,22,23,18) 0.0032 -DE/DX = 0.0 ! ! D77 D(21,22,23,24) 179.2699 -DE/DX = 0.0 ! ! D78 D(25,22,23,18) -179.8446 -DE/DX = 0.0 ! ! D79 D(25,22,23,24) -0.5778 -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 0.130217D+01 0.330980D+01 0.110403D+02 x 0.492296D+00 0.125129D+01 0.417386D+01 y 0.375740D+00 0.955035D+00 0.318565D+01 z -0.114548D+01 -0.291152D+01 -0.971178D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.184902D+03 0.273997D+02 0.304862D+02 aniso 0.588637D+02 0.872270D+01 0.970531D+01 xx 0.206141D+03 0.305469D+02 0.339880D+02 yx -0.540410D+01 -0.800805D+00 -0.891016D+00 yy 0.167761D+03 0.248596D+02 0.276600D+02 zx 0.753645D+01 0.111679D+01 0.124259D+01 zy -0.262322D+02 -0.388720D+01 -0.432510D+01 zz 0.180805D+03 0.267925D+02 0.298107D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06937536 0.07936434 -0.03849294 8 1.17549291 -0.55382820 -2.45915498 7 3.79546039 -0.60797948 -2.18242292 6 4.40283478 -0.56217951 0.16197521 6 2.11589320 -0.56683490 1.91787239 1 2.26501825 0.93941264 3.31832645 6 1.70964048 -3.06111826 3.28320530 6 0.99668444 -3.07716648 5.82215853 6 0.53479110 -5.33981215 7.07920338 6 0.78128028 -7.62485895 5.80597728 6 1.49121664 -7.62967237 3.27374605 6 1.95422133 -5.36693836 2.02186561 1 2.51523126 -5.39382978 0.05197127 1 1.69227577 -9.40262404 2.26904794 1 0.42734113 -9.39052916 6.78004484 1 -0.01424272 -5.31491467 9.05194566 1 0.79833040 -1.30142672 6.82871183 6 7.06051208 -0.57445144 0.96250262 6 9.01290790 -0.54969529 -0.83296040 6 11.51752567 -0.54366512 -0.07185848 6 12.13340363 -0.55871764 2.49040915 6 10.21661003 -0.58124257 4.28327231 6 7.69892175 -0.58901290 3.52763137 1 6.23047194 -0.62936098 4.95023009 1 10.67449495 -0.59760596 6.27881393 1 14.09465550 -0.55240649 3.07812620 1 13.00310450 -0.52377724 -1.48106364 1 8.53358024 -0.52983206 -2.82053096 1 -0.36635824 2.10036590 -0.04239342 1 -1.66068631 -1.01336005 0.16671864 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.130217D+01 0.330980D+01 0.110403D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.130217D+01 0.330980D+01 0.110403D+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 0.184902D+03 0.273997D+02 0.304862D+02 aniso 0.588637D+02 0.872270D+01 0.970531D+01 xx 0.209386D+03 0.310278D+02 0.345231D+02 yx 0.126201D+02 0.187010D+01 0.208077D+01 yy 0.154855D+03 0.229472D+02 0.255322D+02 zx -0.150269D+01 -0.222676D+00 -0.247761D+00 zy -0.150612D+02 -0.223184D+01 -0.248325D+01 zz 0.190465D+03 0.282240D+02 0.314034D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\06 -Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C15H13ON 3,3-diphenyl-isoxazoline\\0,1\C,0.028656845 1,-0.0481457031,0.0196792438\O,0.0657595363,-0.1315046971,1.4644690251 \N,1.400464443,-0.1423254515,1.8680674559\C,2.1678585903,0.1738316831, 0.8912689534\C,1.4008232567,0.5145336882,-0.382912971\H,1.8001685682,- 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IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 4 hours 53 minutes 41.7 seconds. Elapsed time: 0 days 4 hours 54 minutes 59.4 seconds. File lengths (MBytes): RWF= 693 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 01:34:07 2024.