Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106881/Gau-600298.inp" -scrdir="/scratch/webmo-1704971/106881/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 600299. 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 13-Feb-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C14H13ON E-imine conformer 1 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 D20 0 H 12 B23 13 A22 14 D21 0 H 5 B24 6 A23 7 D22 0 H 4 B25 5 A24 6 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.41974 B2 1.36377 B3 1.40815 B4 1.38499 B5 1.41415 B6 1.40347 B7 1.40073 B8 1.08563 B9 1.08661 B10 1.4057 B11 1.28634 B12 1.46772 B13 1.4089 B14 1.39038 B15 1.40116 B16 1.39799 B17 1.40526 B18 1.09001 B19 1.08743 B20 1.08698 B21 1.08855 B22 1.086 B23 1.10686 B24 1.08946 B25 1.08741 B26 1.0916 B27 1.09946 B28 1.09901 A1 118.19087 A2 115.57433 A3 120.52856 A4 120.81254 A5 117.78653 A6 119.53466 A7 121.21933 A8 120.26642 A9 126.32378 A10 122.70003 A11 121.91796 A12 121.60668 A13 120.30249 A14 120.24324 A15 119.91339 A16 119.02883 A17 119.43061 A18 119.84386 A19 119.99622 A20 119.95456 A21 121.24644 A22 114.702 A23 120.77774 A24 121.04887 A25 105.88429 A26 111.40588 A27 111.72984 D1 -178.47412 D2 179.90524 D3 0.01354 D4 -0.65726 D5 0.45755 D6 179.62715 D7 179.7137 D8 -179.30893 D9 -10.04715 D10 179.21251 D11 3.3479 D12 179.69342 D13 -0.03743 D14 0.01486 D15 0.28084 D16 179.82251 D17 -179.57199 D18 179.98837 D19 179.86184 D20 -179.80437 D21 -176.52027 D22 177.95285 D23 179.84747 D24 179.69275 D25 -61.79175 D26 60.58117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,27) 1.0916 estimate D2E/DX2 ! ! R3 R(1,28) 1.0995 estimate D2E/DX2 ! ! R4 R(1,29) 1.099 estimate D2E/DX2 ! ! R5 R(2,3) 1.3638 estimate D2E/DX2 ! ! R6 R(3,4) 1.4082 estimate D2E/DX2 ! ! R7 R(3,8) 1.4007 estimate D2E/DX2 ! ! R8 R(4,5) 1.385 estimate D2E/DX2 ! ! R9 R(4,26) 1.0874 estimate D2E/DX2 ! ! R10 R(5,6) 1.4141 estimate D2E/DX2 ! ! R11 R(5,25) 1.0895 estimate D2E/DX2 ! ! R12 R(6,7) 1.4035 estimate D2E/DX2 ! ! R13 R(6,11) 1.4057 estimate D2E/DX2 ! ! R14 R(7,8) 1.3946 estimate D2E/DX2 ! ! R15 R(7,10) 1.0866 estimate D2E/DX2 ! ! R16 R(8,9) 1.0856 estimate D2E/DX2 ! ! R17 R(11,12) 1.2863 estimate D2E/DX2 ! ! R18 R(12,13) 1.4677 estimate D2E/DX2 ! ! R19 R(12,24) 1.1069 estimate D2E/DX2 ! ! R20 R(13,14) 1.4089 estimate D2E/DX2 ! ! R21 R(13,18) 1.4053 estimate D2E/DX2 ! ! R22 R(14,15) 1.3904 estimate D2E/DX2 ! ! R23 R(14,23) 1.086 estimate D2E/DX2 ! ! R24 R(15,16) 1.4012 estimate D2E/DX2 ! ! R25 R(15,22) 1.0885 estimate D2E/DX2 ! ! R26 R(16,17) 1.398 estimate D2E/DX2 ! ! R27 R(16,21) 1.087 estimate D2E/DX2 ! ! R28 R(17,18) 1.3945 estimate D2E/DX2 ! ! R29 R(17,20) 1.0874 estimate D2E/DX2 ! ! R30 R(18,19) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,27) 105.8843 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.4059 estimate D2E/DX2 ! ! A3 A(2,1,29) 111.7298 estimate D2E/DX2 ! ! A4 A(27,1,28) 109.1233 estimate D2E/DX2 ! ! A5 A(27,1,29) 109.4724 estimate D2E/DX2 ! ! A6 A(28,1,29) 109.1442 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1909 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.5743 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.8885 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.5347 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.5286 estimate D2E/DX2 ! ! A12 A(3,4,26) 118.4224 estimate D2E/DX2 ! ! A13 A(5,4,26) 121.0489 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.8125 estimate D2E/DX2 ! ! A15 A(4,5,25) 118.3956 estimate D2E/DX2 ! ! A16 A(6,5,25) 120.7777 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.7865 estimate D2E/DX2 ! ! A18 A(5,6,11) 126.3238 estimate D2E/DX2 ! ! A19 A(7,6,11) 115.8771 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.9853 estimate D2E/DX2 ! ! A21 A(6,7,10) 117.7482 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.2664 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.3466 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.2193 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.434 estimate D2E/DX2 ! ! A26 A(6,11,12) 122.7 estimate D2E/DX2 ! ! A27 A(11,12,13) 121.918 estimate D2E/DX2 ! ! A28 A(11,12,24) 123.3799 estimate D2E/DX2 ! ! A29 A(13,12,24) 114.702 estimate D2E/DX2 ! ! A30 A(12,13,14) 121.6067 estimate D2E/DX2 ! ! A31 A(12,13,18) 119.3619 estimate D2E/DX2 ! ! A32 A(14,13,18) 119.0288 estimate D2E/DX2 ! ! A33 A(13,14,15) 120.3025 estimate D2E/DX2 ! ! A34 A(13,14,23) 118.4507 estimate D2E/DX2 ! ! A35 A(15,14,23) 121.2464 estimate D2E/DX2 ! ! A36 A(14,15,16) 120.2432 estimate D2E/DX2 ! ! A37 A(14,15,22) 119.802 estimate D2E/DX2 ! ! A38 A(16,15,22) 119.9546 estimate D2E/DX2 ! ! A39 A(15,16,17) 119.9134 estimate D2E/DX2 ! ! A40 A(15,16,21) 119.9962 estimate D2E/DX2 ! ! A41 A(17,16,21) 120.0904 estimate D2E/DX2 ! ! A42 A(16,17,18) 119.9277 estimate D2E/DX2 ! ! A43 A(16,17,20) 120.2285 estimate D2E/DX2 ! ! A44 A(18,17,20) 119.8439 estimate D2E/DX2 ! ! A45 A(13,18,17) 120.5825 estimate D2E/DX2 ! ! A46 A(13,18,19) 119.4306 estimate D2E/DX2 ! ! A47 A(17,18,19) 119.9861 estimate D2E/DX2 ! ! D1 D(27,1,2,3) 179.6928 estimate D2E/DX2 ! ! D2 D(28,1,2,3) -61.7917 estimate D2E/DX2 ! ! D3 D(29,1,2,3) 60.5812 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -178.4741 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.94 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.9052 estimate D2E/DX2 ! ! D7 D(2,3,4,26) 0.067 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.4576 estimate D2E/DX2 ! ! D9 D(8,3,4,26) -179.3807 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.6563 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.2345 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.2636 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.6272 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0135 estimate D2E/DX2 ! ! D15 D(3,4,5,25) -178.629 estimate D2E/DX2 ! ! D16 D(26,4,5,6) 179.8475 estimate D2E/DX2 ! ! D17 D(26,4,5,25) 1.2049 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.6573 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.3089 estimate D2E/DX2 ! ! D20 D(25,5,6,7) 177.9529 estimate D2E/DX2 ! ! D21 D(25,5,6,11) -0.6988 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.8603 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -179.2579 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 179.6529 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.4652 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -10.0472 estimate D2E/DX2 ! ! D27 D(7,6,11,12) 171.2786 estimate D2E/DX2 ! ! D28 D(6,7,8,3) -0.4074 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 179.6999 estimate D2E/DX2 ! ! D30 D(10,7,8,3) 179.7137 estimate D2E/DX2 ! ! D31 D(10,7,8,9) -0.1791 estimate D2E/DX2 ! ! D32 D(6,11,12,13) 179.2125 estimate D2E/DX2 ! ! D33 D(6,11,12,24) -0.9309 estimate D2E/DX2 ! ! D34 D(11,12,13,14) 3.3479 estimate D2E/DX2 ! ! D35 D(11,12,13,18) -177.2414 estimate D2E/DX2 ! ! D36 D(24,12,13,14) -176.5203 estimate D2E/DX2 ! ! D37 D(24,12,13,18) 2.8904 estimate D2E/DX2 ! ! D38 D(12,13,14,15) 179.6934 estimate D2E/DX2 ! ! D39 D(12,13,14,23) -0.5332 estimate D2E/DX2 ! ! D40 D(18,13,14,15) 0.2808 estimate D2E/DX2 ! ! D41 D(18,13,14,23) -179.9458 estimate D2E/DX2 ! ! D42 D(12,13,18,17) -179.9343 estimate D2E/DX2 ! ! D43 D(12,13,18,19) 0.3965 estimate D2E/DX2 ! ! D44 D(14,13,18,17) -0.5083 estimate D2E/DX2 ! ! D45 D(14,13,18,19) 179.8225 estimate D2E/DX2 ! ! D46 D(13,14,15,16) -0.0374 estimate D2E/DX2 ! ! D47 D(13,14,15,22) -179.8846 estimate D2E/DX2 ! ! D48 D(23,14,15,16) -179.8044 estimate D2E/DX2 ! ! D49 D(23,14,15,22) 0.3484 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 0.0149 estimate D2E/DX2 ! ! D51 D(14,15,16,21) 179.9884 estimate D2E/DX2 ! ! D52 D(22,15,16,17) 179.8618 estimate D2E/DX2 ! ! D53 D(22,15,16,21) -0.1647 estimate D2E/DX2 ! ! D54 D(15,16,17,18) -0.2401 estimate D2E/DX2 ! ! D55 D(15,16,17,20) 179.8226 estimate D2E/DX2 ! ! D56 D(21,16,17,18) 179.7864 estimate D2E/DX2 ! ! D57 D(21,16,17,20) -0.1509 estimate D2E/DX2 ! ! D58 D(16,17,18,13) 0.4905 estimate D2E/DX2 ! ! D59 D(16,17,18,19) -179.8421 estimate D2E/DX2 ! ! D60 D(20,17,18,13) -179.572 estimate D2E/DX2 ! ! D61 D(20,17,18,19) 0.0954 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= 148 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419739 3 6 0 1.201995 0.000000 2.063997 4 6 0 1.137924 -0.033823 3.470286 5 6 0 2.297603 -0.038980 4.227462 6 6 0 3.568002 -0.010191 3.606917 7 6 0 3.610698 0.009349 2.204235 8 6 0 2.450865 0.018850 1.429942 9 1 0 2.532150 0.038934 0.347544 10 1 0 4.587295 0.019013 1.727900 11 7 0 4.813489 -0.025554 4.258465 12 6 0 4.933997 0.120082 5.530840 13 6 0 6.242078 0.084267 6.195557 14 6 0 7.439136 -0.042460 5.463446 15 6 0 8.664146 -0.067117 6.120638 16 6 0 8.718044 0.034716 7.517052 17 6 0 7.536193 0.161292 8.252969 18 6 0 6.306845 0.190948 7.595264 19 1 0 5.384928 0.292198 8.167929 20 1 0 7.571880 0.237802 9.337119 21 1 0 9.677919 0.014806 8.026731 22 1 0 9.584118 -0.163437 5.546780 23 1 0 7.378209 -0.123335 4.382172 24 1 0 4.074722 0.283068 6.209230 25 1 0 2.207964 -0.088445 5.312098 26 1 0 0.159117 -0.058366 3.943360 27 1 0 -1.049900 -0.005630 -0.298765 28 1 0 0.483839 0.902044 -0.401271 29 1 0 0.501464 -0.889271 -0.406888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419739 0.000000 3 C 2.388488 1.363767 0.000000 4 C 3.652246 2.345369 1.408155 0.000000 5 C 4.811646 3.628196 2.425378 1.384990 0.000000 6 C 5.073519 4.185032 2.824659 2.434031 1.414149 7 C 4.230352 3.694951 2.412800 2.778375 2.412468 8 C 2.837574 2.450958 1.400734 2.426849 2.802312 9 H 2.556185 2.750073 2.171874 3.420626 3.887781 10 H 4.901967 4.597674 3.401997 3.864825 3.390260 11 N 6.426886 5.588264 4.226019 3.759133 2.516113 12 C 7.412755 6.423387 5.095219 4.322007 2.945279 13 C 8.795201 7.859966 6.517616 5.787351 4.409928 14 C 9.229940 8.467238 7.103520 6.608936 5.288008 15 C 10.608211 9.857504 8.493794 7.979317 6.642121 16 C 11.511367 10.638737 9.285904 8.592976 7.214492 17 C 11.177286 10.174146 8.857283 7.990618 6.609662 18 C 9.874249 8.828922 7.529334 6.616926 5.241085 19 H 9.787640 8.638339 7.405424 6.341229 5.016825 20 H 12.023798 10.957866 9.671107 8.711447 7.348688 21 H 12.573415 11.718135 10.363191 9.679622 8.300988 22 H 11.074692 10.436211 9.078352 8.698668 7.406037 23 H 8.582343 7.951679 6.598088 6.307195 5.083661 24 H 7.432229 6.294657 5.051302 4.028277 2.681282 25 H 5.753374 4.475866 3.401464 2.130783 1.089457 26 H 3.947001 2.529306 2.150118 1.087412 2.157363 27 H 1.091596 2.013847 3.264002 4.358109 5.629709 28 H 1.099455 2.088986 2.721576 4.036413 5.059687 29 H 1.099012 2.092567 2.717870 4.021113 5.042450 6 7 8 9 10 6 C 0.000000 7 C 1.403468 0.000000 8 C 2.447052 1.394573 0.000000 9 H 3.420368 2.147427 1.085631 0.000000 10 H 2.137877 1.086614 2.157108 2.475763 0.000000 11 N 1.405699 2.380712 3.685718 4.528132 2.541046 12 C 2.363132 3.581855 4.795160 5.713319 3.820048 13 C 3.722991 4.781257 6.090046 6.925668 4.764717 14 C 4.293416 5.028129 6.415276 7.089259 4.700115 15 C 5.682668 6.393856 7.785556 8.422662 5.993686 16 C 6.466382 7.369644 8.736744 9.469274 7.111794 17 C 6.112425 7.212474 8.510849 9.356878 7.161897 18 C 4.842378 6.030372 7.273885 8.173180 6.116566 19 H 4.918891 6.228446 7.354177 8.328320 6.494985 20 H 6.994838 8.162181 9.423174 10.307808 8.176542 21 H 7.540986 8.409083 9.785089 10.489639 8.098750 22 H 6.322990 6.847204 8.238015 8.763748 6.291691 23 H 3.889923 4.353752 5.745834 6.307840 3.854170 24 H 2.667358 4.041068 5.054535 6.066177 4.518272 25 H 2.182537 3.411164 3.891227 4.976758 4.303399 26 H 3.425786 3.865560 3.402256 4.309367 4.952072 27 H 6.048090 5.290218 3.904405 3.640162 5.990489 28 H 5.139047 4.166871 2.828880 2.345476 4.706534 29 H 5.127092 4.158464 2.828213 2.356781 4.698545 11 12 13 14 15 11 N 0.000000 12 C 1.286339 0.000000 13 C 2.409408 1.467721 0.000000 14 C 2.888994 2.511311 1.408899 0.000000 15 C 4.277496 3.781126 2.427951 1.390381 0.000000 16 C 5.086017 4.274498 2.806994 2.420508 1.401160 17 C 4.837777 3.766047 2.431792 2.798638 2.423074 18 C 3.662132 2.480238 1.405260 2.425122 2.792489 19 H 3.963763 2.680896 2.160600 3.412623 3.882496 20 H 5.785396 4.632499 3.414874 3.886067 3.410539 21 H 6.153384 5.361470 3.893974 3.403801 2.160473 22 H 4.943447 4.658783 3.413430 2.150006 1.088549 23 H 2.569563 2.711616 2.149944 1.086005 2.163113 24 H 2.108675 1.106857 2.176497 3.461423 4.603618 25 H 2.811203 2.742734 4.133329 5.233564 6.506649 26 H 4.665142 5.035019 6.488077 7.437042 8.779302 27 H 7.426176 8.355066 9.765103 10.260028 11.643677 28 H 6.428021 7.456897 8.794556 9.146756 10.506759 29 H 6.411325 7.478152 8.803108 9.127388 10.483984 16 17 18 19 20 16 C 0.000000 17 C 1.397986 0.000000 18 C 2.417521 1.394544 0.000000 19 H 3.405818 2.156921 1.090012 0.000000 20 H 2.160458 1.087432 2.153270 2.480468 0.000000 21 H 1.086982 2.158618 3.403136 4.304260 2.490430 22 H 2.161324 3.409238 3.881031 4.971038 4.310077 23 H 3.412860 3.884462 3.401553 4.298580 4.971864 24 H 4.830374 4.021626 2.629058 2.356528 4.692106 25 H 6.874455 6.091069 4.700184 4.288795 6.714078 26 H 9.275514 8.546475 7.154936 6.728966 9.172209 27 H 12.510050 12.119448 10.792406 10.638639 12.932309 28 H 11.456624 11.188399 9.917541 9.890590 12.063076 29 H 11.452282 11.206436 9.945037 9.938389 12.091599 21 22 23 24 25 21 H 0.000000 22 H 2.488118 0.000000 23 H 4.311678 2.494785 0.000000 24 H 5.896702 5.567015 3.796885 0.000000 25 H 7.948593 7.380268 5.253325 2.104199 0.000000 26 H 10.357938 9.560996 7.232709 4.536817 2.464167 27 H 13.579412 12.135800 9.641476 8.288492 6.488630 28 H 12.503980 10.923811 8.453701 7.548264 6.049484 29 H 12.496025 10.884283 8.414950 7.610228 6.021649 26 27 28 29 26 H 0.000000 27 H 4.411364 0.000000 28 H 4.461351 1.785143 0.000000 29 H 4.442101 1.788642 1.791411 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.947812 -0.580151 0.043902 2 8 0 5.042088 0.511989 -0.006648 3 6 0 3.705502 0.241072 -0.006231 4 6 0 2.857958 1.362377 -0.091343 5 6 0 1.481960 1.205102 -0.100921 6 6 0 0.899358 -0.081243 -0.025375 7 6 0 1.761171 -1.186712 0.044921 8 6 0 3.148174 -1.042333 0.059446 9 1 0 3.775942 -1.926008 0.119632 10 1 0 1.312957 -2.175527 0.090513 11 7 0 -0.475251 -0.374899 -0.039724 12 6 0 -1.380889 0.532830 0.062831 13 6 0 -2.811940 0.208575 0.028795 14 6 0 -3.265687 -1.123017 -0.048500 15 6 0 -4.628056 -1.399642 -0.072733 16 6 0 -5.561192 -0.355761 -0.019656 17 6 0 -5.121583 0.969053 0.057648 18 6 0 -3.755584 1.248250 0.086810 19 1 0 -3.411791 2.280713 0.149673 20 1 0 -5.841291 1.783328 0.096188 21 1 0 -6.625329 -0.576596 -0.039045 22 1 0 -4.969629 -2.431587 -0.130666 23 1 0 -2.528344 -1.919157 -0.091994 24 1 0 -1.153258 1.609135 0.184832 25 1 0 0.859425 2.094656 -0.190706 26 1 0 3.310069 2.349501 -0.151729 27 1 0 6.946916 -0.140678 0.028513 28 1 0 5.824230 -1.161461 0.968892 29 1 0 5.828139 -1.248340 -0.820406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5330479 0.1732138 0.1623802 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 933.1405527479 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.26D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.273865247 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18058 -14.32551 -10.24888 -10.24332 -10.22690 Alpha occ. eigenvalues -- -10.21182 -10.19563 -10.19332 -10.19286 -10.19147 Alpha occ. eigenvalues -- -10.19144 -10.19001 -10.18827 -10.18706 -10.18683 Alpha occ. eigenvalues -- -10.18677 -1.06593 -0.92309 -0.85419 -0.83854 Alpha occ. eigenvalues -- -0.76707 -0.74951 -0.74443 -0.73681 -0.69693 Alpha occ. eigenvalues -- -0.63968 -0.61204 -0.60602 -0.58837 -0.55558 Alpha occ. eigenvalues -- -0.53490 -0.51136 -0.50078 -0.48289 -0.46985 Alpha occ. eigenvalues -- -0.45861 -0.44801 -0.43568 -0.42582 -0.41977 Alpha occ. eigenvalues -- -0.41889 -0.40536 -0.39437 -0.39193 -0.37300 Alpha occ. eigenvalues -- -0.36208 -0.35014 -0.34627 -0.34062 -0.32714 Alpha occ. eigenvalues -- -0.30435 -0.25460 -0.25192 -0.25019 -0.24757 Alpha occ. eigenvalues -- -0.19960 Alpha virt. eigenvalues -- -0.05448 -0.00004 0.00124 0.02192 0.06994 Alpha virt. eigenvalues -- 0.09267 0.09726 0.10268 0.11603 0.13522 Alpha virt. eigenvalues -- 0.14935 0.15272 0.15682 0.16436 0.16565 Alpha virt. eigenvalues -- 0.16954 0.17742 0.18470 0.18917 0.19773 Alpha virt. eigenvalues -- 0.22671 0.24347 0.25841 0.27368 0.28757 Alpha virt. eigenvalues -- 0.30465 0.31354 0.33537 0.34328 0.34809 Alpha virt. eigenvalues -- 0.35695 0.39409 0.43607 0.48739 0.49320 Alpha virt. eigenvalues -- 0.50851 0.51940 0.52203 0.52528 0.54209 Alpha virt. eigenvalues -- 0.54411 0.54714 0.55605 0.55858 0.56249 Alpha virt. eigenvalues -- 0.57309 0.58454 0.58860 0.59537 0.59642 Alpha virt. eigenvalues -- 0.59867 0.60401 0.61137 0.61664 0.61929 Alpha virt. eigenvalues -- 0.62737 0.63198 0.64582 0.64896 0.66040 Alpha virt. eigenvalues -- 0.66724 0.68965 0.69746 0.73221 0.73839 Alpha virt. eigenvalues -- 0.77216 0.78023 0.79160 0.82584 0.82936 Alpha virt. eigenvalues -- 0.83581 0.84209 0.84394 0.85119 0.85411 Alpha virt. eigenvalues -- 0.86414 0.87334 0.88023 0.88369 0.89509 Alpha virt. eigenvalues -- 0.91203 0.92252 0.93068 0.93736 0.95077 Alpha virt. eigenvalues -- 0.96019 0.97881 0.99421 1.01544 1.02171 Alpha virt. eigenvalues -- 1.04147 1.04630 1.08228 1.09902 1.10678 Alpha virt. eigenvalues -- 1.13157 1.15816 1.17121 1.17712 1.19879 Alpha virt. eigenvalues -- 1.21980 1.24619 1.25421 1.27817 1.29948 Alpha virt. eigenvalues -- 1.31151 1.32127 1.33693 1.35805 1.37517 Alpha virt. eigenvalues -- 1.39534 1.42363 1.43404 1.44757 1.45603 Alpha virt. eigenvalues -- 1.46743 1.46980 1.47908 1.49271 1.50987 Alpha virt. eigenvalues -- 1.51184 1.52272 1.54926 1.60127 1.65408 Alpha virt. eigenvalues -- 1.70629 1.74895 1.77964 1.80720 1.81095 Alpha virt. eigenvalues -- 1.82934 1.83641 1.84322 1.86816 1.89048 Alpha virt. eigenvalues -- 1.89874 1.91414 1.93849 1.95806 1.97685 Alpha virt. eigenvalues -- 1.97807 1.98163 2.01503 2.03075 2.04997 Alpha virt. eigenvalues -- 2.05635 2.07207 2.09754 2.10447 2.12738 Alpha virt. eigenvalues -- 2.13325 2.13455 2.14810 2.15193 2.18936 Alpha virt. eigenvalues -- 2.19875 2.23543 2.24315 2.27160 2.28934 Alpha virt. eigenvalues -- 2.30702 2.31056 2.31535 2.32831 2.35318 Alpha virt. eigenvalues -- 2.36344 2.44893 2.47402 2.50957 2.52541 Alpha virt. eigenvalues -- 2.54863 2.57530 2.58412 2.59479 2.63053 Alpha virt. eigenvalues -- 2.65383 2.65808 2.68926 2.69978 2.73203 Alpha virt. eigenvalues -- 2.74575 2.74628 2.76853 2.78552 2.82222 Alpha virt. eigenvalues -- 2.86960 2.93814 2.96365 3.00188 3.09663 Alpha virt. eigenvalues -- 3.18845 3.27724 3.42046 3.44645 4.04804 Alpha virt. eigenvalues -- 4.07512 4.09394 4.10985 4.11613 4.11933 Alpha virt. eigenvalues -- 4.14807 4.21757 4.24131 4.32419 4.32886 Alpha virt. eigenvalues -- 4.35555 4.41286 4.49049 4.70379 4.78815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895968 0.247951 -0.043211 0.004160 -0.000123 -0.000008 2 O 0.247951 8.195605 0.280207 -0.052958 0.003283 0.000152 3 C -0.043211 0.280207 4.515369 0.531951 -0.016243 -0.034520 4 C 0.004160 -0.052958 0.531951 4.999303 0.498227 -0.005282 5 C -0.000123 0.003283 -0.016243 0.498227 5.065336 0.462909 6 C -0.000008 0.000152 -0.034520 -0.005282 0.462909 4.589439 7 C 0.000353 0.003698 -0.002915 -0.033614 -0.072078 0.536787 8 C -0.006627 -0.061686 0.470060 -0.065268 -0.039945 -0.019363 9 H 0.005948 -0.007619 -0.046665 0.004609 0.000368 0.003476 10 H -0.000007 -0.000043 0.003633 0.000063 0.008510 -0.032853 11 N -0.000000 0.000000 0.000127 0.005681 -0.067413 0.315463 12 C -0.000000 -0.000000 0.000007 0.000471 -0.010723 -0.050095 13 C -0.000000 -0.000000 -0.000000 0.000004 0.000527 0.004408 14 C 0.000000 0.000000 0.000000 -0.000001 0.000031 0.000488 15 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000002 18 C 0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000131 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000002 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000039 0.000023 24 H 0.000000 0.000000 0.000002 -0.000689 0.007152 -0.012400 25 H 0.000003 -0.000059 0.004115 -0.042503 0.351043 -0.042677 26 H -0.000218 0.000192 -0.035990 0.343549 -0.037627 0.003103 27 H 0.386168 -0.033432 0.003198 -0.000110 0.000004 0.000000 28 H 0.362986 -0.035385 -0.004456 0.000015 -0.000001 -0.000002 29 H 0.362519 -0.035031 -0.004177 0.000055 0.000001 -0.000005 7 8 9 10 11 12 1 C 0.000353 -0.006627 0.005948 -0.000007 -0.000000 -0.000000 2 O 0.003698 -0.061686 -0.007619 -0.000043 0.000000 -0.000000 3 C -0.002915 0.470060 -0.046665 0.003633 0.000127 0.000007 4 C -0.033614 -0.065268 0.004609 0.000063 0.005681 0.000471 5 C -0.072078 -0.039945 0.000368 0.008510 -0.067413 -0.010723 6 C 0.536787 -0.019363 0.003476 -0.032853 0.315463 -0.050095 7 C 5.010909 0.467707 -0.035708 0.338898 -0.061414 0.003969 8 C 0.467707 5.121395 0.353716 -0.042909 0.005631 -0.000220 9 H -0.035708 0.353716 0.591359 -0.006040 -0.000108 0.000002 10 H 0.338898 -0.042909 -0.006040 0.588895 0.001714 0.000110 11 N -0.061414 0.005631 -0.000108 0.001714 6.905846 0.508199 12 C 0.003969 -0.000220 0.000002 0.000110 0.508199 4.942689 13 C -0.000300 0.000002 -0.000000 -0.000071 -0.062411 0.351377 14 C -0.000015 0.000000 -0.000000 -0.000013 -0.005053 -0.053873 15 C -0.000000 0.000000 -0.000000 0.000000 0.000575 0.007137 16 C -0.000000 0.000000 -0.000000 0.000000 0.000006 0.000488 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000146 0.005736 18 C 0.000004 -0.000000 0.000000 0.000000 0.004351 -0.041138 19 H 0.000000 -0.000000 -0.000000 0.000000 0.000060 -0.009715 20 H 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000171 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000006 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000182 23 H -0.000098 0.000001 -0.000000 0.000287 0.019777 -0.014387 24 H 0.000250 0.000007 -0.000000 0.000086 -0.062549 0.321210 25 H 0.005392 0.000306 0.000015 -0.000173 -0.008778 0.001468 26 H 0.000180 0.007195 -0.000167 0.000016 -0.000093 -0.000000 27 H 0.000001 0.000223 -0.000099 -0.000000 -0.000000 -0.000000 28 H -0.000147 0.004603 0.001803 0.000001 0.000000 0.000000 29 H -0.000167 0.004800 0.001722 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000004 -0.000001 -0.000000 0.000000 0.000000 0.000000 5 C 0.000527 0.000031 0.000000 0.000000 -0.000000 -0.000008 6 C 0.004408 0.000488 -0.000004 0.000000 0.000002 -0.000131 7 C -0.000300 -0.000015 -0.000000 -0.000000 -0.000000 0.000004 8 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 H -0.000071 -0.000013 0.000000 0.000000 -0.000000 0.000000 11 N -0.062411 -0.005053 0.000575 0.000006 -0.000146 0.004351 12 C 0.351377 -0.053873 0.007137 0.000488 0.005736 -0.041138 13 C 4.758323 0.506686 -0.015805 -0.033489 -0.012952 0.512304 14 C 0.506686 5.011461 0.503559 -0.034295 -0.042369 -0.062165 15 C -0.015805 0.503559 4.898743 0.535945 -0.024735 -0.045502 16 C -0.033489 -0.034295 0.535945 4.860254 0.548469 -0.035993 17 C -0.012952 -0.042369 -0.024735 0.548469 4.868333 0.517717 18 C 0.512304 -0.062165 -0.045502 -0.035993 0.517717 5.019704 19 H -0.043218 0.006499 0.000256 0.004650 -0.045261 0.350064 20 H 0.003277 0.000825 0.004439 -0.042387 0.357897 -0.039234 21 H 0.000594 0.004490 -0.043024 0.359345 -0.042688 0.004811 22 H 0.003153 -0.038899 0.358544 -0.043202 0.004485 0.000845 23 H -0.037837 0.352780 -0.047893 0.004425 0.000207 0.006664 24 H -0.071115 0.009022 -0.000132 -0.000007 0.000031 -0.006937 25 H -0.000050 0.000003 -0.000000 0.000000 -0.000000 -0.000001 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000002 4 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000689 5 C -0.000004 -0.000000 0.000000 -0.000000 0.000039 0.007152 6 C 0.000002 -0.000000 -0.000000 0.000000 0.000023 -0.012400 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000098 0.000250 8 C -0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000007 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000287 0.000086 11 N 0.000060 0.000001 0.000000 -0.000001 0.019777 -0.062549 12 C -0.009715 -0.000171 0.000006 -0.000182 -0.014387 0.321210 13 C -0.043218 0.003277 0.000594 0.003153 -0.037837 -0.071115 14 C 0.006499 0.000825 0.004490 -0.038899 0.352780 0.009022 15 C 0.000256 0.004439 -0.043024 0.358544 -0.047893 -0.000132 16 C 0.004650 -0.042387 0.359345 -0.043202 0.004425 -0.000007 17 C -0.045261 0.357897 -0.042688 0.004485 0.000207 0.000031 18 C 0.350064 -0.039234 0.004811 0.000845 0.006664 -0.006937 19 H 0.604035 -0.005322 -0.000174 0.000017 -0.000145 0.009861 20 H -0.005322 0.594514 -0.005407 -0.000178 0.000016 0.000000 21 H -0.000174 -0.005407 0.595815 -0.005389 -0.000152 -0.000000 22 H 0.000017 -0.000178 -0.005389 0.592668 -0.004832 0.000002 23 H -0.000145 0.000016 -0.000152 -0.004832 0.565400 0.000510 24 H 0.009861 0.000000 -0.000000 0.000002 0.000510 0.679684 25 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.009012 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000026 27 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000003 -0.000218 0.386168 0.362986 0.362519 2 O -0.000059 0.000192 -0.033432 -0.035385 -0.035031 3 C 0.004115 -0.035990 0.003198 -0.004456 -0.004177 4 C -0.042503 0.343549 -0.000110 0.000015 0.000055 5 C 0.351043 -0.037627 0.000004 -0.000001 0.000001 6 C -0.042677 0.003103 0.000000 -0.000002 -0.000005 7 C 0.005392 0.000180 0.000001 -0.000147 -0.000167 8 C 0.000306 0.007195 0.000223 0.004603 0.004800 9 H 0.000015 -0.000167 -0.000099 0.001803 0.001722 10 H -0.000173 0.000016 -0.000000 0.000001 0.000003 11 N -0.008778 -0.000093 -0.000000 0.000000 0.000000 12 C 0.001468 -0.000000 -0.000000 0.000000 0.000000 13 C -0.000050 -0.000000 -0.000000 0.000000 0.000000 14 C 0.000003 0.000000 0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 C 0.000000 0.000000 -0.000000 0.000000 0.000000 17 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000001 0.000000 0.000000 -0.000000 -0.000000 19 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 24 H 0.009012 0.000026 0.000000 -0.000000 0.000000 25 H 0.594660 -0.006180 -0.000000 -0.000000 -0.000000 26 H -0.006180 0.585894 -0.000029 0.000028 0.000030 27 H -0.000000 -0.000029 0.536504 -0.031945 -0.031348 28 H -0.000000 0.000028 -0.031945 0.598161 -0.049058 29 H -0.000000 0.000030 -0.031348 -0.049058 0.596576 Mulliken charges: 1 1 C -0.215862 2 O -0.504876 3 C 0.379508 4 C -0.187660 5 C -0.153264 6 C 0.281086 7 C -0.161692 8 C -0.199627 9 H 0.133388 10 H 0.139891 11 N -0.499463 12 C 0.037634 13 C 0.136592 14 C -0.159158 15 C -0.132103 16 C -0.124208 17 C -0.134723 18 C -0.185356 19 H 0.128395 20 H 0.131730 21 H 0.131773 22 H 0.132970 23 H 0.155215 24 H 0.116973 25 H 0.134405 26 H 0.140091 27 H 0.170864 28 H 0.153399 29 H 0.154079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262479 2 O -0.504876 3 C 0.379508 4 C -0.047568 5 C -0.018859 6 C 0.281086 7 C -0.021801 8 C -0.066240 11 N -0.499463 12 C 0.154608 13 C 0.136592 14 C -0.003944 15 C 0.000867 16 C 0.007565 17 C -0.002993 18 C -0.056961 Electronic spatial extent (au): = 6298.0904 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7853 Y= -0.0795 Z= 0.1468 Tot= 0.8029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3780 YY= -84.0234 ZZ= -97.5520 XY= -7.6764 XZ= 0.3107 YZ= -0.0679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6064 YY= -0.0389 ZZ= -13.5675 XY= -7.6764 XZ= 0.3107 YZ= -0.0679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.3996 YYY= 1.9733 ZZZ= 0.1237 XYY= 0.0613 XXY= -40.6598 XXZ= 1.6318 XZZ= 16.7387 YZZ= -0.1806 YYZ= -0.2225 XYZ= -2.7380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6524.1914 YYYY= -612.4908 ZZZZ= -107.3569 XXXY= -194.6342 XXXZ= 15.6195 YYYX= 12.0049 YYYZ= -0.3223 ZZZX= 1.1501 ZZZY= -0.1141 XXYY= -1300.6868 XXZZ= -1386.8667 YYZZ= -137.5011 XXYZ= 4.8952 YYXZ= -0.4698 ZZXY= -1.3896 N-N= 9.331405527479D+02 E-N=-3.424367132064D+03 KE= 6.647836829608D+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 0.000419110 0.001254341 -0.000092417 2 8 0.000045955 -0.000396586 -0.000630117 3 6 0.000422054 -0.000358248 0.001176618 4 6 -0.000402943 0.000519582 -0.001487274 5 6 0.000838967 -0.000611997 0.001264408 6 6 -0.000318086 -0.000410714 -0.000276802 7 6 0.000089146 0.000024889 0.000932648 8 6 -0.000744154 0.000396913 0.000188914 9 1 -0.000234937 -0.000090775 0.001161465 10 1 -0.000515464 0.000023623 0.000425917 11 7 -0.000860628 0.000965308 0.005268946 12 6 -0.002116050 -0.000490079 -0.002542941 13 6 0.000472805 0.001022904 0.000079347 14 6 -0.001134944 -0.000752185 0.000441790 15 6 0.000097759 0.000292305 0.000526389 16 6 -0.001119705 -0.000123112 0.000235754 17 6 0.001100425 0.000061683 -0.000648543 18 6 -0.000028155 -0.000381841 -0.000457117 19 1 0.001083772 -0.000094902 -0.000795581 20 1 0.000239231 0.000086061 -0.000523351 21 1 -0.000189962 -0.000005749 0.000072844 22 1 -0.000918068 0.000045244 0.000686272 23 1 -0.000203938 0.000204440 0.000683302 24 1 0.002847721 -0.000578951 -0.003240417 25 1 0.000757189 0.000346794 -0.002359183 26 1 0.000923558 -0.000242444 -0.000779551 27 1 0.000093305 -0.000319609 -0.000003125 28 1 -0.000240877 -0.000838615 0.000149998 29 1 -0.000403088 0.000451721 0.000541808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268946 RMS 0.001034635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005493631 RMS 0.000856320 Search for a local minimum. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01193 0.01431 0.01616 0.01753 0.01906 Eigenvalues --- 0.01937 0.01981 0.02012 0.02044 0.02078 Eigenvalues --- 0.02079 0.02088 0.02093 0.02095 0.02107 Eigenvalues --- 0.02121 0.02121 0.02129 0.02130 0.02140 Eigenvalues --- 0.02160 0.02171 0.02179 0.03195 0.10026 Eigenvalues --- 0.10644 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22959 0.23473 Eigenvalues --- 0.23999 0.24993 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.32935 0.33742 0.33792 0.34629 Eigenvalues --- 0.34811 0.34875 0.34981 0.35111 0.35113 Eigenvalues --- 0.35164 0.35207 0.35278 0.35322 0.36014 Eigenvalues --- 0.40823 0.41119 0.41532 0.41751 0.42500 Eigenvalues --- 0.44478 0.44689 0.44704 0.44940 0.45135 Eigenvalues --- 0.45835 0.46028 0.46967 0.47646 0.52193 Eigenvalues --- 0.71134 RFO step: Lambda=-3.96716412D-04 EMin= 1.19293291D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05552513 RMS(Int)= 0.00072582 Iteration 2 RMS(Cart)= 0.00139652 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00060 0.00000 -0.00140 -0.00140 2.68151 R2 2.06282 -0.00009 0.00000 -0.00025 -0.00025 2.06257 R3 2.07767 -0.00085 0.00000 -0.00251 -0.00251 2.07516 R4 2.07683 -0.00075 0.00000 -0.00222 -0.00222 2.07461 R5 2.57715 0.00009 0.00000 0.00018 0.00018 2.57732 R6 2.66103 -0.00226 0.00000 -0.00512 -0.00512 2.65591 R7 2.64700 -0.00128 0.00000 -0.00281 -0.00281 2.64420 R8 2.61725 0.00005 0.00000 0.00006 0.00006 2.61732 R9 2.05491 -0.00116 0.00000 -0.00331 -0.00331 2.05160 R10 2.67235 -0.00190 0.00000 -0.00439 -0.00438 2.66797 R11 2.05878 -0.00243 0.00000 -0.00695 -0.00695 2.05183 R12 2.65217 -0.00163 0.00000 -0.00360 -0.00359 2.64858 R13 2.65639 -0.00075 0.00000 -0.00167 -0.00167 2.65472 R14 2.63536 -0.00007 0.00000 -0.00011 -0.00011 2.63525 R15 2.05340 -0.00065 0.00000 -0.00184 -0.00184 2.05156 R16 2.05155 -0.00118 0.00000 -0.00333 -0.00333 2.04822 R17 2.43083 -0.00549 0.00000 -0.00772 -0.00772 2.42311 R18 2.77359 -0.00041 0.00000 -0.00113 -0.00113 2.77246 R19 2.09166 -0.00428 0.00000 -0.01299 -0.01299 2.07867 R20 2.66243 -0.00207 0.00000 -0.00468 -0.00467 2.65776 R21 2.65556 -0.00107 0.00000 -0.00240 -0.00239 2.65316 R22 2.62744 -0.00022 0.00000 -0.00046 -0.00046 2.62698 R23 2.05225 -0.00068 0.00000 -0.00194 -0.00194 2.05031 R24 2.64781 -0.00103 0.00000 -0.00225 -0.00225 2.64556 R25 2.05706 -0.00114 0.00000 -0.00326 -0.00326 2.05380 R26 2.64181 -0.00222 0.00000 -0.00484 -0.00484 2.63697 R27 2.05410 -0.00013 0.00000 -0.00038 -0.00038 2.05372 R28 2.63531 -0.00032 0.00000 -0.00069 -0.00069 2.63461 R29 2.05495 -0.00051 0.00000 -0.00145 -0.00145 2.05350 R30 2.05982 -0.00134 0.00000 -0.00386 -0.00386 2.05597 A1 1.84803 0.00009 0.00000 0.00066 0.00066 1.84869 A2 1.94440 0.00046 0.00000 0.00333 0.00333 1.94772 A3 1.95005 -0.00064 0.00000 -0.00453 -0.00453 1.94552 A4 1.90456 0.00021 0.00000 0.00250 0.00249 1.90705 A5 1.91065 -0.00014 0.00000 -0.00185 -0.00185 1.90880 A6 1.90492 0.00003 0.00000 -0.00002 -0.00002 1.90491 A7 2.06282 0.00014 0.00000 0.00056 0.00056 2.06338 A8 2.01715 0.00016 0.00000 0.00070 0.00069 2.01784 A9 2.17971 0.00032 0.00000 0.00133 0.00133 2.18104 A10 2.08627 -0.00047 0.00000 -0.00198 -0.00198 2.08429 A11 2.10362 0.00018 0.00000 0.00059 0.00060 2.10422 A12 2.06686 -0.00039 0.00000 -0.00219 -0.00219 2.06467 A13 2.11270 0.00021 0.00000 0.00159 0.00159 2.11429 A14 2.10858 0.00034 0.00000 0.00136 0.00136 2.10994 A15 2.06639 0.00041 0.00000 0.00301 0.00300 2.06939 A16 2.10797 -0.00075 0.00000 -0.00424 -0.00425 2.10372 A17 2.05576 -0.00033 0.00000 -0.00132 -0.00133 2.05444 A18 2.20477 -0.00055 0.00000 -0.00212 -0.00214 2.20262 A19 2.02244 0.00089 0.00000 0.00364 0.00362 2.02606 A20 2.12904 -0.00009 0.00000 -0.00038 -0.00038 2.12867 A21 2.05509 -0.00012 0.00000 -0.00082 -0.00083 2.05427 A22 2.09904 0.00020 0.00000 0.00118 0.00117 2.10022 A23 2.08299 0.00037 0.00000 0.00170 0.00170 2.08469 A24 2.11568 -0.00034 0.00000 -0.00180 -0.00180 2.11388 A25 2.08452 -0.00004 0.00000 0.00009 0.00009 2.08461 A26 2.14152 -0.00106 0.00000 -0.00424 -0.00424 2.13728 A27 2.12787 0.00124 0.00000 0.00562 0.00560 2.13347 A28 2.15339 -0.00143 0.00000 -0.00789 -0.00791 2.14548 A29 2.00193 0.00019 0.00000 0.00224 0.00222 2.00415 A30 2.12244 -0.00004 0.00000 -0.00011 -0.00013 2.12231 A31 2.08326 0.00048 0.00000 0.00198 0.00196 2.08522 A32 2.07744 -0.00044 0.00000 -0.00178 -0.00179 2.07565 A33 2.09967 -0.00006 0.00000 -0.00026 -0.00026 2.09941 A34 2.06735 -0.00023 0.00000 -0.00147 -0.00147 2.06588 A35 2.11615 0.00029 0.00000 0.00175 0.00174 2.11789 A36 2.09864 0.00041 0.00000 0.00188 0.00188 2.10052 A37 2.09094 -0.00011 0.00000 -0.00033 -0.00033 2.09061 A38 2.09360 -0.00030 0.00000 -0.00154 -0.00154 2.09206 A39 2.09288 -0.00035 0.00000 -0.00158 -0.00158 2.09130 A40 2.09433 0.00033 0.00000 0.00176 0.00176 2.09609 A41 2.09597 0.00002 0.00000 -0.00018 -0.00018 2.09579 A42 2.09313 -0.00007 0.00000 -0.00038 -0.00039 2.09274 A43 2.09838 -0.00022 0.00000 -0.00140 -0.00140 2.09699 A44 2.09167 0.00029 0.00000 0.00178 0.00178 2.09345 A45 2.10456 0.00050 0.00000 0.00219 0.00218 2.10674 A46 2.08446 -0.00036 0.00000 -0.00174 -0.00174 2.08272 A47 2.09415 -0.00014 0.00000 -0.00042 -0.00042 2.09373 D1 3.13623 -0.00035 0.00000 -0.00382 -0.00382 3.13241 D2 -1.07847 0.00020 0.00000 0.00136 0.00137 -1.07710 D3 1.05734 0.00011 0.00000 0.00049 0.00048 1.05782 D4 -3.11496 -0.00022 0.00000 -0.01021 -0.01022 -3.12518 D5 0.01641 -0.00010 0.00000 -0.00417 -0.00417 0.01224 D6 3.13994 0.00012 0.00000 0.00543 0.00542 -3.13782 D7 0.00117 0.00016 0.00000 0.00731 0.00730 0.00847 D8 0.00799 -0.00000 0.00000 -0.00029 -0.00029 0.00770 D9 -3.13078 0.00004 0.00000 0.00159 0.00159 -3.12919 D10 -3.13559 -0.00005 0.00000 -0.00246 -0.00247 -3.13806 D11 0.00409 -0.00011 0.00000 -0.00526 -0.00526 -0.00117 D12 -0.00460 0.00008 0.00000 0.00381 0.00381 -0.00079 D13 3.13509 0.00002 0.00000 0.00102 0.00102 3.13610 D14 0.00024 -0.00004 0.00000 -0.00179 -0.00178 -0.00155 D15 -3.11766 -0.00016 0.00000 -0.00748 -0.00749 -3.12515 D16 3.13893 -0.00009 0.00000 -0.00373 -0.00372 3.13521 D17 0.02103 -0.00020 0.00000 -0.00942 -0.00943 0.01160 D18 -0.01147 0.00000 0.00000 0.00029 0.00028 -0.01119 D19 -3.12953 -0.00022 0.00000 -0.01064 -0.01063 -3.14016 D20 3.10586 0.00014 0.00000 0.00622 0.00620 3.11206 D21 -0.01220 -0.00008 0.00000 -0.00471 -0.00471 -0.01691 D22 0.01501 0.00008 0.00000 0.00335 0.00334 0.01835 D23 -3.12864 -0.00006 0.00000 -0.00327 -0.00327 -3.13191 D24 3.13554 0.00026 0.00000 0.01306 0.01307 -3.13458 D25 -0.00812 0.00012 0.00000 0.00645 0.00646 -0.00166 D26 -0.17536 -0.00063 0.00000 -0.03902 -0.03902 -0.21437 D27 2.98938 -0.00084 0.00000 -0.04971 -0.04972 2.93966 D28 -0.00711 -0.00012 0.00000 -0.00544 -0.00543 -0.01254 D29 3.13635 -0.00006 0.00000 -0.00269 -0.00269 3.13367 D30 3.13660 0.00002 0.00000 0.00135 0.00135 3.13795 D31 -0.00313 0.00009 0.00000 0.00409 0.00410 0.00097 D32 3.12785 -0.00030 0.00000 -0.00690 -0.00693 3.12092 D33 -0.01625 -0.00055 0.00000 -0.01961 -0.01959 -0.03583 D34 0.05843 -0.00055 0.00000 -0.03873 -0.03875 0.01968 D35 -3.09345 -0.00036 0.00000 -0.02784 -0.02785 -3.12130 D36 -3.08086 -0.00032 0.00000 -0.02704 -0.02703 -3.10789 D37 0.05045 -0.00013 0.00000 -0.01615 -0.01613 0.03432 D38 3.13624 0.00008 0.00000 0.00472 0.00471 3.14096 D39 -0.00931 0.00017 0.00000 0.00879 0.00878 -0.00053 D40 0.00490 -0.00012 0.00000 -0.00616 -0.00615 -0.00125 D41 -3.14065 -0.00003 0.00000 -0.00209 -0.00208 3.14045 D42 -3.14045 -0.00002 0.00000 -0.00199 -0.00199 3.14075 D43 0.00692 -0.00015 0.00000 -0.00794 -0.00794 -0.00102 D44 -0.00887 0.00017 0.00000 0.00863 0.00863 -0.00024 D45 3.13849 0.00004 0.00000 0.00268 0.00268 3.14117 D46 -0.00065 0.00005 0.00000 0.00266 0.00266 0.00201 D47 -3.13958 0.00001 0.00000 0.00079 0.00079 -3.13879 D48 -3.13818 -0.00004 0.00000 -0.00152 -0.00152 -3.13970 D49 0.00608 -0.00007 0.00000 -0.00339 -0.00339 0.00269 D50 0.00026 -0.00004 0.00000 -0.00152 -0.00152 -0.00126 D51 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D52 3.13918 0.00000 0.00000 0.00036 0.00035 3.13954 D53 -0.00287 0.00004 0.00000 0.00190 0.00190 -0.00097 D54 -0.00419 0.00009 0.00000 0.00396 0.00396 -0.00023 D55 3.13850 0.00007 0.00000 0.00290 0.00289 3.14139 D56 3.13786 0.00005 0.00000 0.00242 0.00241 3.14028 D57 -0.00263 0.00003 0.00000 0.00135 0.00135 -0.00128 D58 0.00856 -0.00015 0.00000 -0.00757 -0.00758 0.00098 D59 -3.13884 -0.00003 0.00000 -0.00159 -0.00160 -3.14043 D60 -3.13412 -0.00013 0.00000 -0.00652 -0.00652 -3.14064 D61 0.00166 -0.00001 0.00000 -0.00053 -0.00054 0.00113 Item Value Threshold Converged? Maximum Force 0.005494 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.215176 0.001800 NO RMS Displacement 0.055603 0.001200 NO Predicted change in Energy=-2.003196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011668 0.041380 0.013160 2 8 0 -0.001804 -0.017780 1.430888 3 6 0 1.204180 -0.023127 2.067824 4 6 0 1.150424 -0.103580 3.469936 5 6 0 2.314717 -0.111863 4.220032 6 6 0 3.579332 -0.041804 3.596252 7 6 0 3.612980 0.022164 2.196551 8 6 0 2.448090 0.039591 1.430133 9 1 0 2.521676 0.097139 0.350296 10 1 0 4.585762 0.066739 1.716636 11 7 0 4.825564 -0.043810 4.244641 12 6 0 4.942605 0.118812 5.511145 13 6 0 6.244569 0.090536 6.186825 14 6 0 7.441765 -0.094543 5.472332 15 6 0 8.660717 -0.116031 6.140300 16 6 0 8.708579 0.043839 7.530286 17 6 0 7.526528 0.227233 8.248850 18 6 0 6.303274 0.250834 7.580401 19 1 0 5.381194 0.394842 8.139607 20 1 0 7.557510 0.351668 9.327925 21 1 0 9.663787 0.026196 8.048323 22 1 0 9.581079 -0.256995 5.579722 23 1 0 7.385754 -0.218563 4.395919 24 1 0 4.083029 0.303329 6.172241 25 1 0 2.235976 -0.190634 5.300084 26 1 0 0.176059 -0.163201 3.945026 27 1 0 -1.062936 0.025419 -0.279880 28 1 0 0.453416 0.965091 -0.356074 29 1 0 0.502563 -0.822120 -0.428634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418996 0.000000 3 C 2.388324 1.363860 0.000000 4 C 3.649763 2.343652 1.405446 0.000000 5 C 4.809711 3.626905 2.423461 1.385024 0.000000 6 C 5.073534 4.184963 2.824498 2.432975 1.411829 7 C 4.231505 3.695199 2.412662 2.775158 2.407888 8 C 2.838701 2.450566 1.399248 2.421824 2.797189 9 H 2.556286 2.747514 2.167985 3.413615 3.880898 10 H 4.902942 4.597234 3.400957 3.860650 3.384751 11 N 6.427402 5.587607 4.225325 3.756380 2.511890 12 C 7.401260 6.412046 5.084528 4.312381 2.937002 13 C 8.789599 7.851614 6.510346 5.776632 4.399202 14 C 9.239842 8.470293 7.106563 6.602321 5.277800 15 C 10.619646 9.860399 8.496683 7.970916 6.630170 16 C 11.513031 10.633777 9.282186 8.581019 7.201632 17 C 11.166267 10.159744 8.845328 7.975096 6.596160 18 C 9.858270 8.811508 7.514274 6.601015 5.228022 19 H 9.759459 8.611262 7.381645 6.320892 5.002310 20 H 12.006397 10.938140 9.654757 8.693333 7.334324 21 H 12.576903 11.713924 10.360200 9.667255 8.287563 22 H 11.094883 10.445175 9.086284 8.691989 7.393906 23 H 8.602209 7.962897 6.608333 6.304760 5.075208 24 H 7.400637 6.266530 5.024000 4.008516 2.666539 25 H 5.749548 4.473054 3.397082 2.129658 1.085780 26 H 3.941657 2.524613 2.144887 1.085658 2.156878 27 H 1.091464 2.013603 3.264030 4.356228 5.628197 28 H 1.098125 2.089617 2.723143 4.033141 5.056186 29 H 1.097838 2.087863 2.713478 4.016824 5.039689 6 7 8 9 10 6 C 0.000000 7 C 1.401566 0.000000 8 C 2.445079 1.394514 0.000000 9 H 3.416749 2.145978 1.083869 0.000000 10 H 2.134863 1.085638 2.156957 2.475533 0.000000 11 N 1.404815 2.381047 3.685213 4.526995 2.541758 12 C 2.356082 3.572643 4.783675 5.700502 3.811607 13 C 3.719149 4.780400 6.086212 6.922792 4.768102 14 C 4.294280 5.040234 6.426053 7.104876 4.721018 15 C 5.683147 6.407176 7.797860 8.441410 6.017264 16 C 6.464761 7.376607 8.741030 9.478020 7.127178 17 C 6.107323 7.210287 8.504155 9.351610 7.165450 18 C 4.835177 6.022941 7.261740 8.160792 6.112894 19 H 4.907081 6.211714 7.331190 8.302941 6.480349 20 H 6.988046 8.156248 9.411625 10.296709 8.175829 21 H 7.539638 8.417572 9.791164 10.501162 8.116541 22 H 6.324668 6.866002 8.257517 8.792467 6.323087 23 H 3.893527 4.373670 5.765679 6.334508 3.885860 24 H 2.647366 4.013242 5.022965 6.031200 4.490115 25 H 2.174810 3.401961 3.882592 4.966370 4.292882 26 H 3.423251 3.860564 3.395282 4.300207 4.946118 27 H 6.048105 5.291211 3.905336 3.640290 5.991292 28 H 5.138684 4.169874 2.832986 2.351595 4.709506 29 H 5.125926 4.156815 2.825356 2.351295 4.697316 11 12 13 14 15 11 N 0.000000 12 C 1.282255 0.000000 13 C 2.409088 1.467124 0.000000 14 C 2.890382 2.508551 1.406426 0.000000 15 C 4.278684 3.778272 2.425408 1.390139 0.000000 16 C 5.087333 4.273770 2.806851 2.420567 1.399968 17 C 4.837599 3.766091 2.431882 2.796387 2.418718 18 C 3.660292 2.480055 1.403993 2.420621 2.786757 19 H 3.958776 2.679061 2.156705 3.405850 3.874725 20 H 5.784437 4.632468 3.414456 3.883053 3.405402 21 H 6.154779 5.360541 3.893631 3.404070 2.160308 22 H 4.943968 4.654178 3.409055 2.148159 1.086824 23 H 2.570602 2.706755 2.145970 1.084980 2.163078 24 H 2.094638 1.099985 2.172038 3.453880 4.596968 25 H 2.800265 2.732425 4.115116 5.209524 6.479878 26 H 4.660678 5.025159 6.474323 7.424814 8.764181 27 H 7.426339 8.343334 9.758184 10.268022 11.652817 28 H 6.426518 7.435944 8.781334 9.161340 10.522903 29 H 6.413549 7.475313 8.807263 9.138014 10.497854 16 17 18 19 20 16 C 0.000000 17 C 1.395426 0.000000 18 C 2.414716 1.394177 0.000000 19 H 3.400878 2.154642 1.087971 0.000000 20 H 2.156670 1.086668 2.153396 2.479983 0.000000 21 H 1.086782 2.156039 3.400361 4.299399 2.485903 22 H 2.157883 3.402926 3.873579 4.961547 4.302829 23 H 3.412180 3.881189 3.396030 4.290656 4.967831 24 H 4.827768 4.021912 2.629669 2.358842 4.693900 25 H 6.850064 6.071225 4.683765 4.277624 6.695992 26 H 9.257476 8.526707 7.136536 6.708156 9.150219 27 H 12.509259 12.106150 10.774780 10.609008 12.912337 28 H 11.453868 11.163246 9.885274 9.837926 12.025983 29 H 11.464424 11.213205 9.947067 9.934627 12.097128 21 22 23 24 25 21 H 0.000000 22 H 2.486168 0.000000 23 H 4.311542 2.494458 0.000000 24 H 5.894179 5.558201 3.786249 0.000000 25 H 7.922891 7.350724 5.228623 2.101490 0.000000 26 H 10.338757 9.546488 7.223993 4.521344 2.465805 27 H 13.580190 12.153590 9.659347 8.257606 6.485792 28 H 12.503853 10.956341 8.487625 7.498728 6.041966 29 H 12.510255 10.901338 8.427272 7.593282 6.018448 26 27 28 29 26 H 0.000000 27 H 4.406872 0.000000 28 H 4.455270 1.785529 0.000000 29 H 4.435052 1.786403 1.789359 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.948434 -0.559972 0.099362 2 8 0 5.037161 0.521881 -0.013448 3 6 0 3.702181 0.242758 -0.019243 4 6 0 2.850060 1.352267 -0.153986 5 6 0 1.475043 1.186653 -0.167838 6 6 0 0.898296 -0.096528 -0.049212 7 6 0 1.764517 -1.192053 0.068573 8 6 0 3.150320 -1.038231 0.092170 9 1 0 3.781835 -1.913424 0.192168 10 1 0 1.321003 -2.179571 0.150520 11 7 0 -0.475015 -0.392361 -0.051311 12 6 0 -1.374396 0.514109 0.065318 13 6 0 -2.807798 0.202640 0.037033 14 6 0 -3.272448 -1.118018 -0.097124 15 6 0 -4.637060 -1.382211 -0.119970 16 6 0 -5.561893 -0.336760 -0.012146 17 6 0 -5.111487 0.977303 0.120471 18 6 0 -3.743275 1.243958 0.145361 19 1 0 -3.391093 2.268038 0.249809 20 1 0 -5.824702 1.792858 0.204379 21 1 0 -6.627791 -0.547981 -0.030648 22 1 0 -4.987072 -2.406125 -0.221358 23 1 0 -2.541659 -1.915550 -0.181211 24 1 0 -1.135704 1.578416 0.207597 25 1 0 0.847554 2.064410 -0.289149 26 1 0 3.298007 2.336453 -0.250813 27 1 0 6.945118 -0.115831 0.073843 28 1 0 5.817352 -1.101875 1.045427 29 1 0 5.842010 -1.263814 -0.736418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5452868 0.1732962 0.1626512 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 933.9821149870 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.21D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000740 -0.000028 0.000119 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274110893 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0096 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 0.000100561 0.000045357 0.000185074 2 8 -0.000140062 -0.000093901 -0.000185936 3 6 0.000000149 0.000311276 0.000375183 4 6 -0.000121364 0.000102390 -0.000238084 5 6 0.000091313 -0.000371858 0.000331164 6 6 -0.000222865 0.000948474 -0.000527324 7 6 0.000042958 0.000053317 -0.000182556 8 6 0.000113020 -0.000015866 -0.000017721 9 1 0.000046790 -0.000003394 -0.000108893 10 1 0.000016248 -0.000051671 -0.000134900 11 7 -0.000038182 -0.001058461 0.000604686 12 6 0.000158953 0.000896672 -0.000228304 13 6 0.000094745 -0.000202054 0.000306710 14 6 0.000010264 -0.000186026 -0.000016352 15 6 0.000166325 0.000028040 -0.000147957 16 6 0.000063526 0.000049518 -0.000090007 17 6 -0.000123806 -0.000032733 0.000136857 18 6 -0.000141623 0.000251804 -0.000024728 19 1 -0.000079492 0.000002374 0.000073364 20 1 -0.000065701 0.000022011 0.000031351 21 1 0.000022586 -0.000026215 -0.000032303 22 1 0.000053831 -0.000074603 -0.000056701 23 1 0.000075008 0.000024180 -0.000104904 24 1 -0.000141461 -0.000133982 -0.000001248 25 1 0.000101437 -0.000245256 0.000111225 26 1 -0.000055729 -0.000109801 0.000078961 27 1 -0.000008177 -0.000052020 -0.000021714 28 1 0.000032104 -0.000021491 0.000076485 29 1 -0.000051355 -0.000056077 -0.000191429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058461 RMS 0.000239127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010396 RMS 0.000165330 Search for a local minimum. Step number 2 out of a maximum of 148 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 1 2 DE= -2.46D-04 DEPred=-2.00D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 5.0454D-01 2.9675D-01 Trust test= 1.23D+00 RLast= 9.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00821 0.01332 0.01431 0.01765 0.01920 Eigenvalues --- 0.01960 0.01985 0.02012 0.02051 0.02080 Eigenvalues --- 0.02087 0.02090 0.02094 0.02102 0.02115 Eigenvalues --- 0.02121 0.02128 0.02129 0.02136 0.02150 Eigenvalues --- 0.02160 0.02173 0.02256 0.03145 0.10037 Eigenvalues --- 0.10672 0.15885 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16321 0.21933 Eigenvalues --- 0.22000 0.22000 0.22166 0.22946 0.23557 Eigenvalues --- 0.24193 0.24655 0.25000 0.25000 0.25000 Eigenvalues --- 0.25145 0.33512 0.33749 0.33911 0.34629 Eigenvalues --- 0.34826 0.34956 0.35064 0.35111 0.35163 Eigenvalues --- 0.35187 0.35247 0.35298 0.35964 0.36878 Eigenvalues --- 0.40846 0.41122 0.41553 0.41739 0.42500 Eigenvalues --- 0.44564 0.44674 0.44795 0.45015 0.45722 Eigenvalues --- 0.45975 0.46941 0.47600 0.49611 0.52205 Eigenvalues --- 0.74009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.20563914D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35552 -1.35552 Iteration 1 RMS(Cart)= 0.08537546 RMS(Int)= 0.00186094 Iteration 2 RMS(Cart)= 0.00335078 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00001021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68151 -0.00005 -0.00190 0.00105 -0.00085 2.68066 R2 2.06257 0.00001 -0.00034 0.00027 -0.00007 2.06250 R3 2.07516 -0.00003 -0.00341 0.00206 -0.00135 2.07381 R4 2.07461 0.00010 -0.00301 0.00230 -0.00071 2.07390 R5 2.57732 0.00012 0.00024 0.00016 0.00039 2.57772 R6 2.65591 -0.00000 -0.00694 0.00443 -0.00251 2.65340 R7 2.64420 0.00023 -0.00381 0.00309 -0.00072 2.64347 R8 2.61732 0.00017 0.00009 0.00040 0.00049 2.61781 R9 2.05160 0.00009 -0.00449 0.00321 -0.00128 2.05032 R10 2.66797 0.00008 -0.00594 0.00404 -0.00190 2.66607 R11 2.05183 0.00012 -0.00942 0.00648 -0.00294 2.04888 R12 2.64858 0.00022 -0.00487 0.00375 -0.00112 2.64745 R13 2.65472 0.00026 -0.00227 0.00220 -0.00006 2.65465 R14 2.63525 -0.00007 -0.00015 -0.00010 -0.00026 2.63499 R15 2.05156 0.00007 -0.00250 0.00187 -0.00063 2.05093 R16 2.04822 0.00011 -0.00451 0.00330 -0.00121 2.04700 R17 2.42311 -0.00007 -0.01046 0.00657 -0.00389 2.41922 R18 2.77246 0.00011 -0.00153 0.00136 -0.00017 2.77229 R19 2.07867 0.00009 -0.01760 0.01161 -0.00600 2.07267 R20 2.65776 0.00025 -0.00634 0.00479 -0.00154 2.65621 R21 2.65316 -0.00000 -0.00325 0.00206 -0.00118 2.65198 R22 2.62698 0.00001 -0.00062 0.00041 -0.00020 2.62678 R23 2.05031 0.00010 -0.00262 0.00204 -0.00058 2.04973 R24 2.64556 0.00011 -0.00305 0.00229 -0.00077 2.64479 R25 2.05380 0.00008 -0.00442 0.00314 -0.00128 2.05252 R26 2.63697 0.00034 -0.00656 0.00516 -0.00140 2.63557 R27 2.05372 0.00000 -0.00051 0.00035 -0.00017 2.05355 R28 2.63461 0.00002 -0.00094 0.00066 -0.00028 2.63433 R29 2.05350 0.00003 -0.00196 0.00137 -0.00059 2.05292 R30 2.05597 0.00011 -0.00523 0.00374 -0.00149 2.05448 A1 1.84869 -0.00001 0.00089 -0.00074 0.00015 1.84884 A2 1.94772 -0.00014 0.00451 -0.00402 0.00048 1.94821 A3 1.94552 0.00027 -0.00615 0.00616 0.00001 1.94553 A4 1.90705 0.00004 0.00338 -0.00189 0.00148 1.90853 A5 1.90880 -0.00013 -0.00251 0.00048 -0.00204 1.90676 A6 1.90491 -0.00003 -0.00003 -0.00008 -0.00010 1.90481 A7 2.06338 -0.00010 0.00076 -0.00099 -0.00024 2.06314 A8 2.01784 0.00009 0.00094 -0.00015 0.00078 2.01862 A9 2.18104 -0.00021 0.00180 -0.00227 -0.00048 2.18056 A10 2.08429 0.00013 -0.00269 0.00237 -0.00033 2.08397 A11 2.10422 -0.00008 0.00081 -0.00093 -0.00013 2.10409 A12 2.06467 0.00009 -0.00297 0.00252 -0.00046 2.06421 A13 2.11429 -0.00001 0.00215 -0.00160 0.00054 2.11483 A14 2.10994 -0.00010 0.00184 -0.00172 0.00012 2.11006 A15 2.06939 0.00016 0.00406 -0.00151 0.00255 2.07194 A16 2.10372 -0.00006 -0.00576 0.00304 -0.00274 2.10098 A17 2.05444 0.00021 -0.00180 0.00226 0.00043 2.05487 A18 2.20262 -0.00061 -0.00290 -0.00138 -0.00431 2.19831 A19 2.02606 0.00040 0.00491 -0.00111 0.00377 2.02984 A20 2.12867 -0.00017 -0.00051 -0.00067 -0.00119 2.12747 A21 2.05427 0.00020 -0.00112 0.00215 0.00102 2.05529 A22 2.10022 -0.00003 0.00159 -0.00145 0.00013 2.10035 A23 2.08469 0.00001 0.00230 -0.00141 0.00089 2.08558 A24 2.11388 0.00003 -0.00244 0.00185 -0.00059 2.11328 A25 2.08461 -0.00005 0.00013 -0.00044 -0.00032 2.08429 A26 2.13728 -0.00007 -0.00574 0.00328 -0.00246 2.13482 A27 2.13347 0.00008 0.00759 -0.00435 0.00321 2.13668 A28 2.14548 -0.00014 -0.01072 0.00585 -0.00490 2.14058 A29 2.00415 0.00006 0.00301 -0.00129 0.00169 2.00584 A30 2.12231 -0.00008 -0.00018 -0.00028 -0.00048 2.12183 A31 2.08522 -0.00009 0.00266 -0.00213 0.00051 2.08573 A32 2.07565 0.00016 -0.00243 0.00241 -0.00004 2.07562 A33 2.09941 0.00001 -0.00036 0.00028 -0.00008 2.09933 A34 2.06588 0.00008 -0.00200 0.00190 -0.00010 2.06578 A35 2.11789 -0.00008 0.00236 -0.00217 0.00018 2.11808 A36 2.10052 -0.00014 0.00254 -0.00245 0.00010 2.10061 A37 2.09061 0.00005 -0.00045 0.00049 0.00004 2.09065 A38 2.09206 0.00010 -0.00209 0.00195 -0.00014 2.09192 A39 2.09130 0.00011 -0.00214 0.00207 -0.00008 2.09122 A40 2.09609 -0.00010 0.00239 -0.00223 0.00016 2.09625 A41 2.09579 -0.00001 -0.00024 0.00017 -0.00007 2.09572 A42 2.09274 -0.00000 -0.00053 0.00037 -0.00016 2.09258 A43 2.09699 0.00007 -0.00189 0.00176 -0.00013 2.09686 A44 2.09345 -0.00007 0.00242 -0.00213 0.00029 2.09375 A45 2.10674 -0.00013 0.00296 -0.00268 0.00027 2.10701 A46 2.08272 0.00009 -0.00236 0.00208 -0.00028 2.08243 A47 2.09373 0.00005 -0.00057 0.00059 0.00001 2.09374 D1 3.13241 0.00004 -0.00518 0.00673 0.00155 3.13396 D2 -1.07710 0.00001 0.00186 0.00182 0.00369 -1.07341 D3 1.05782 0.00006 0.00065 0.00327 0.00391 1.06173 D4 -3.12518 0.00003 -0.01385 0.01109 -0.00277 -3.12795 D5 0.01224 -0.00010 -0.00565 -0.00247 -0.00812 0.00412 D6 -3.13782 -0.00006 0.00735 -0.00857 -0.00123 -3.13905 D7 0.00847 0.00002 0.00990 -0.00496 0.00493 0.01340 D8 0.00770 0.00006 -0.00039 0.00420 0.00381 0.01151 D9 -3.12919 0.00014 0.00216 0.00781 0.00996 -3.11923 D10 -3.13806 0.00010 -0.00335 0.00818 0.00483 -3.13323 D11 -0.00117 0.00005 -0.00713 0.00768 0.00055 -0.00061 D12 -0.00079 -0.00004 0.00517 -0.00587 -0.00070 -0.00150 D13 3.13610 -0.00008 0.00138 -0.00637 -0.00498 3.13112 D14 -0.00155 0.00002 -0.00242 0.00284 0.00042 -0.00113 D15 -3.12515 0.00013 -0.01015 0.01461 0.00445 -3.12070 D16 3.13521 -0.00007 -0.00505 -0.00087 -0.00592 3.12929 D17 0.01160 0.00004 -0.01278 0.01090 -0.00189 0.00971 D18 -0.01119 -0.00011 0.00039 -0.00792 -0.00755 -0.01873 D19 -3.14016 0.00008 -0.01440 0.01480 0.00040 -3.13976 D20 3.11206 -0.00023 0.00840 -0.01997 -0.01159 3.10047 D21 -0.01691 -0.00003 -0.00639 0.00275 -0.00364 -0.02055 D22 0.01835 0.00014 0.00453 0.00625 0.01077 0.02913 D23 -3.13191 0.00012 -0.00443 0.01070 0.00627 -3.12564 D24 -3.13458 -0.00005 0.01772 -0.01417 0.00354 -3.13104 D25 -0.00166 -0.00006 0.00876 -0.00972 -0.00096 -0.00262 D26 -0.21437 -0.00101 -0.05289 -0.04576 -0.09865 -0.31302 D27 2.93966 -0.00082 -0.06739 -0.02338 -0.09078 2.84888 D28 -0.01254 -0.00006 -0.00737 0.00061 -0.00676 -0.01931 D29 3.13367 -0.00002 -0.00364 0.00109 -0.00256 3.13111 D30 3.13795 -0.00005 0.00183 -0.00398 -0.00215 3.13579 D31 0.00097 0.00000 0.00555 -0.00350 0.00206 0.00303 D32 3.12092 -0.00030 -0.00939 -0.00732 -0.01675 3.10417 D33 -0.03583 -0.00019 -0.02655 0.01032 -0.01620 -0.05203 D34 0.01968 -0.00014 -0.05252 0.01598 -0.03657 -0.01689 D35 -3.12130 -0.00016 -0.03775 0.00528 -0.03248 3.12941 D36 -3.10789 -0.00023 -0.03664 -0.00040 -0.03702 3.13827 D37 0.03432 -0.00025 -0.02186 -0.01110 -0.03293 0.00138 D38 3.14096 -0.00000 0.00639 -0.00422 0.00217 -3.14006 D39 -0.00053 0.00000 0.01190 -0.00756 0.00432 0.00380 D40 -0.00125 0.00002 -0.00833 0.00642 -0.00190 -0.00315 D41 3.14045 0.00002 -0.00283 0.00308 0.00026 3.14071 D42 3.14075 0.00000 -0.00270 0.00181 -0.00088 3.13987 D43 -0.00102 0.00001 -0.01076 0.00785 -0.00292 -0.00394 D44 -0.00024 -0.00002 0.01169 -0.00859 0.00310 0.00285 D45 3.14117 -0.00000 0.00363 -0.00256 0.00106 -3.14095 D46 0.00201 -0.00001 0.00360 -0.00304 0.00057 0.00257 D47 -3.13879 -0.00004 0.00107 -0.00280 -0.00173 -3.14052 D48 -3.13970 -0.00001 -0.00206 0.00041 -0.00166 -3.14136 D49 0.00269 -0.00004 -0.00460 0.00064 -0.00396 -0.00127 D50 -0.00126 0.00001 -0.00206 0.00168 -0.00038 -0.00164 D51 3.14142 -0.00001 0.00003 -0.00082 -0.00079 3.14062 D52 3.13954 0.00003 0.00048 0.00144 0.00192 3.14146 D53 -0.00097 0.00001 0.00257 -0.00106 0.00151 0.00053 D54 -0.00023 -0.00001 0.00537 -0.00380 0.00156 0.00133 D55 3.14139 0.00000 0.00392 -0.00246 0.00146 -3.14034 D56 3.14028 0.00001 0.00327 -0.00130 0.00197 -3.14094 D57 -0.00128 0.00002 0.00183 0.00004 0.00187 0.00059 D58 0.00098 0.00001 -0.01028 0.00734 -0.00295 -0.00196 D59 -3.14043 -0.00000 -0.00216 0.00127 -0.00090 -3.14133 D60 -3.14064 0.00001 -0.00884 0.00600 -0.00284 3.13970 D61 0.00113 -0.00001 -0.00073 -0.00007 -0.00080 0.00033 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.332486 0.001800 NO RMS Displacement 0.086558 0.001200 NO Predicted change in Energy=-1.129293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021608 0.082827 0.027267 2 8 0 -0.002447 -0.057574 1.438718 3 6 0 1.206255 -0.051674 2.070926 4 6 0 1.163853 -0.211278 3.465299 5 6 0 2.332379 -0.217461 4.209289 6 6 0 3.588883 -0.065439 3.585984 7 6 0 3.613091 0.068173 2.191609 8 6 0 2.443323 0.087943 1.432965 9 1 0 2.508264 0.202980 0.357824 10 1 0 4.580481 0.169925 1.710271 11 7 0 4.835388 -0.057873 4.233735 12 6 0 4.951210 0.143172 5.492728 13 6 0 6.247173 0.106102 6.179237 14 6 0 7.438454 -0.174277 5.487882 15 6 0 8.651723 -0.204346 6.165572 16 6 0 8.698969 0.041029 7.542645 17 6 0 7.522577 0.319135 8.238276 18 6 0 6.305062 0.350022 7.560030 19 1 0 5.387415 0.566940 8.101175 20 1 0 7.553321 0.511539 9.307016 21 1 0 9.649590 0.015607 8.068550 22 1 0 9.567487 -0.420872 5.623159 23 1 0 7.383030 -0.362208 4.421055 24 1 0 4.092978 0.369057 6.137250 25 1 0 2.266304 -0.362467 5.281738 26 1 0 0.196011 -0.339146 3.938706 27 1 0 -1.072881 0.043652 -0.263429 28 1 0 0.407802 1.041735 -0.289621 29 1 0 0.520634 -0.734463 -0.465110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418546 0.000000 3 C 2.387945 1.364069 0.000000 4 C 3.648544 2.343269 1.404118 0.000000 5 C 4.808402 3.626712 2.422444 1.385284 0.000000 6 C 5.071695 4.184312 2.823563 2.432407 1.410823 7 C 4.230322 3.695236 2.412838 2.774734 2.406833 8 C 2.837586 2.450102 1.398865 2.420115 2.795274 9 H 2.554203 2.745886 2.166748 3.411078 3.878336 10 H 4.900950 4.596600 3.400673 3.859895 3.383655 11 N 6.426864 5.587197 4.224735 3.754224 2.508211 12 C 7.389440 6.404218 5.076552 4.310473 2.938630 13 C 8.783216 7.845831 6.504918 5.771164 4.394429 14 C 9.248618 8.472093 7.108511 6.592635 5.263903 15 C 10.629577 9.862015 8.498495 7.959882 6.615234 16 C 11.512216 10.629313 9.278419 8.571254 7.191075 17 C 11.153081 10.148984 8.835702 7.968439 6.592331 18 C 9.840765 8.798936 7.502630 6.596508 5.227975 19 H 9.730359 8.592378 7.364013 6.319450 5.009522 20 H 11.986537 10.923535 9.641755 8.687544 7.333246 21 H 12.577711 11.709904 10.356926 9.656559 8.275857 22 H 11.113886 10.451085 9.092022 8.678788 7.374768 23 H 8.621606 7.970722 6.616047 6.293998 5.057161 24 H 7.371813 6.247457 5.004515 4.006980 2.675957 25 H 5.748242 4.473141 3.395528 2.130190 1.084223 26 H 3.940148 2.523610 2.142857 1.084980 2.156870 27 H 1.091428 2.013301 3.263857 4.355615 5.627538 28 H 1.097413 2.089005 2.721260 4.030022 5.052699 29 H 1.097463 2.087188 2.714361 4.016910 5.039813 6 7 8 9 10 6 C 0.000000 7 C 1.400972 0.000000 8 C 2.443630 1.394377 0.000000 9 H 3.414793 2.145130 1.083227 0.000000 10 H 2.134704 1.085303 2.156633 2.474731 0.000000 11 N 1.404782 2.383313 3.686130 4.528382 2.546515 12 C 2.352685 3.562805 4.772234 5.686722 3.800676 13 C 3.717646 4.779227 6.082491 6.919370 4.770072 14 C 4.295144 5.055453 6.439134 7.125069 4.749403 15 C 5.683829 6.422964 7.811993 8.463920 6.046883 16 C 6.463705 7.382444 8.744341 9.485395 7.141088 17 C 6.104561 7.204807 8.494971 9.341218 7.161916 18 C 4.831488 6.012163 7.247251 8.143039 6.101336 19 H 4.901180 6.190313 7.304940 8.269309 6.453869 20 H 6.984259 8.145613 9.396392 10.277930 8.164864 21 H 7.538709 8.424994 9.796250 10.511373 8.133105 22 H 6.326146 6.889814 8.280720 8.828680 6.366315 23 H 3.896276 4.400920 5.790684 6.371235 3.935199 24 H 2.636637 3.986090 4.993064 5.995054 4.458190 25 H 2.170950 3.398263 3.879080 4.962178 4.288850 26 H 3.422120 3.859364 3.392868 4.296874 4.944558 27 H 6.046646 5.290193 3.904281 3.638123 5.989319 28 H 5.134728 4.168717 2.832025 2.352580 4.708595 29 H 5.125731 4.155198 2.824142 2.346634 4.693886 11 12 13 14 15 11 N 0.000000 12 C 1.280194 0.000000 13 C 2.409357 1.467034 0.000000 14 C 2.891779 2.507425 1.405608 0.000000 15 C 4.279937 3.777206 2.424546 1.390032 0.000000 16 C 5.087821 4.272972 2.806140 2.420187 1.399561 17 C 4.837299 3.765757 2.431395 2.795567 2.417665 18 C 3.659311 2.479807 1.403367 2.419352 2.785436 19 H 3.956289 2.678405 2.155320 3.403743 3.872615 20 H 5.783560 4.632005 3.413708 3.881922 3.404063 21 H 6.155302 5.359656 3.892832 3.403678 2.159964 22 H 4.945203 4.652437 3.407552 2.147531 1.086149 23 H 2.572584 2.705114 2.144922 1.084671 2.162832 24 H 2.087298 1.096811 2.170591 3.450957 4.594752 25 H 2.791287 2.740239 4.107600 5.179677 6.448235 26 H 4.657250 5.025886 6.467981 7.408111 8.745065 27 H 7.425796 8.332642 9.751668 10.274624 11.660252 28 H 6.424438 7.408477 8.764690 9.180866 10.544404 29 H 6.415140 7.476368 8.811762 9.143750 10.505312 16 17 18 19 20 16 C 0.000000 17 C 1.394684 0.000000 18 C 2.413829 1.394028 0.000000 19 H 3.399255 2.153862 1.087184 0.000000 20 H 2.155666 1.086356 2.153183 2.479570 0.000000 21 H 1.086694 2.155254 3.399455 4.297810 2.484772 22 H 2.156873 3.401191 3.871584 4.958764 4.300820 23 H 3.411542 3.880061 3.394474 4.288250 4.966392 24 H 4.826789 4.022307 2.630206 2.360451 4.694858 25 H 6.830351 6.069111 4.691463 4.307477 6.702186 26 H 9.243008 8.520458 7.135086 6.715491 9.147263 27 H 12.506952 12.092840 10.757994 10.581865 12.892777 28 H 11.449422 11.129564 9.842417 9.768697 11.976434 29 H 11.472171 11.219902 9.951814 9.937830 12.103952 21 22 23 24 25 21 H 0.000000 22 H 2.485396 0.000000 23 H 4.310947 2.494063 0.000000 24 H 5.893283 5.555045 3.782131 0.000000 25 H 7.900771 7.309395 5.188609 2.145639 0.000000 26 H 10.322384 9.522007 7.203224 4.530066 2.467872 27 H 13.579177 12.169024 9.675306 8.231688 6.485674 28 H 12.502904 11.000001 8.533190 7.438931 6.038697 29 H 12.518938 10.909213 8.432418 7.587527 6.017642 26 27 28 29 26 H 0.000000 27 H 4.406196 0.000000 28 H 4.453138 1.785856 0.000000 29 H 4.433424 1.784777 1.788409 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.946766 -0.539393 0.159166 2 8 0 5.033514 0.527741 -0.039502 3 6 0 3.699326 0.243825 -0.035416 4 6 0 2.844593 1.336200 -0.253804 5 6 0 1.470203 1.163332 -0.267260 6 6 0 0.898191 -0.110199 -0.063929 7 6 0 1.767225 -1.192150 0.128125 8 6 0 3.151766 -1.029149 0.155739 9 1 0 3.786066 -1.892349 0.316765 10 1 0 1.327922 -2.174454 0.269457 11 7 0 -0.475044 -0.406182 -0.058059 12 6 0 -1.369268 0.497445 0.092667 13 6 0 -2.804824 0.197739 0.053338 14 6 0 -3.278472 -1.106033 -0.173756 15 6 0 -4.644786 -1.359495 -0.207403 16 6 0 -5.561972 -0.319334 -0.018707 17 6 0 -5.102493 0.978133 0.206242 18 6 0 -3.732563 1.233912 0.240642 19 1 0 -3.373200 2.244862 0.416156 20 1 0 -5.809775 1.789262 0.354536 21 1 0 -6.629248 -0.521918 -0.046718 22 1 0 -5.001895 -2.370203 -0.382511 23 1 0 -2.553449 -1.899757 -0.318163 24 1 0 -1.121687 1.550442 0.274037 25 1 0 0.838822 2.023835 -0.458133 26 1 0 3.289586 2.311517 -0.420901 27 1 0 6.942291 -0.094640 0.110807 28 1 0 5.807590 -1.013678 1.138962 29 1 0 5.852028 -1.300572 -0.625726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5478136 0.1732253 0.1630017 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.3395944671 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.21D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001241 -0.000041 0.000129 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274306557 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 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 -0.000193046 -0.000454558 0.000200194 2 8 -0.000252357 0.000056135 -0.000010535 3 6 -0.000199872 0.000140540 0.000048597 4 6 -0.000053286 -0.000155533 0.000054507 5 6 0.000120821 -0.000027701 0.000014544 6 6 0.000292769 0.001255318 -0.000338060 7 6 -0.000045117 0.000305402 -0.000583130 8 6 0.000556954 -0.000051210 0.000002963 9 1 0.000125548 0.000097716 -0.000559194 10 1 0.000207851 -0.000024674 -0.000317880 11 7 0.000098782 -0.002170875 -0.001980070 12 6 0.000948386 0.000881952 0.000830253 13 6 0.000014056 -0.000354579 0.000180048 14 6 0.000390708 0.000117266 -0.000229429 15 6 0.000042278 -0.000115908 -0.000238428 16 6 0.000488098 0.000031414 -0.000126832 17 6 -0.000468146 0.000031990 0.000339257 18 6 -0.000060377 0.000312139 0.000101899 19 1 -0.000527310 0.000106947 0.000372476 20 1 -0.000117089 0.000013374 0.000249798 21 1 0.000097892 -0.000022091 -0.000025810 22 1 0.000439839 -0.000116930 -0.000309901 23 1 0.000114390 -0.000131152 -0.000340975 24 1 -0.001926561 0.000512406 0.001357996 25 1 0.000104443 -0.000495249 0.001296765 26 1 -0.000431632 -0.000041730 0.000406516 27 1 -0.000070077 0.000133406 -0.000015999 28 1 0.000123143 0.000400509 -0.000060226 29 1 0.000178909 -0.000234325 -0.000319344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170875 RMS 0.000537043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410985 RMS 0.000469017 Search for a local minimum. Step number 3 out of a maximum of 148 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 1 2 3 DE= -1.96D-04 DEPred=-1.13D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6907D-01 Trust test= 1.73D+00 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00169 0.01321 0.01432 0.01775 0.01923 Eigenvalues --- 0.01960 0.01998 0.02013 0.02066 0.02080 Eigenvalues --- 0.02087 0.02094 0.02095 0.02103 0.02114 Eigenvalues --- 0.02121 0.02128 0.02129 0.02141 0.02151 Eigenvalues --- 0.02163 0.02173 0.02246 0.03247 0.10034 Eigenvalues --- 0.10707 0.15804 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16307 0.21880 Eigenvalues --- 0.22000 0.22002 0.22166 0.22949 0.23554 Eigenvalues --- 0.24237 0.24630 0.24999 0.25000 0.25034 Eigenvalues --- 0.26423 0.33684 0.33787 0.34252 0.34629 Eigenvalues --- 0.34827 0.34973 0.35089 0.35112 0.35163 Eigenvalues --- 0.35202 0.35271 0.35304 0.35993 0.40124 Eigenvalues --- 0.40880 0.41180 0.41666 0.41741 0.42547 Eigenvalues --- 0.44610 0.44780 0.45005 0.45204 0.45731 Eigenvalues --- 0.46004 0.46941 0.47600 0.52145 0.57941 Eigenvalues --- 1.11516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.37298080D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.18935 -0.81065 Iteration 1 RMS(Cart)= 0.19176293 RMS(Int)= 0.01808847 Iteration 2 RMS(Cart)= 0.09079209 RMS(Int)= 0.00196561 Iteration 3 RMS(Cart)= 0.00327699 RMS(Int)= 0.00004561 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00004558 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68066 0.00018 -0.00284 0.00037 -0.00247 2.67819 R2 2.06250 0.00007 -0.00034 0.00023 -0.00011 2.06239 R3 2.07381 0.00042 -0.00473 0.00130 -0.00343 2.07038 R4 2.07390 0.00041 -0.00322 0.00137 -0.00185 2.07206 R5 2.57772 0.00029 0.00093 0.00076 0.00170 2.57941 R6 2.65340 0.00083 -0.00917 0.00192 -0.00723 2.64617 R7 2.64347 0.00095 -0.00372 0.00248 -0.00123 2.64224 R8 2.61781 0.00034 0.00104 0.00100 0.00205 2.61986 R9 2.05032 0.00057 -0.00525 0.00178 -0.00347 2.04685 R10 2.66607 0.00045 -0.00735 0.00090 -0.00647 2.65960 R11 2.04888 0.00134 -0.01152 0.00429 -0.00723 2.04166 R12 2.64745 0.00082 -0.00516 0.00203 -0.00316 2.64430 R13 2.65465 -0.00033 -0.00148 -0.00101 -0.00249 2.65216 R14 2.63499 -0.00003 -0.00061 -0.00013 -0.00076 2.63423 R15 2.05093 0.00032 -0.00276 0.00103 -0.00173 2.04919 R16 2.04700 0.00057 -0.00513 0.00180 -0.00333 2.04367 R17 2.41922 0.00227 -0.01405 0.00329 -0.01076 2.40846 R18 2.77229 0.00036 -0.00125 0.00121 -0.00004 2.77225 R19 2.07267 0.00241 -0.02252 0.00810 -0.01443 2.05825 R20 2.65621 0.00094 -0.00688 0.00236 -0.00451 2.65171 R21 2.65198 0.00045 -0.00431 0.00106 -0.00325 2.64873 R22 2.62678 0.00017 -0.00078 0.00040 -0.00037 2.62641 R23 2.04973 0.00035 -0.00274 0.00114 -0.00160 2.04813 R24 2.64479 0.00050 -0.00336 0.00123 -0.00213 2.64265 R25 2.05252 0.00055 -0.00519 0.00172 -0.00347 2.04906 R26 2.63557 0.00106 -0.00673 0.00262 -0.00411 2.63146 R27 2.05355 0.00007 -0.00064 0.00023 -0.00041 2.05314 R28 2.63433 0.00020 -0.00113 0.00051 -0.00063 2.63370 R29 2.05292 0.00024 -0.00235 0.00076 -0.00159 2.05133 R30 2.05448 0.00065 -0.00610 0.00206 -0.00404 2.05044 A1 1.84884 -0.00002 0.00083 -0.00019 0.00063 1.84946 A2 1.94821 -0.00018 0.00366 -0.00149 0.00216 1.95037 A3 1.94553 0.00031 -0.00365 0.00264 -0.00102 1.94451 A4 1.90853 -0.00010 0.00498 -0.00111 0.00386 1.91239 A5 1.90676 0.00001 -0.00558 0.00020 -0.00539 1.90137 A6 1.90481 -0.00003 -0.00022 -0.00009 -0.00030 1.90450 A7 2.06314 0.00002 -0.00002 0.00007 0.00006 2.06320 A8 2.01862 -0.00005 0.00211 -0.00020 0.00190 2.02052 A9 2.18056 -0.00021 0.00011 -0.00121 -0.00111 2.17945 A10 2.08397 0.00026 -0.00226 0.00137 -0.00091 2.08305 A11 2.10409 -0.00018 0.00023 -0.00083 -0.00065 2.10345 A12 2.06421 0.00027 -0.00270 0.00169 -0.00106 2.06315 A13 2.11483 -0.00009 0.00237 -0.00088 0.00144 2.11627 A14 2.11006 -0.00028 0.00135 -0.00149 -0.00020 2.10986 A15 2.07194 0.00031 0.00752 0.00249 0.01000 2.08193 A16 2.10098 -0.00003 -0.00892 -0.00121 -0.01015 2.09083 A17 2.05487 0.00060 -0.00021 0.00307 0.00272 2.05759 A18 2.19831 -0.00158 -0.01036 -0.00887 -0.01925 2.17906 A19 2.02984 0.00098 0.01049 0.00562 0.01607 2.04591 A20 2.12747 -0.00033 -0.00269 -0.00210 -0.00492 2.12255 A21 2.05529 0.00036 0.00138 0.00263 0.00400 2.05929 A22 2.10035 -0.00003 0.00121 -0.00052 0.00068 2.10103 A23 2.08558 -0.00007 0.00315 -0.00015 0.00292 2.08849 A24 2.11328 0.00013 -0.00265 0.00078 -0.00187 2.11142 A25 2.08429 -0.00006 -0.00056 -0.00064 -0.00121 2.08308 A26 2.13482 -0.00172 -0.00836 -0.00931 -0.01767 2.11716 A27 2.13668 -0.00025 0.01096 -0.00084 0.01008 2.14676 A28 2.14058 0.00005 -0.01620 -0.00083 -0.01707 2.12351 A29 2.00584 0.00020 0.00519 0.00161 0.00676 2.01260 A30 2.12183 -0.00003 -0.00107 -0.00024 -0.00136 2.12046 A31 2.08573 -0.00025 0.00261 -0.00114 0.00141 2.08714 A32 2.07562 0.00028 -0.00152 0.00140 -0.00016 2.07546 A33 2.09933 0.00001 -0.00038 0.00002 -0.00037 2.09896 A34 2.06578 0.00014 -0.00140 0.00107 -0.00034 2.06544 A35 2.11808 -0.00015 0.00178 -0.00109 0.00068 2.11875 A36 2.10061 -0.00023 0.00171 -0.00124 0.00047 2.10108 A37 2.09065 0.00007 -0.00018 0.00030 0.00010 2.09076 A38 2.09192 0.00016 -0.00153 0.00094 -0.00060 2.09132 A39 2.09122 0.00019 -0.00145 0.00111 -0.00035 2.09086 A40 2.09625 -0.00017 0.00174 -0.00111 0.00064 2.09689 A41 2.09572 -0.00002 -0.00029 -0.00000 -0.00029 2.09543 A42 2.09258 0.00002 -0.00064 0.00014 -0.00052 2.09206 A43 2.09686 0.00011 -0.00139 0.00083 -0.00055 2.09630 A44 2.09375 -0.00013 0.00203 -0.00097 0.00107 2.09482 A45 2.10701 -0.00027 0.00231 -0.00142 0.00087 2.10788 A46 2.08243 0.00019 -0.00198 0.00109 -0.00090 2.08153 A47 2.09374 0.00008 -0.00032 0.00034 0.00001 2.09374 D1 3.13396 0.00018 0.00001 0.00567 0.00568 3.13964 D2 -1.07341 -0.00005 0.00849 0.00341 0.01191 -1.06151 D3 1.06173 0.00001 0.00821 0.00413 0.01233 1.07407 D4 -3.12795 0.00006 -0.01382 0.00280 -0.01102 -3.13896 D5 0.00412 -0.00001 -0.01962 -0.00188 -0.02150 -0.01738 D6 -3.13905 -0.00002 0.00194 -0.00106 0.00092 -3.13813 D7 0.01340 -0.00000 0.01577 0.00105 0.01680 0.03019 D8 0.01151 0.00004 0.00738 0.00336 0.01079 0.02230 D9 -3.11923 0.00006 0.02122 0.00548 0.02667 -3.09256 D10 -3.13323 0.00004 0.00766 0.00317 0.01085 -3.12238 D11 -0.00061 0.00003 -0.00316 0.00181 -0.00136 -0.00198 D12 -0.00150 -0.00002 0.00168 -0.00168 0.00003 -0.00146 D13 3.13112 -0.00003 -0.00914 -0.00304 -0.01218 3.11894 D14 -0.00113 -0.00001 -0.00061 -0.00044 -0.00112 -0.00224 D15 -3.12070 0.00016 0.00283 0.01028 0.01307 -3.10763 D16 3.12929 -0.00003 -0.01485 -0.00260 -0.01750 3.11179 D17 0.00971 0.00015 -0.01142 0.00812 -0.00331 0.00641 D18 -0.01873 -0.00004 -0.01486 -0.00407 -0.01899 -0.03773 D19 -3.13976 0.00011 -0.00782 0.00752 -0.00053 -3.14029 D20 3.10047 -0.00022 -0.01815 -0.01492 -0.03300 3.06748 D21 -0.02055 -0.00006 -0.01110 -0.00333 -0.01454 -0.03509 D22 0.02913 0.00007 0.02425 0.00579 0.03006 0.05918 D23 -3.12564 0.00009 0.00989 0.00631 0.01625 -3.10939 D24 -3.13104 -0.00011 0.01767 -0.00484 0.01261 -3.11843 D25 -0.00262 -0.00008 0.00331 -0.00432 -0.00119 -0.00381 D26 -0.31302 -0.00099 -0.22892 -0.09014 -0.31904 -0.63206 D27 2.84888 -0.00083 -0.22186 -0.07867 -0.30056 2.54832 D28 -0.01931 -0.00003 -0.01793 -0.00293 -0.02090 -0.04021 D29 3.13111 -0.00001 -0.00729 -0.00161 -0.00888 3.12223 D30 3.13579 -0.00006 -0.00321 -0.00349 -0.00679 3.12900 D31 0.00303 -0.00005 0.00743 -0.00217 0.00523 0.00825 D32 3.10417 0.00006 -0.03911 0.00055 -0.03865 3.06552 D33 -0.05203 -0.00001 -0.04827 -0.00411 -0.05229 -0.10432 D34 -0.01689 -0.00000 -0.10455 -0.00694 -0.11154 -0.12843 D35 3.12941 -0.00009 -0.08753 -0.01204 -0.09962 3.02979 D36 3.13827 0.00006 -0.09596 -0.00259 -0.09851 3.03976 D37 0.00138 -0.00003 -0.07894 -0.00770 -0.08659 -0.08520 D38 -3.14006 -0.00004 0.00815 -0.00249 0.00565 -3.13442 D39 0.00380 -0.00007 0.01576 -0.00417 0.01157 0.01537 D40 -0.00315 0.00004 -0.00879 0.00257 -0.00620 -0.00935 D41 3.14071 0.00001 -0.00118 0.00090 -0.00027 3.14044 D42 3.13987 0.00002 -0.00338 0.00144 -0.00195 3.13792 D43 -0.00394 0.00007 -0.01227 0.00413 -0.00815 -0.01208 D44 0.00285 -0.00006 0.01319 -0.00352 0.00967 0.01252 D45 -3.14095 -0.00001 0.00430 -0.00083 0.00347 -3.13748 D46 0.00257 -0.00002 0.00329 -0.00131 0.00198 0.00455 D47 -3.14052 -0.00002 -0.00283 -0.00148 -0.00432 3.13834 D48 -3.14136 0.00001 -0.00455 0.00042 -0.00413 3.13770 D49 -0.00127 0.00002 -0.01066 0.00024 -0.01043 -0.01170 D50 -0.00164 0.00002 -0.00199 0.00092 -0.00108 -0.00272 D51 3.14062 -0.00001 -0.00156 -0.00061 -0.00218 3.13844 D52 3.14146 0.00002 0.00413 0.00110 0.00522 -3.13650 D53 0.00053 -0.00001 0.00456 -0.00043 0.00412 0.00465 D54 0.00133 -0.00004 0.00633 -0.00184 0.00448 0.00580 D55 -3.14034 -0.00003 0.00526 -0.00123 0.00402 -3.13631 D56 -3.14094 -0.00001 0.00590 -0.00031 0.00558 -3.13535 D57 0.00059 -0.00000 0.00483 0.00030 0.00513 0.00571 D58 -0.00196 0.00006 -0.01204 0.00318 -0.00887 -0.01083 D59 -3.14133 0.00001 -0.00309 0.00047 -0.00263 3.13923 D60 3.13970 0.00005 -0.01097 0.00257 -0.00841 3.13129 D61 0.00033 -0.00000 -0.00203 -0.00014 -0.00217 -0.00184 Item Value Threshold Converged? Maximum Force 0.002411 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 1.012115 0.001800 NO RMS Displacement 0.277819 0.001200 NO Predicted change in Energy=-3.343612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074279 0.226362 0.108017 2 8 0 0.003546 -0.169191 1.466710 3 6 0 1.223793 -0.142142 2.077773 4 6 0 1.242307 -0.546032 3.418427 5 6 0 2.428872 -0.552634 4.135395 6 6 0 3.638502 -0.157623 3.534113 7 6 0 3.611702 0.196398 2.180600 8 6 0 2.420334 0.230329 1.457647 9 1 0 2.439562 0.526605 0.417735 10 1 0 4.548040 0.471627 1.707934 11 7 0 4.884584 -0.133685 4.179419 12 6 0 4.988670 0.194757 5.406465 13 6 0 6.256618 0.143467 6.142532 14 6 0 7.410933 -0.418305 5.575960 15 6 0 8.596708 -0.461195 6.299662 16 6 0 8.650328 0.049497 7.600405 17 6 0 7.509753 0.607104 8.172461 18 6 0 6.319209 0.647265 7.449010 19 1 0 5.428971 1.079403 7.894047 20 1 0 7.546935 1.009445 9.179975 21 1 0 9.578597 0.011304 8.163690 22 1 0 9.483353 -0.899771 5.855535 23 1 0 7.351780 -0.806022 4.565590 24 1 0 4.134643 0.560525 5.974937 25 1 0 2.425879 -0.898009 5.159097 26 1 0 0.312830 -0.874734 3.867017 27 1 0 -1.123999 0.127508 -0.173776 28 1 0 0.247022 1.264441 -0.031613 29 1 0 0.529526 -0.425936 -0.534017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417239 0.000000 3 C 2.387620 1.364966 0.000000 4 C 3.645381 2.342165 1.400294 0.000000 5 C 4.805453 3.626447 2.419613 1.386371 0.000000 6 C 5.066589 4.181769 2.819926 2.430226 1.407401 7 C 4.228825 3.696225 2.413978 2.774428 2.404445 8 C 2.836302 2.449604 1.398213 2.415604 2.789881 9 H 2.550582 2.742016 2.163572 3.404133 3.871158 10 H 4.897523 4.595787 3.400605 3.858664 3.381205 11 N 6.426218 5.584316 4.221182 3.743705 2.491581 12 C 7.328574 6.364400 5.036664 4.305380 2.954112 13 C 8.746571 7.814216 6.475582 5.747998 4.377761 14 C 9.292061 8.474513 7.112965 6.536300 5.187890 15 C 10.676855 9.863322 8.502118 7.899110 6.537172 16 C 11.501562 10.603625 9.256868 8.527742 7.146703 17 C 11.076902 10.095190 8.787484 7.950563 6.592287 18 C 9.743922 8.737397 7.445576 6.591244 5.249240 19 H 9.572655 8.503228 7.280435 6.340456 5.078544 20 H 11.874197 10.852943 9.578599 8.681203 7.354077 21 H 12.574504 11.686048 10.337537 9.608428 8.225798 22 H 11.209392 10.471975 9.114044 8.601132 7.269462 23 H 8.722507 8.000322 6.646968 6.221675 4.948161 24 H 7.228240 6.158130 4.914741 4.015697 2.744575 25 H 5.747036 4.475779 3.392772 2.134166 1.080398 26 H 3.936032 2.520897 2.137274 1.083146 2.157176 27 H 1.091371 2.012606 3.264095 4.353961 5.626228 28 H 1.095600 2.087954 2.716997 4.021341 5.042439 29 H 1.096486 2.084582 2.717351 4.017996 5.042517 6 7 8 9 10 6 C 0.000000 7 C 1.399302 0.000000 8 C 2.438473 1.393977 0.000000 9 H 3.408436 2.142578 1.081465 0.000000 10 H 2.134981 1.084386 2.155923 2.472512 0.000000 11 N 1.403465 2.392584 3.689591 4.534797 2.566690 12 C 2.335129 3.507456 4.710709 5.612085 3.734962 13 C 3.707970 4.763957 6.055805 6.891300 4.763674 14 C 4.297479 5.132298 6.502869 7.225972 4.893849 15 C 5.685440 6.499953 7.878510 8.572238 6.192401 16 C 6.457246 7.401595 8.750943 9.507470 7.192229 17 C 6.089800 7.160019 8.434031 9.265478 7.111976 18 C 4.812531 5.940539 7.160411 8.031503 6.010643 19 H 4.872888 6.060168 7.155423 8.070774 6.278011 20 H 6.965175 8.070833 9.301796 10.153583 8.069325 21 H 7.533011 8.451950 9.811204 10.546619 8.197267 22 H 6.332619 7.013060 8.396713 9.012169 6.590951 23 H 3.908043 4.547659 5.920515 6.565857 4.202325 24 H 2.592203 3.847473 4.842912 5.810073 4.287903 25 H 2.158518 3.387528 3.869614 4.950781 4.276680 26 H 3.418358 3.856667 3.386414 4.287690 4.940783 27 H 6.042446 5.289111 3.903128 3.634299 5.985923 28 H 5.122383 4.166015 2.830295 2.356597 4.706734 29 H 5.127125 4.154066 2.823573 2.336966 4.688329 11 12 13 14 15 11 N 0.000000 12 C 1.274500 0.000000 13 C 2.411038 1.467010 0.000000 14 C 2.900650 2.504383 1.403223 0.000000 15 C 4.287489 3.774390 2.422050 1.389837 0.000000 16 C 5.090926 4.271091 2.804295 2.419363 1.398432 17 C 4.835769 3.765186 2.430209 2.793393 2.414562 18 C 3.654895 2.479332 1.401647 2.415702 2.781490 19 H 3.945429 2.676664 2.151460 3.397768 3.866531 20 H 5.779310 4.631179 3.411876 3.878904 3.400149 21 H 6.158669 5.357554 3.890770 3.402893 2.159158 22 H 4.954283 4.647777 3.403311 2.145902 1.084314 23 H 2.586159 2.700541 2.141882 1.083823 2.162350 24 H 2.065969 1.089177 2.169056 3.442581 4.589050 25 H 2.754849 2.797002 4.089789 5.025400 6.290535 26 H 4.641948 5.037577 6.445411 7.315181 8.643577 27 H 7.424392 8.276976 9.714397 10.305456 11.693764 28 H 6.418297 7.293843 8.688608 9.251926 10.619799 29 H 6.424051 7.453761 8.814767 9.202480 10.572599 16 17 18 19 20 16 C 0.000000 17 C 1.392510 0.000000 18 C 2.411299 1.393697 0.000000 19 H 3.394712 2.151797 1.085046 0.000000 20 H 2.152677 1.085517 2.152842 2.478765 0.000000 21 H 1.086477 2.152945 3.396885 4.293360 2.481284 22 H 2.153976 3.396162 3.865784 4.950825 4.294965 23 H 3.410021 3.877035 3.390038 4.281431 4.962516 24 H 4.826458 4.027734 2.636805 2.372236 4.702928 25 H 6.752889 6.098483 4.773844 4.517596 6.784619 26 H 9.181844 8.516360 7.157076 6.797832 9.171146 27 H 12.489253 12.017959 10.666693 10.437303 12.784974 28 H 11.416626 10.976620 9.654641 9.471164 11.756153 29 H 11.504012 11.206851 9.919723 9.864223 12.069217 21 22 23 24 25 21 H 0.000000 22 H 2.483286 0.000000 23 H 4.309648 2.493261 0.000000 24 H 5.893125 5.545756 3.768777 0.000000 25 H 7.811261 7.091753 4.962380 2.390144 0.000000 26 H 10.251873 9.383673 7.073863 4.594513 2.476891 27 H 13.567329 12.244337 9.755608 8.102314 6.487901 28 H 12.482454 11.164772 8.711985 7.189419 6.030513 29 H 12.558941 11.010083 8.526055 7.505762 6.019183 26 27 28 29 26 H 0.000000 27 H 4.404200 0.000000 28 H 4.447440 1.786763 0.000000 29 H 4.429163 1.780510 1.785944 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.933961 -0.424330 0.357540 2 8 0 5.014575 0.546973 -0.111360 3 6 0 3.684552 0.241015 -0.087663 4 6 0 2.822497 1.235737 -0.565376 5 6 0 1.451482 1.030638 -0.582048 6 6 0 0.896248 -0.178581 -0.123480 7 6 0 1.773691 -1.180864 0.304969 8 6 0 3.151778 -0.975686 0.349132 9 1 0 3.794849 -1.769670 0.703554 10 1 0 1.349004 -2.124252 0.629858 11 7 0 -0.475451 -0.474859 -0.104150 12 6 0 -1.342899 0.421447 0.157613 13 6 0 -2.788066 0.176543 0.097329 14 6 0 -3.307308 -1.027480 -0.402423 15 6 0 -4.681418 -1.229051 -0.455710 16 6 0 -5.559896 -0.233152 -0.017446 17 6 0 -5.054667 0.966087 0.478189 18 6 0 -3.676999 1.170726 0.528618 19 1 0 -3.281678 2.105445 0.912473 20 1 0 -5.731867 1.740651 0.824306 21 1 0 -6.633451 -0.393725 -0.063589 22 1 0 -5.074447 -2.161163 -0.846134 23 1 0 -2.611597 -1.789378 -0.734340 24 1 0 -1.053062 1.424042 0.469230 25 1 0 0.807026 1.798911 -0.984157 26 1 0 3.258105 2.153080 -0.942115 27 1 0 6.923930 0.021839 0.248058 28 1 0 5.758576 -0.674771 1.409613 29 1 0 5.888433 -1.341072 -0.242287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5398053 0.1727562 0.1650794 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 935.6091393143 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 0.006355 -0.000420 0.000796 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274018221 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605841 -0.002041563 0.000036535 2 8 -0.000889786 0.000346748 0.000376467 3 6 -0.000616061 -0.000026806 -0.000506529 4 6 0.000179830 -0.001150565 0.000043604 5 6 0.000291862 0.001277469 -0.000126087 6 6 0.001011346 0.002207003 -0.001223888 7 6 -0.000568910 0.001113910 -0.001563366 8 6 0.001695203 -0.000365239 0.000024706 9 1 0.000225428 0.000706581 -0.001746377 10 1 0.000649352 0.000321616 -0.000940231 11 7 0.001091429 -0.006173687 -0.007531161 12 6 0.003182600 0.001760352 0.003771033 13 6 -0.000066275 -0.000814858 0.000365391 14 6 0.001388603 0.000669012 -0.000991815 15 6 -0.000182338 -0.000606742 -0.000354892 16 6 0.001656793 -0.000297878 -0.000327605 17 6 -0.001525080 0.000570700 0.000821745 18 6 0.000136124 0.000629672 0.000398320 19 1 -0.001710889 0.000793085 0.001026849 20 1 -0.000319241 0.000181602 0.000814928 21 1 0.000297158 -0.000055395 -0.000038783 22 1 0.001465982 -0.000617593 -0.000892850 23 1 0.000255357 -0.000745406 -0.000909556 24 1 -0.006616945 0.001774650 0.004635650 25 1 0.000281997 -0.001087999 0.004314216 26 1 -0.001452665 -0.000100159 0.001398310 27 1 -0.000294369 0.000577152 0.000133713 28 1 0.000210303 0.001611628 -0.000084035 29 1 0.000829033 -0.000457291 -0.000924292 ------------------------------------------------------------------- Cartesian Forces: Max 0.007531161 RMS 0.001765658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008677184 RMS 0.001524964 Search for a local minimum. Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.88D-04 DEPred=-3.34D-04 R=-8.62D-01 Trust test=-8.62D-01 RLast= 4.95D-01 DXMaxT set to 2.35D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01355 0.01433 0.01766 0.01924 Eigenvalues --- 0.02000 0.02011 0.02022 0.02073 0.02080 Eigenvalues --- 0.02091 0.02094 0.02096 0.02111 0.02116 Eigenvalues --- 0.02122 0.02128 0.02129 0.02142 0.02157 Eigenvalues --- 0.02171 0.02183 0.02207 0.03439 0.10026 Eigenvalues --- 0.10672 0.15813 0.15993 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.16276 0.21868 Eigenvalues --- 0.21999 0.22000 0.22132 0.22953 0.23542 Eigenvalues --- 0.24155 0.24732 0.24995 0.25000 0.25020 Eigenvalues --- 0.27853 0.33690 0.33796 0.34328 0.34629 Eigenvalues --- 0.34829 0.34979 0.35098 0.35112 0.35163 Eigenvalues --- 0.35206 0.35280 0.35310 0.35988 0.39820 Eigenvalues --- 0.40969 0.41205 0.41591 0.41724 0.42534 Eigenvalues --- 0.44592 0.44770 0.45002 0.45657 0.45696 Eigenvalues --- 0.46061 0.46928 0.47554 0.51713 0.52985 Eigenvalues --- 0.81439 RFO step: Lambda=-2.25020199D-04 EMin= 6.45207523D-03 Quartic linear search produced a step of -0.60312. Iteration 1 RMS(Cart)= 0.12670386 RMS(Int)= 0.00405684 Iteration 2 RMS(Cart)= 0.01046095 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00005482 RMS(Int)= 0.00001959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67819 0.00071 0.00149 0.00018 0.00167 2.67987 R2 2.06239 0.00020 0.00006 0.00020 0.00026 2.06265 R3 2.07038 0.00160 0.00207 0.00113 0.00319 2.07358 R4 2.07206 0.00127 0.00111 0.00117 0.00228 2.07434 R5 2.57941 0.00088 -0.00102 0.00091 -0.00012 2.57930 R6 2.64617 0.00279 0.00436 0.00118 0.00554 2.65171 R7 2.64224 0.00271 0.00074 0.00207 0.00281 2.64505 R8 2.61986 0.00115 -0.00124 0.00127 0.00003 2.61989 R9 2.04685 0.00186 0.00209 0.00146 0.00355 2.05040 R10 2.65960 0.00135 0.00390 0.00029 0.00419 2.66379 R11 2.04166 0.00443 0.00436 0.00351 0.00787 2.04953 R12 2.64430 0.00269 0.00190 0.00185 0.00375 2.64805 R13 2.65216 -0.00053 0.00150 -0.00032 0.00119 2.65335 R14 2.63423 0.00009 0.00046 -0.00010 0.00036 2.63459 R15 2.04919 0.00105 0.00104 0.00089 0.00193 2.05113 R16 2.04367 0.00188 0.00201 0.00152 0.00353 2.04720 R17 2.40846 0.00868 0.00649 0.00274 0.00923 2.41769 R18 2.77225 0.00117 0.00003 0.00125 0.00128 2.77352 R19 2.05825 0.00820 0.00870 0.00665 0.01535 2.07359 R20 2.65171 0.00284 0.00272 0.00184 0.00456 2.65627 R21 2.64873 0.00162 0.00196 0.00081 0.00277 2.65150 R22 2.62641 0.00060 0.00022 0.00039 0.00061 2.62702 R23 2.04813 0.00110 0.00097 0.00098 0.00195 2.05008 R24 2.64265 0.00148 0.00129 0.00093 0.00222 2.64487 R25 2.04906 0.00181 0.00209 0.00142 0.00351 2.05257 R26 2.63146 0.00326 0.00248 0.00223 0.00471 2.63617 R27 2.05314 0.00024 0.00025 0.00018 0.00042 2.05357 R28 2.63370 0.00062 0.00038 0.00039 0.00077 2.63448 R29 2.05133 0.00081 0.00096 0.00062 0.00158 2.05291 R30 2.05044 0.00214 0.00244 0.00170 0.00414 2.05458 A1 1.84946 -0.00007 -0.00038 -0.00017 -0.00054 1.84892 A2 1.95037 -0.00041 -0.00131 -0.00124 -0.00255 1.94783 A3 1.94451 0.00067 0.00062 0.00237 0.00298 1.94749 A4 1.91239 -0.00046 -0.00233 -0.00096 -0.00329 1.90910 A5 1.90137 0.00035 0.00325 0.00016 0.00342 1.90479 A6 1.90450 -0.00007 0.00018 -0.00018 0.00000 1.90451 A7 2.06320 -0.00002 -0.00003 -0.00026 -0.00029 2.06291 A8 2.02052 -0.00017 -0.00114 0.00015 -0.00099 2.01953 A9 2.17945 -0.00042 0.00067 -0.00118 -0.00050 2.17894 A10 2.08305 0.00059 0.00055 0.00100 0.00156 2.08461 A11 2.10345 -0.00038 0.00039 -0.00064 -0.00024 2.10320 A12 2.06315 0.00073 0.00064 0.00146 0.00210 2.06525 A13 2.11627 -0.00035 -0.00087 -0.00080 -0.00166 2.11461 A14 2.10986 -0.00076 0.00012 -0.00129 -0.00115 2.10871 A15 2.08193 0.00073 -0.00603 0.00296 -0.00306 2.07888 A16 2.09083 0.00003 0.00612 -0.00180 0.00434 2.09517 A17 2.05759 0.00152 -0.00164 0.00278 0.00117 2.05876 A18 2.17906 -0.00454 0.01161 -0.00992 0.00171 2.18077 A19 2.04591 0.00302 -0.00969 0.00693 -0.00274 2.04317 A20 2.12255 -0.00074 0.00297 -0.00206 0.00092 2.12347 A21 2.05929 0.00093 -0.00241 0.00283 0.00041 2.05970 A22 2.10103 -0.00018 -0.00041 -0.00070 -0.00112 2.09990 A23 2.08849 -0.00021 -0.00176 0.00018 -0.00156 2.08693 A24 2.11142 0.00033 0.00113 0.00044 0.00157 2.11298 A25 2.08308 -0.00012 0.00073 -0.00062 0.00010 2.08319 A26 2.11716 -0.00498 0.01065 -0.00900 0.00166 2.11881 A27 2.14676 -0.00133 -0.00608 -0.00055 -0.00667 2.14008 A28 2.12351 0.00077 0.01029 -0.00122 0.00904 2.13255 A29 2.01260 0.00058 -0.00408 0.00204 -0.00207 2.01053 A30 2.12046 -0.00011 0.00082 -0.00050 0.00031 2.12078 A31 2.08714 -0.00062 -0.00085 -0.00078 -0.00164 2.08550 A32 2.07546 0.00074 0.00010 0.00134 0.00143 2.07689 A33 2.09896 0.00001 0.00022 -0.00002 0.00020 2.09916 A34 2.06544 0.00041 0.00020 0.00106 0.00126 2.06670 A35 2.11875 -0.00041 -0.00041 -0.00103 -0.00144 2.11732 A36 2.10108 -0.00057 -0.00028 -0.00112 -0.00140 2.09968 A37 2.09076 0.00017 -0.00006 0.00029 0.00023 2.09098 A38 2.09132 0.00040 0.00036 0.00083 0.00119 2.09251 A39 2.09086 0.00051 0.00021 0.00102 0.00123 2.09209 A40 2.09689 -0.00045 -0.00039 -0.00099 -0.00137 2.09551 A41 2.09543 -0.00006 0.00017 -0.00003 0.00014 2.09558 A42 2.09206 0.00007 0.00031 0.00010 0.00042 2.09248 A43 2.09630 0.00027 0.00033 0.00070 0.00103 2.09734 A44 2.09482 -0.00035 -0.00065 -0.00080 -0.00145 2.09337 A45 2.10788 -0.00076 -0.00052 -0.00129 -0.00182 2.10606 A46 2.08153 0.00052 0.00054 0.00095 0.00149 2.08302 A47 2.09374 0.00024 -0.00000 0.00036 0.00035 2.09410 D1 3.13964 0.00059 -0.00342 0.00573 0.00231 -3.14124 D2 -1.06151 -0.00024 -0.00718 0.00378 -0.00340 -1.06491 D3 1.07407 -0.00015 -0.00744 0.00436 -0.00308 1.07099 D4 -3.13896 0.00009 0.00664 0.00014 0.00679 -3.13217 D5 -0.01738 0.00026 0.01297 -0.00178 0.01119 -0.00620 D6 -3.13813 0.00008 -0.00055 -0.00010 -0.00066 -3.13880 D7 0.03019 -0.00024 -0.01013 -0.00092 -0.01105 0.01915 D8 0.02230 -0.00006 -0.00651 0.00174 -0.00479 0.01751 D9 -3.09256 -0.00038 -0.01608 0.00091 -0.01517 -3.10773 D10 -3.12238 -0.00014 -0.00654 0.00127 -0.00530 -3.12767 D11 -0.00198 0.00001 0.00082 0.00100 0.00183 -0.00015 D12 -0.00146 0.00002 -0.00002 -0.00073 -0.00077 -0.00224 D13 3.11894 0.00017 0.00735 -0.00100 0.00635 3.12529 D14 -0.00224 -0.00013 0.00067 -0.00173 -0.00102 -0.00326 D15 -3.10763 -0.00012 -0.00788 0.00234 -0.00553 -3.11316 D16 3.11179 0.00021 0.01055 -0.00084 0.00973 3.12152 D17 0.00641 0.00022 0.00200 0.00323 0.00521 0.01162 D18 -0.03773 0.00035 0.01146 0.00063 0.01211 -0.02562 D19 -3.14029 0.00025 0.00032 0.00712 0.00755 -3.13274 D20 3.06748 0.00036 0.01990 -0.00336 0.01650 3.08398 D21 -0.03509 0.00025 0.00877 0.00313 0.01195 -0.02314 D22 0.05918 -0.00041 -0.01813 0.00034 -0.01781 0.04137 D23 -3.10939 -0.00009 -0.00980 0.00302 -0.00681 -3.11620 D24 -3.11843 -0.00048 -0.00761 -0.00602 -0.01353 -3.13196 D25 -0.00381 -0.00016 0.00072 -0.00334 -0.00253 -0.00634 D26 -0.63206 0.00142 0.19242 -0.05118 0.14122 -0.49084 D27 2.54832 0.00134 0.18127 -0.04465 0.13663 2.68495 D28 -0.04021 0.00028 0.01260 -0.00022 0.01239 -0.02781 D29 3.12223 0.00012 0.00536 0.00003 0.00538 3.12760 D30 3.12900 -0.00007 0.00410 -0.00302 0.00112 3.13012 D31 0.00825 -0.00023 -0.00315 -0.00277 -0.00590 0.00236 D32 3.06552 0.00174 0.02331 0.00680 0.03011 3.09563 D33 -0.10432 0.00230 0.03154 0.01903 0.05057 -0.05375 D34 -0.12843 0.00092 0.06727 -0.00627 0.06099 -0.06744 D35 3.02979 0.00063 0.06008 -0.00988 0.05020 3.07999 D36 3.03976 0.00039 0.05941 -0.01774 0.04168 3.08144 D37 -0.08520 0.00010 0.05222 -0.02135 0.03088 -0.05432 D38 -3.13442 -0.00013 -0.00340 -0.00151 -0.00491 -3.13933 D39 0.01537 -0.00027 -0.00698 -0.00273 -0.00971 0.00565 D40 -0.00935 0.00015 0.00374 0.00206 0.00580 -0.00354 D41 3.14044 0.00001 0.00016 0.00084 0.00100 3.14144 D42 3.13792 0.00006 0.00118 0.00099 0.00217 3.14009 D43 -0.01208 0.00024 0.00491 0.00322 0.00814 -0.00395 D44 0.01252 -0.00022 -0.00583 -0.00251 -0.00834 0.00418 D45 -3.13748 -0.00003 -0.00210 -0.00028 -0.00238 -3.13986 D46 0.00455 -0.00008 -0.00120 -0.00129 -0.00248 0.00208 D47 3.13834 0.00001 0.00260 -0.00140 0.00121 3.13955 D48 3.13770 0.00007 0.00249 -0.00001 0.00248 3.14017 D49 -0.01170 0.00016 0.00629 -0.00012 0.00617 -0.00553 D50 -0.00272 0.00006 0.00065 0.00089 0.00154 -0.00118 D51 3.13844 0.00001 0.00132 -0.00044 0.00087 3.13931 D52 -3.13650 -0.00002 -0.00315 0.00100 -0.00215 -3.13866 D53 0.00465 -0.00008 -0.00248 -0.00033 -0.00282 0.00184 D54 0.00580 -0.00013 -0.00270 -0.00130 -0.00401 0.00180 D55 -3.13631 -0.00011 -0.00243 -0.00101 -0.00344 -3.13975 D56 -3.13535 -0.00007 -0.00337 0.00003 -0.00334 -3.13869 D57 0.00571 -0.00006 -0.00309 0.00032 -0.00277 0.00294 D58 -0.01083 0.00021 0.00535 0.00215 0.00749 -0.00334 D59 3.13923 0.00003 0.00158 -0.00009 0.00149 3.14072 D60 3.13129 0.00020 0.00507 0.00186 0.00693 3.13821 D61 -0.00184 0.00001 0.00131 -0.00039 0.00092 -0.00092 Item Value Threshold Converged? Maximum Force 0.008677 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.492931 0.001800 NO RMS Displacement 0.134108 0.001200 NO Predicted change in Energy=-3.208399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051991 0.161219 0.070589 2 8 0 -0.001796 -0.111331 1.461371 3 6 0 1.215814 -0.096311 2.077949 4 6 0 1.206340 -0.384364 3.451256 5 6 0 2.387759 -0.392926 4.176683 6 6 0 3.620900 -0.117205 3.551892 7 6 0 3.617271 0.133734 2.173261 8 6 0 2.433257 0.162829 1.437758 9 1 0 2.472722 0.373347 0.375810 10 1 0 4.569123 0.322368 1.686941 11 7 0 4.867049 -0.112361 4.198858 12 6 0 4.970546 0.162605 5.444052 13 6 0 6.251228 0.120629 6.159728 14 6 0 7.432425 -0.304988 5.527715 15 6 0 8.631118 -0.337148 6.231022 16 6 0 8.672019 0.051497 7.574964 17 6 0 7.505079 0.474482 8.211650 18 6 0 6.302142 0.506524 7.507771 19 1 0 5.391595 0.835152 8.002732 20 1 0 7.531561 0.778849 9.254155 21 1 0 9.610765 0.022818 8.121640 22 1 0 9.538954 -0.669161 5.735672 23 1 0 7.382195 -0.601330 4.485331 24 1 0 4.104997 0.454437 6.052100 25 1 0 2.357605 -0.644599 5.231210 26 1 0 0.256414 -0.613886 3.922679 27 1 0 -1.105085 0.097926 -0.209370 28 1 0 0.325899 1.165675 -0.158127 29 1 0 0.518813 -0.577719 -0.506543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418124 0.000000 3 C 2.388125 1.364905 0.000000 4 C 3.648283 2.343882 1.403224 0.000000 5 C 4.808270 3.627973 2.422007 1.386387 0.000000 6 C 5.068246 4.182612 2.820884 2.431379 1.409618 7 C 4.229121 3.696551 2.414333 2.777461 2.408894 8 C 2.836479 2.450552 1.399703 2.420521 2.795111 9 H 2.551927 2.745286 2.167412 3.411190 3.878276 10 H 4.898291 4.596986 3.401892 3.862718 3.386563 11 N 6.427628 5.585650 4.222562 3.746156 2.495213 12 C 7.355269 6.376596 5.049327 4.294143 2.930125 13 C 8.764122 7.824875 6.485629 5.748194 4.372940 14 C 9.274376 8.475866 7.112713 6.563697 5.223187 15 C 10.658128 9.865484 8.502515 7.928219 6.572896 16 C 11.508085 10.613086 9.264665 8.539983 7.158055 17 C 11.112349 10.112497 8.803576 7.941856 6.574216 18 C 9.788049 8.756730 7.464390 6.573902 5.218003 19 H 9.643946 8.530762 7.308066 6.302342 5.016957 20 H 11.926005 10.875264 9.599610 8.662282 7.322055 21 H 12.578053 11.695234 10.344835 9.623546 8.240592 22 H 11.170001 10.469324 9.109433 8.644775 7.324367 23 H 8.679778 7.994233 6.638885 6.265587 5.008302 24 H 7.290061 6.185518 4.944146 3.983740 2.680321 25 H 5.752173 4.479155 3.398141 2.135736 1.084563 26 H 3.941382 2.525326 2.142746 1.085025 2.157770 27 H 1.091509 2.013060 3.264372 4.356085 5.628353 28 H 1.097290 2.088278 2.717461 4.025599 5.046888 29 H 1.097693 2.088358 2.719773 4.021723 5.045762 6 7 8 9 10 6 C 0.000000 7 C 1.401288 0.000000 8 C 2.441000 1.394166 0.000000 9 H 3.412690 2.144350 1.083332 0.000000 10 H 2.137848 1.085409 2.156263 2.473169 0.000000 11 N 1.404092 2.392813 3.690900 4.537004 2.566608 12 C 2.340963 3.539811 4.742176 5.654256 3.781871 13 C 3.711603 4.778057 6.072535 6.913370 4.782886 14 C 4.297308 5.099043 6.475977 7.183378 4.831523 15 C 5.685806 6.467288 7.851041 8.527260 6.130533 16 C 6.459672 7.398354 8.752134 9.505929 7.181639 17 C 6.095102 7.189805 8.467946 9.313175 7.156451 18 C 4.819447 5.983686 7.206348 8.096114 6.076127 19 H 4.883883 6.133755 7.232058 8.179427 6.389728 20 H 6.972229 8.116459 9.352446 10.226500 8.139234 21 H 7.535296 8.444968 9.808695 10.539090 8.180051 22 H 6.332212 6.957136 8.345969 8.930094 6.486491 23 H 3.905512 4.478911 5.862050 6.476194 4.074012 24 H 2.610012 3.922514 4.916493 5.906874 4.391749 25 H 2.166603 3.397590 3.879168 4.962295 4.288086 26 H 3.421103 3.861964 3.393636 4.297317 4.947177 27 H 6.043866 5.289505 3.903474 3.635794 5.986904 28 H 5.125140 4.163340 2.827279 2.349834 4.703233 29 H 5.128930 4.157879 2.827333 2.345386 4.693245 11 12 13 14 15 11 N 0.000000 12 C 1.279385 0.000000 13 C 2.411483 1.467685 0.000000 14 C 2.895535 2.507287 1.405637 0.000000 15 C 4.283508 3.777415 2.424566 1.390158 0.000000 16 C 5.089473 4.272474 2.804978 2.419690 1.399606 17 C 4.837983 3.765729 2.430583 2.795774 2.418593 18 C 3.659428 2.479992 1.403113 2.420064 2.786754 19 H 3.955046 2.678889 2.155499 3.404499 3.873984 20 H 5.783590 4.632002 3.412914 3.882123 3.404968 21 H 6.157056 5.359165 3.891677 3.403097 2.159565 22 H 4.949598 4.652658 3.407746 2.147867 1.086173 23 H 2.578201 2.705327 2.145674 1.084854 2.162646 24 H 2.082423 1.097298 2.174700 3.453039 4.598303 25 H 2.765201 2.743053 4.075294 5.094806 6.360119 26 H 4.646048 5.014036 6.440629 7.359803 8.691416 27 H 7.425839 8.299317 9.730430 10.293958 11.681678 28 H 6.421740 7.345972 8.724503 9.219239 10.585668 29 H 6.423746 7.468306 8.819719 9.180669 10.548088 16 17 18 19 20 16 C 0.000000 17 C 1.395004 0.000000 18 C 2.414101 1.394105 0.000000 19 H 3.399748 2.154192 1.087235 0.000000 20 H 2.156239 1.086351 2.153019 2.479654 0.000000 21 H 1.086702 2.155462 3.399675 4.298305 2.485409 22 H 2.157294 3.402210 3.872921 4.960152 4.301869 23 H 3.411109 3.880454 3.395438 4.289299 4.966778 24 H 4.831063 4.027979 2.636122 2.367540 4.701037 25 H 6.771230 6.052425 4.697572 4.367619 6.706721 26 H 9.198062 8.492524 7.117516 6.716891 9.126452 27 H 12.497591 12.049493 10.704589 10.497094 12.830184 28 H 11.432402 11.048599 9.742482 9.610939 11.860112 29 H 11.497019 11.221494 9.942419 9.906966 12.095046 21 22 23 24 25 21 H 0.000000 22 H 2.485324 0.000000 23 H 4.310317 2.493905 0.000000 24 H 5.897692 5.557921 3.782781 0.000000 25 H 7.836349 7.199087 5.079834 2.221512 0.000000 26 H 10.273293 9.458095 7.147972 4.526294 2.475521 27 H 13.573534 12.215872 9.724356 8.153408 6.491647 28 H 12.492774 11.089810 8.629909 7.304407 6.037374 29 H 12.548696 10.969802 8.486777 7.545983 6.025565 26 27 28 29 26 H 0.000000 27 H 4.408422 0.000000 28 H 4.452488 1.786178 0.000000 29 H 4.437136 1.783776 1.788305 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.942199 -0.476197 0.266061 2 8 0 5.020583 0.546887 -0.073057 3 6 0 3.689354 0.245835 -0.060283 4 6 0 2.825052 1.292694 -0.415396 5 6 0 1.452628 1.097161 -0.432333 6 6 0 0.897291 -0.154598 -0.098080 7 6 0 1.775584 -1.199145 0.219935 8 6 0 3.156152 -1.008630 0.257807 9 1 0 3.799906 -1.839263 0.520939 10 1 0 1.349832 -2.169747 0.453983 11 7 0 -0.475157 -0.451004 -0.096299 12 6 0 -1.352436 0.454851 0.119652 13 6 0 -2.794655 0.186816 0.072108 14 6 0 -3.295873 -1.074129 -0.294788 15 6 0 -4.667183 -1.298913 -0.333808 16 6 0 -5.560735 -0.271289 -0.010619 17 6 0 -5.073442 0.984026 0.353748 18 6 0 -3.698498 1.211068 0.392580 19 1 0 -3.317081 2.189088 0.675562 20 1 0 -5.762577 1.784655 0.607216 21 1 0 -6.631995 -0.450672 -0.044463 22 1 0 -5.046217 -2.275681 -0.620213 23 1 0 -2.588632 -1.859112 -0.540794 24 1 0 -1.077277 1.489218 0.361386 25 1 0 0.806990 1.913999 -0.735982 26 1 0 3.259370 2.248474 -0.689499 27 1 0 6.932754 -0.023690 0.192377 28 1 0 5.783306 -0.840249 1.288932 29 1 0 5.880437 -1.322388 -0.430411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5412896 0.1731835 0.1640204 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.8026859658 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.23D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.003221 -0.000246 0.000343 Ang= 0.37 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003013 0.000139 -0.000454 Ang= -0.35 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274586547 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 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 -0.000302851 -0.000624481 0.000030558 2 8 -0.000220661 0.000055324 0.000086658 3 6 -0.000109681 -0.000032410 -0.000122234 4 6 -0.000057758 -0.000290792 0.000122911 5 6 -0.000209365 0.000246153 -0.000305844 6 6 0.000109411 0.000676284 -0.000456918 7 6 -0.000024223 0.000112024 -0.000147162 8 6 0.000501215 -0.000062353 0.000129231 9 1 0.000051109 0.000170271 -0.000480211 10 1 0.000177868 0.000072962 -0.000245845 11 7 0.000631733 -0.001488547 -0.002743827 12 6 0.001052990 0.000028552 0.001843125 13 6 -0.000190986 -0.000398278 -0.000102133 14 6 0.000390400 0.000392974 -0.000339438 15 6 -0.000160768 -0.000136031 -0.000044067 16 6 0.000433207 -0.000042160 -0.000022779 17 6 -0.000331720 0.000118386 0.000170337 18 6 0.000060911 0.000027619 0.000158596 19 1 -0.000475861 0.000156661 0.000289094 20 1 -0.000047909 0.000003275 0.000239656 21 1 0.000081072 0.000013254 0.000014285 22 1 0.000422107 -0.000079470 -0.000262965 23 1 0.000037233 -0.000205602 -0.000219101 24 1 -0.001740991 0.001184293 0.001166867 25 1 0.000079244 -0.000513724 0.001107038 26 1 -0.000428795 0.000047908 0.000373310 27 1 -0.000084656 0.000231892 0.000036673 28 1 0.000075044 0.000511885 -0.000129477 29 1 0.000282683 -0.000175871 -0.000146336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743827 RMS 0.000554541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003006088 RMS 0.000429051 Search for a local minimum. Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -2.80D-04 DEPred=-3.21D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 3.9444D-01 8.0766D-01 Trust test= 8.73D-01 RLast= 2.69D-01 DXMaxT set to 3.94D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.01328 0.01434 0.01750 0.01918 Eigenvalues --- 0.01997 0.02011 0.02057 0.02075 0.02080 Eigenvalues --- 0.02092 0.02094 0.02096 0.02111 0.02120 Eigenvalues --- 0.02122 0.02128 0.02129 0.02141 0.02156 Eigenvalues --- 0.02173 0.02186 0.02288 0.03528 0.10026 Eigenvalues --- 0.10617 0.15917 0.15977 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16336 0.21897 Eigenvalues --- 0.21933 0.22000 0.22110 0.22979 0.23474 Eigenvalues --- 0.24049 0.24879 0.24997 0.25009 0.25013 Eigenvalues --- 0.28012 0.32273 0.33711 0.33803 0.34628 Eigenvalues --- 0.34767 0.34837 0.34986 0.35110 0.35114 Eigenvalues --- 0.35163 0.35210 0.35289 0.35335 0.36052 Eigenvalues --- 0.40944 0.41114 0.41565 0.41740 0.42494 Eigenvalues --- 0.44528 0.44764 0.45018 0.45446 0.45781 Eigenvalues --- 0.46115 0.46285 0.46967 0.47669 0.52171 Eigenvalues --- 0.69628 RFO step: Lambda=-1.20147850D-04 EMin= 4.03586045D-03 Quartic linear search produced a step of 0.18688. Iteration 1 RMS(Cart)= 0.03136536 RMS(Int)= 0.00026028 Iteration 2 RMS(Cart)= 0.00056285 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67987 0.00020 -0.00015 0.00041 0.00026 2.68013 R2 2.06265 0.00006 0.00003 0.00019 0.00022 2.06287 R3 2.07358 0.00052 -0.00004 0.00174 0.00169 2.07527 R4 2.07434 0.00034 0.00008 0.00116 0.00124 2.07558 R5 2.57930 0.00028 0.00030 0.00076 0.00106 2.58035 R6 2.65171 0.00066 -0.00032 0.00135 0.00104 2.65274 R7 2.64505 0.00077 0.00030 0.00189 0.00218 2.64724 R8 2.61989 0.00025 0.00039 0.00084 0.00123 2.62112 R9 2.05040 0.00053 0.00002 0.00167 0.00169 2.05209 R10 2.66379 0.00066 -0.00043 0.00168 0.00125 2.66505 R11 2.04953 0.00119 0.00012 0.00366 0.00378 2.05330 R12 2.64805 0.00036 0.00011 0.00080 0.00092 2.64897 R13 2.65335 0.00021 -0.00024 0.00135 0.00111 2.65446 R14 2.63459 0.00005 -0.00007 0.00008 0.00000 2.63460 R15 2.05113 0.00028 0.00004 0.00091 0.00094 2.05207 R16 2.04720 0.00051 0.00004 0.00162 0.00166 2.04886 R17 2.41769 0.00301 -0.00029 0.00483 0.00455 2.42224 R18 2.77352 0.00014 0.00023 0.00044 0.00067 2.77419 R19 2.07359 0.00233 0.00017 0.00760 0.00777 2.08136 R20 2.65627 0.00069 0.00001 0.00169 0.00170 2.65797 R21 2.65150 0.00048 -0.00009 0.00116 0.00107 2.65257 R22 2.62702 0.00019 0.00004 0.00046 0.00051 2.62753 R23 2.05008 0.00026 0.00006 0.00086 0.00092 2.05100 R24 2.64487 0.00040 0.00002 0.00094 0.00095 2.64583 R25 2.05257 0.00050 0.00001 0.00157 0.00158 2.05415 R26 2.63617 0.00073 0.00011 0.00181 0.00192 2.63810 R27 2.05357 0.00008 0.00000 0.00024 0.00024 2.05381 R28 2.63448 0.00020 0.00003 0.00048 0.00050 2.63498 R29 2.05291 0.00023 -0.00000 0.00072 0.00072 2.05362 R30 2.05458 0.00058 0.00002 0.00183 0.00185 2.05643 A1 1.84892 -0.00001 0.00002 -0.00004 -0.00003 1.84889 A2 1.94783 -0.00002 -0.00007 -0.00044 -0.00051 1.94731 A3 1.94749 0.00002 0.00037 0.00061 0.00098 1.94847 A4 1.90910 -0.00018 0.00011 -0.00186 -0.00175 1.90735 A5 1.90479 0.00019 -0.00037 0.00187 0.00150 1.90629 A6 1.90451 -0.00001 -0.00006 -0.00014 -0.00020 1.90431 A7 2.06291 0.00009 -0.00004 0.00019 0.00015 2.06305 A8 2.01953 -0.00012 0.00017 -0.00039 -0.00022 2.01930 A9 2.17894 -0.00002 -0.00030 -0.00032 -0.00062 2.17832 A10 2.08461 0.00014 0.00012 0.00071 0.00083 2.08544 A11 2.10320 -0.00023 -0.00017 -0.00108 -0.00125 2.10195 A12 2.06525 0.00024 0.00019 0.00144 0.00163 2.06688 A13 2.11461 -0.00001 -0.00004 -0.00031 -0.00036 2.11426 A14 2.10871 -0.00007 -0.00025 -0.00016 -0.00041 2.10829 A15 2.07888 0.00012 0.00130 0.00097 0.00226 2.08114 A16 2.09517 -0.00005 -0.00109 -0.00093 -0.00203 2.09314 A17 2.05876 0.00032 0.00073 0.00135 0.00207 2.06083 A18 2.18077 -0.00089 -0.00328 -0.00488 -0.00817 2.17259 A19 2.04317 0.00057 0.00249 0.00340 0.00588 2.04905 A20 2.12347 -0.00020 -0.00075 -0.00129 -0.00203 2.12144 A21 2.05970 0.00024 0.00082 0.00197 0.00279 2.06249 A22 2.09990 -0.00004 -0.00008 -0.00068 -0.00076 2.09914 A23 2.08693 0.00004 0.00025 0.00045 0.00070 2.08763 A24 2.11298 0.00002 -0.00006 0.00003 -0.00003 2.11296 A25 2.08319 -0.00006 -0.00021 -0.00046 -0.00066 2.08252 A26 2.11881 -0.00131 -0.00299 -0.00557 -0.00856 2.11025 A27 2.14008 -0.00035 0.00064 -0.00170 -0.00108 2.13900 A28 2.13255 0.00018 -0.00150 0.00060 -0.00093 2.13162 A29 2.01053 0.00016 0.00088 0.00102 0.00188 2.01241 A30 2.12078 0.00003 -0.00020 -0.00007 -0.00027 2.12050 A31 2.08550 -0.00017 -0.00004 -0.00069 -0.00074 2.08476 A32 2.07689 0.00014 0.00024 0.00080 0.00103 2.07792 A33 2.09916 -0.00003 -0.00003 -0.00017 -0.00020 2.09896 A34 2.06670 0.00009 0.00017 0.00073 0.00090 2.06761 A35 2.11732 -0.00006 -0.00014 -0.00055 -0.00069 2.11662 A36 2.09968 -0.00007 -0.00017 -0.00043 -0.00060 2.09908 A37 2.09098 0.00002 0.00006 0.00009 0.00016 2.09114 A38 2.09251 0.00005 0.00011 0.00034 0.00045 2.09296 A39 2.09209 0.00009 0.00016 0.00050 0.00066 2.09275 A40 2.09551 -0.00007 -0.00014 -0.00042 -0.00055 2.09496 A41 2.09558 -0.00002 -0.00003 -0.00008 -0.00011 2.09547 A42 2.09248 0.00002 -0.00002 0.00012 0.00010 2.09257 A43 2.09734 0.00003 0.00009 0.00024 0.00033 2.09767 A44 2.09337 -0.00005 -0.00007 -0.00036 -0.00043 2.09294 A45 2.10606 -0.00015 -0.00018 -0.00080 -0.00097 2.10509 A46 2.08302 0.00010 0.00011 0.00056 0.00067 2.08369 A47 2.09410 0.00005 0.00007 0.00024 0.00031 2.09441 D1 -3.14124 0.00017 0.00149 0.00329 0.00479 -3.13646 D2 -1.06491 -0.00006 0.00159 0.00079 0.00238 -1.06253 D3 1.07099 -0.00007 0.00173 0.00073 0.00246 1.07344 D4 -3.13217 0.00007 -0.00079 0.00314 0.00235 -3.12982 D5 -0.00620 0.00008 -0.00193 0.00294 0.00101 -0.00518 D6 -3.13880 0.00001 0.00005 0.00008 0.00014 -3.13866 D7 0.01915 -0.00004 0.00107 -0.00285 -0.00178 0.01736 D8 0.01751 0.00000 0.00112 0.00029 0.00142 0.01893 D9 -3.10773 -0.00005 0.00215 -0.00265 -0.00050 -3.10824 D10 -3.12767 -0.00002 0.00104 -0.00053 0.00051 -3.12716 D11 -0.00015 0.00002 0.00009 0.00173 0.00181 0.00166 D12 -0.00224 -0.00001 -0.00014 -0.00075 -0.00089 -0.00312 D13 3.12529 0.00003 -0.00109 0.00151 0.00042 3.12570 D14 -0.00326 0.00000 -0.00040 0.00042 0.00001 -0.00325 D15 -3.11316 0.00011 0.00141 0.00462 0.00602 -3.10714 D16 3.12152 0.00006 -0.00145 0.00346 0.00200 3.12352 D17 0.01162 0.00017 0.00036 0.00766 0.00801 0.01963 D18 -0.02562 -0.00001 -0.00129 -0.00066 -0.00195 -0.02758 D19 -3.13274 0.00005 0.00131 0.00387 0.00514 -3.12760 D20 3.08398 -0.00012 -0.00308 -0.00486 -0.00793 3.07605 D21 -0.02314 -0.00006 -0.00048 -0.00033 -0.00084 -0.02398 D22 0.04137 0.00001 0.00229 0.00017 0.00246 0.04383 D23 -3.11620 0.00001 0.00176 0.00048 0.00226 -3.11394 D24 -3.13196 -0.00008 -0.00017 -0.00417 -0.00439 -3.13635 D25 -0.00634 -0.00007 -0.00070 -0.00386 -0.00460 -0.01094 D26 -0.49084 -0.00036 -0.03323 -0.02298 -0.05620 -0.54704 D27 2.68495 -0.00030 -0.03064 -0.01844 -0.04909 2.63586 D28 -0.02781 0.00001 -0.00159 0.00055 -0.00105 -0.02886 D29 3.12760 -0.00003 -0.00066 -0.00168 -0.00233 3.12527 D30 3.13012 -0.00000 -0.00106 0.00020 -0.00087 3.12925 D31 0.00236 -0.00004 -0.00013 -0.00202 -0.00216 0.00020 D32 3.09563 0.00010 -0.00160 0.00659 0.00499 3.10062 D33 -0.05375 -0.00023 -0.00032 -0.00674 -0.00706 -0.06081 D34 -0.06744 0.00018 -0.00945 0.01979 0.01034 -0.05709 D35 3.07999 0.00007 -0.00924 0.01244 0.00320 3.08319 D36 3.08144 0.00048 -0.01062 0.03226 0.02164 3.10308 D37 -0.05432 0.00037 -0.01041 0.02491 0.01450 -0.03982 D38 -3.13933 -0.00008 0.00014 -0.00517 -0.00503 3.13882 D39 0.00565 -0.00012 0.00035 -0.00721 -0.00686 -0.00121 D40 -0.00354 0.00003 -0.00007 0.00215 0.00207 -0.00147 D41 3.14144 -0.00001 0.00014 0.00011 0.00024 -3.14150 D42 3.14009 0.00006 0.00004 0.00421 0.00425 -3.13884 D43 -0.00395 0.00009 -0.00000 0.00592 0.00592 0.00197 D44 0.00418 -0.00005 0.00025 -0.00296 -0.00271 0.00147 D45 -3.13986 -0.00002 0.00020 -0.00124 -0.00104 -3.14090 D46 0.00208 -0.00001 -0.00009 -0.00106 -0.00115 0.00092 D47 3.13955 0.00002 -0.00058 0.00099 0.00041 3.13996 D48 3.14017 0.00003 -0.00031 0.00104 0.00073 3.14091 D49 -0.00553 0.00007 -0.00080 0.00309 0.00229 -0.00324 D50 -0.00118 0.00002 0.00009 0.00073 0.00082 -0.00036 D51 3.13931 0.00001 -0.00025 0.00066 0.00041 3.13972 D52 -3.13866 -0.00002 0.00057 -0.00132 -0.00074 -3.13940 D53 0.00184 -0.00003 0.00024 -0.00139 -0.00115 0.00068 D54 0.00180 -0.00003 0.00009 -0.00152 -0.00144 0.00036 D55 -3.13975 -0.00003 0.00011 -0.00146 -0.00135 -3.14110 D56 -3.13869 -0.00003 0.00042 -0.00145 -0.00103 -3.13972 D57 0.00294 -0.00003 0.00044 -0.00138 -0.00094 0.00200 D58 -0.00334 0.00005 -0.00026 0.00266 0.00241 -0.00093 D59 3.14072 0.00002 -0.00021 0.00094 0.00073 3.14145 D60 3.13821 0.00005 -0.00028 0.00260 0.00232 3.14053 D61 -0.00092 0.00002 -0.00023 0.00088 0.00064 -0.00028 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.126168 0.001800 NO RMS Displacement 0.031300 0.001200 NO Predicted change in Energy=-7.476957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061251 0.181545 0.083988 2 8 0 -0.002549 -0.115153 1.469627 3 6 0 1.218416 -0.103816 2.080862 4 6 0 1.217291 -0.419095 3.448771 5 6 0 2.403509 -0.433223 4.167489 6 6 0 3.631266 -0.136079 3.540424 7 6 0 3.620411 0.139849 2.166119 8 6 0 2.431672 0.175193 1.438552 9 1 0 2.463808 0.407327 0.379973 10 1 0 4.568131 0.343095 1.676511 11 7 0 4.877476 -0.143331 4.188520 12 6 0 4.976065 0.162360 5.429417 13 6 0 6.251498 0.118159 6.154986 14 6 0 7.432865 -0.330979 5.537743 15 6 0 8.627693 -0.359060 6.248295 16 6 0 8.664311 0.058451 7.584205 17 6 0 7.497030 0.505311 8.206016 18 6 0 6.298012 0.534078 7.494821 19 1 0 5.387058 0.881961 7.977888 20 1 0 7.520309 0.830856 9.242580 21 1 0 9.599998 0.033259 8.136519 22 1 0 9.536062 -0.708975 5.764543 23 1 0 7.385958 -0.650224 4.501476 24 1 0 4.108946 0.494992 6.021498 25 1 0 2.384507 -0.711365 5.217675 26 1 0 0.270969 -0.663222 3.922161 27 1 0 -1.116022 0.121816 -0.190850 28 1 0 0.312281 1.192107 -0.128742 29 1 0 0.509001 -0.545077 -0.510318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418263 0.000000 3 C 2.388826 1.365465 0.000000 4 C 3.649274 2.344654 1.403772 0.000000 5 C 4.809154 3.628876 2.422182 1.387036 0.000000 6 C 5.067792 4.182493 2.820143 2.432237 1.410281 7 C 4.229852 3.698104 2.415827 2.780756 2.411379 8 C 2.837173 2.451673 1.400857 2.422578 2.796080 9 H 2.552354 2.746498 2.169169 3.413840 3.880134 10 H 4.898306 4.598251 3.403501 3.866519 3.390167 11 N 6.429911 5.586396 4.222855 3.744360 2.490983 12 C 7.344967 6.367382 5.040198 4.288290 2.926641 13 C 8.758530 7.817937 6.479172 5.740687 4.365913 14 C 9.282667 8.478298 7.114843 6.557815 5.213682 15 C 10.667178 9.867940 8.504706 7.921805 6.563210 16 C 11.506687 10.608142 9.260370 8.531587 7.149359 17 C 11.099540 10.099882 8.792584 7.932278 6.567687 18 C 9.771640 8.741941 7.451184 6.564510 5.212865 19 H 9.617084 8.508793 7.288637 6.292265 5.015019 20 H 11.907202 10.858505 9.585284 8.652089 7.316836 21 H 12.577956 11.690953 10.341213 9.615060 8.231662 22 H 11.187947 10.477787 9.116959 8.639953 7.314365 23 H 8.698675 8.004276 6.648044 6.262113 4.998343 24 H 7.262425 6.164106 4.923651 3.976952 2.684669 25 H 5.756194 4.483455 3.401246 2.139354 1.086560 26 H 3.944056 2.527868 2.144988 1.085919 2.158891 27 H 1.091625 2.013246 3.265148 4.357037 5.629412 28 H 1.098187 2.088739 2.717140 4.026614 5.047033 29 H 1.098347 2.089665 2.722535 4.023920 5.048124 6 7 8 9 10 6 C 0.000000 7 C 1.401773 0.000000 8 C 2.440038 1.394168 0.000000 9 H 3.412726 2.144666 1.084208 0.000000 10 H 2.140443 1.085909 2.156217 2.472511 0.000000 11 N 1.404679 2.398022 3.694015 4.542472 2.577304 12 C 2.337915 3.533754 4.732981 5.645204 3.779336 13 C 3.710282 4.778509 6.069521 6.912380 4.789683 14 C 4.298770 5.111196 6.486255 7.199945 4.854914 15 C 5.687404 6.479656 7.861917 8.545059 6.154208 16 C 6.459222 7.402919 8.753769 9.511514 7.194481 17 C 6.092887 7.186243 8.459634 9.305368 7.158157 18 C 4.816420 5.976623 7.194149 8.083208 6.073030 19 H 4.879579 6.119512 7.210877 8.154690 6.377175 20 H 6.969520 8.109438 9.339538 10.212413 8.136256 21 H 7.535153 8.450591 9.811616 10.546522 8.194351 22 H 6.335734 6.975964 8.364706 8.958599 6.519141 23 H 3.909690 4.500827 5.882836 6.506362 4.111843 24 H 2.604257 3.902401 4.890697 5.877156 4.371823 25 H 2.167609 3.400590 3.882008 4.965996 4.291845 26 H 3.422747 3.866183 3.397042 4.301362 4.951891 27 H 6.043646 5.290504 3.904348 3.636281 5.987119 28 H 5.122746 4.161414 2.825304 2.346006 4.700215 29 H 5.130724 4.160927 2.830821 2.349673 4.695488 11 12 13 14 15 11 N 0.000000 12 C 1.281792 0.000000 13 C 2.413152 1.468038 0.000000 14 C 2.895794 2.508183 1.406535 0.000000 15 C 4.284079 3.778468 2.425437 1.390427 0.000000 16 C 5.090335 4.272829 2.804977 2.419943 1.400111 17 C 4.839739 3.765951 2.430630 2.796995 2.420373 18 C 3.661752 2.480244 1.403677 2.422059 2.789074 19 H 3.958560 2.679822 2.157225 3.407471 3.877285 20 H 5.785942 4.632524 3.413364 3.883726 3.407042 21 H 6.157929 5.359648 3.891803 3.403347 2.159787 22 H 4.950376 4.654579 3.409538 2.148896 1.087010 23 H 2.578247 2.707203 2.147442 1.085342 2.162883 24 H 2.087559 1.101408 2.179531 3.459001 4.604337 25 H 2.756214 2.743064 4.064515 5.072775 6.337481 26 H 4.643398 5.009125 6.431391 7.349370 8.679761 27 H 7.427732 8.288701 9.723683 10.300741 11.689047 28 H 6.423641 7.328329 8.712802 9.226677 10.593338 29 H 6.428379 7.465627 8.822836 9.195910 10.565349 16 17 18 19 20 16 C 0.000000 17 C 1.396022 0.000000 18 C 2.415281 1.394371 0.000000 19 H 3.401991 2.155433 1.088215 0.000000 20 H 2.157674 1.086731 2.153311 2.480488 0.000000 21 H 1.086828 2.156417 3.400839 4.300502 2.486893 22 H 2.158718 3.404839 3.876082 4.964293 4.304774 23 H 3.411690 3.882167 3.397987 4.292858 4.968875 24 H 4.835698 4.031296 2.638981 2.368708 4.703783 25 H 6.754925 6.045525 4.695960 4.378672 6.704831 26 H 9.185835 8.481323 7.107930 6.709014 9.115484 27 H 12.494415 12.034912 10.686786 10.468818 12.809315 28 H 11.425023 11.025449 9.714973 9.569065 11.828265 29 H 11.506286 11.220978 9.937780 9.893509 12.090105 21 22 23 24 25 21 H 0.000000 22 H 2.486216 0.000000 23 H 4.310762 2.494342 0.000000 24 H 5.902387 5.564994 3.789564 0.000000 25 H 7.819042 7.172433 5.052839 2.252802 0.000000 26 H 10.260442 9.446608 7.138546 4.525344 2.479459 27 H 13.571514 12.232081 9.741541 8.126057 6.496155 28 H 12.486760 11.109594 8.652746 7.261273 6.041648 29 H 12.559796 10.994934 8.510092 7.530336 6.029517 26 27 28 29 26 H 0.000000 27 H 4.410996 0.000000 28 H 4.455758 1.785897 0.000000 29 H 4.440438 1.785359 1.789443 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.940797 -0.457258 0.292397 2 8 0 5.016438 0.554334 -0.073275 3 6 0 3.686047 0.246996 -0.063439 4 6 0 2.819338 1.282051 -0.448214 5 6 0 1.447556 1.078086 -0.470148 6 6 0 0.897301 -0.169894 -0.111454 7 6 0 1.777862 -1.204396 0.234068 8 6 0 3.156933 -1.004462 0.277576 9 1 0 3.803728 -1.826027 0.564272 10 1 0 1.357025 -2.173443 0.485153 11 7 0 -0.475777 -0.465998 -0.121446 12 6 0 -1.346936 0.442008 0.122680 13 6 0 -2.791400 0.184817 0.072547 14 6 0 -3.301850 -1.067070 -0.315475 15 6 0 -4.674867 -1.283565 -0.350712 16 6 0 -5.560396 -0.256885 -0.001317 17 6 0 -5.063677 0.989414 0.384542 18 6 0 -3.687031 1.208123 0.420393 19 1 0 -3.297975 2.179006 0.720784 20 1 0 -5.746846 1.789398 0.657106 21 1 0 -6.632948 -0.429776 -0.031896 22 1 0 -5.061467 -2.253440 -0.653159 23 1 0 -2.600754 -1.851425 -0.582341 24 1 0 -1.060927 1.467937 0.403338 25 1 0 0.796629 1.882301 -0.802028 26 1 0 3.250000 2.235492 -0.739250 27 1 0 6.929395 0.000164 0.221092 28 1 0 5.774649 -0.803248 1.321328 29 1 0 5.890360 -1.317414 -0.388745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5327387 0.1732069 0.1642880 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.6247630539 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.26D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001116 -0.000105 0.000132 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274660422 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0097 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 -0.000011809 -0.000072625 -0.000050397 2 8 -0.000012854 0.000045774 -0.000019957 3 6 0.000133449 -0.000104953 -0.000044912 4 6 -0.000028480 -0.000049887 -0.000067312 5 6 -0.000033901 0.000076729 0.000041412 6 6 -0.000092004 -0.000067697 -0.000088739 7 6 0.000036144 -0.000044891 0.000278803 8 6 -0.000124402 0.000022725 0.000080288 9 1 -0.000043179 -0.000026212 0.000108922 10 1 -0.000069891 0.000010395 0.000025177 11 7 0.000112226 -0.000286794 0.000137761 12 6 -0.000052450 0.000506635 0.000153245 13 6 -0.000153703 -0.000121273 -0.000190994 14 6 0.000024961 0.000139736 -0.000028905 15 6 -0.000123884 0.000031094 0.000083109 16 6 -0.000086159 -0.000013511 0.000059595 17 6 0.000095004 -0.000020505 -0.000103738 18 6 0.000033471 -0.000211878 0.000058651 19 1 0.000099194 -0.000045634 -0.000076122 20 1 0.000044076 -0.000038721 -0.000037132 21 1 -0.000024817 0.000028484 0.000012559 22 1 -0.000067080 0.000084484 0.000042929 23 1 -0.000050006 -0.000001225 0.000108174 24 1 0.000207362 -0.000043814 -0.000319605 25 1 0.000100288 0.000040548 -0.000194363 26 1 0.000095033 0.000067185 -0.000061248 27 1 0.000010868 0.000045447 0.000024507 28 1 -0.000036853 -0.000003365 -0.000055056 29 1 0.000019396 0.000053749 0.000123349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506635 RMS 0.000111951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566092 RMS 0.000103047 Search for a local minimum. Step number 6 out of a maximum of 148 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 1 2 4 3 5 6 DE= -7.39D-05 DEPred=-7.48D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 6.6336D-01 2.5595D-01 Trust test= 9.88D-01 RLast= 8.53D-02 DXMaxT set to 3.94D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00551 0.01040 0.01435 0.01759 0.01947 Eigenvalues --- 0.02002 0.02009 0.02064 0.02079 0.02084 Eigenvalues --- 0.02093 0.02095 0.02104 0.02113 0.02121 Eigenvalues --- 0.02126 0.02127 0.02131 0.02144 0.02154 Eigenvalues --- 0.02173 0.02197 0.02382 0.03772 0.10024 Eigenvalues --- 0.10610 0.15924 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16446 0.21902 Eigenvalues --- 0.21958 0.22000 0.22209 0.22985 0.23559 Eigenvalues --- 0.24227 0.24988 0.24999 0.25004 0.25339 Eigenvalues --- 0.27751 0.33582 0.33710 0.33878 0.34629 Eigenvalues --- 0.34833 0.34973 0.35066 0.35111 0.35163 Eigenvalues --- 0.35186 0.35238 0.35302 0.35750 0.36970 Eigenvalues --- 0.40941 0.41111 0.41601 0.41749 0.42505 Eigenvalues --- 0.44631 0.44783 0.45014 0.45660 0.45945 Eigenvalues --- 0.46505 0.46965 0.47719 0.49528 0.52178 Eigenvalues --- 0.70659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.21266927D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18978 -0.18978 Iteration 1 RMS(Cart)= 0.01166977 RMS(Int)= 0.00003527 Iteration 2 RMS(Cart)= 0.00011193 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68013 -0.00004 0.00005 -0.00005 -0.00000 2.68013 R2 2.06287 -0.00002 0.00004 -0.00006 -0.00002 2.06285 R3 2.07527 -0.00000 0.00032 -0.00005 0.00027 2.07554 R4 2.07558 -0.00009 0.00023 -0.00026 -0.00003 2.07555 R5 2.58035 0.00002 0.00020 -0.00005 0.00015 2.58051 R6 2.65274 -0.00017 0.00020 -0.00026 -0.00006 2.65269 R7 2.64724 -0.00020 0.00041 -0.00049 -0.00007 2.64716 R8 2.62112 -0.00005 0.00023 -0.00019 0.00004 2.62116 R9 2.05209 -0.00012 0.00032 -0.00034 -0.00002 2.05207 R10 2.66505 -0.00016 0.00024 -0.00029 -0.00006 2.66499 R11 2.05330 -0.00020 0.00072 -0.00057 0.00014 2.05344 R12 2.64897 -0.00030 0.00017 -0.00055 -0.00037 2.64859 R13 2.65446 0.00000 0.00021 0.00007 0.00028 2.65473 R14 2.63460 0.00003 0.00000 0.00007 0.00007 2.63467 R15 2.05207 -0.00007 0.00018 -0.00018 -0.00001 2.05206 R16 2.04886 -0.00011 0.00031 -0.00029 0.00002 2.04888 R17 2.42224 -0.00016 0.00086 -0.00028 0.00059 2.42282 R18 2.77419 -0.00021 0.00013 -0.00057 -0.00045 2.77374 R19 2.08136 -0.00035 0.00147 -0.00115 0.00032 2.08169 R20 2.65797 -0.00020 0.00032 -0.00035 -0.00003 2.65793 R21 2.65257 -0.00006 0.00020 -0.00012 0.00008 2.65265 R22 2.62753 -0.00006 0.00010 -0.00014 -0.00005 2.62748 R23 2.05100 -0.00010 0.00018 -0.00026 -0.00009 2.05091 R24 2.64583 -0.00011 0.00018 -0.00021 -0.00003 2.64580 R25 2.05415 -0.00010 0.00030 -0.00027 0.00003 2.05418 R26 2.63810 -0.00028 0.00037 -0.00052 -0.00015 2.63795 R27 2.05381 -0.00002 0.00005 -0.00005 -0.00000 2.05380 R28 2.63498 -0.00006 0.00010 -0.00013 -0.00004 2.63494 R29 2.05362 -0.00005 0.00014 -0.00012 0.00001 2.05364 R30 2.05643 -0.00013 0.00035 -0.00035 0.00001 2.05643 A1 1.84889 -0.00000 -0.00000 -0.00002 -0.00003 1.84887 A2 1.94731 0.00010 -0.00010 0.00045 0.00035 1.94766 A3 1.94847 -0.00013 0.00019 -0.00059 -0.00041 1.94806 A4 1.90735 -0.00005 -0.00033 -0.00025 -0.00058 1.90676 A5 1.90629 0.00008 0.00029 0.00049 0.00078 1.90707 A6 1.90431 -0.00000 -0.00004 -0.00007 -0.00010 1.90420 A7 2.06305 0.00002 0.00003 -0.00000 0.00002 2.06308 A8 2.01930 0.00000 -0.00004 0.00005 0.00000 2.01931 A9 2.17832 0.00007 -0.00012 0.00020 0.00008 2.17840 A10 2.08544 -0.00007 0.00016 -0.00023 -0.00007 2.08537 A11 2.10195 -0.00001 -0.00024 0.00002 -0.00022 2.10173 A12 2.06688 -0.00001 0.00031 -0.00010 0.00021 2.06710 A13 2.11426 0.00003 -0.00007 0.00009 0.00002 2.11428 A14 2.10829 0.00007 -0.00008 0.00026 0.00018 2.10848 A15 2.08114 0.00006 0.00043 0.00018 0.00060 2.08174 A16 2.09314 -0.00013 -0.00039 -0.00044 -0.00083 2.09231 A17 2.06083 -0.00005 0.00039 -0.00028 0.00011 2.06094 A18 2.17259 -0.00010 -0.00155 0.00025 -0.00130 2.17129 A19 2.04905 0.00015 0.00112 0.00011 0.00122 2.05027 A20 2.12144 -0.00000 -0.00039 0.00012 -0.00026 2.12117 A21 2.06249 0.00001 0.00053 -0.00003 0.00050 2.06300 A22 2.09914 -0.00001 -0.00014 -0.00010 -0.00024 2.09890 A23 2.08763 0.00006 0.00013 0.00015 0.00029 2.08792 A24 2.11296 -0.00007 -0.00000 -0.00031 -0.00031 2.11265 A25 2.08252 0.00001 -0.00013 0.00015 0.00003 2.08255 A26 2.11025 -0.00057 -0.00162 -0.00133 -0.00295 2.10730 A27 2.13900 0.00012 -0.00021 0.00042 0.00019 2.13919 A28 2.13162 -0.00020 -0.00018 -0.00068 -0.00088 2.13075 A29 2.01241 0.00009 0.00036 0.00048 0.00082 2.01322 A30 2.12050 0.00008 -0.00005 0.00032 0.00026 2.12077 A31 2.08476 0.00001 -0.00014 0.00002 -0.00013 2.08463 A32 2.07792 -0.00009 0.00020 -0.00033 -0.00014 2.07778 A33 2.09896 -0.00002 -0.00004 -0.00007 -0.00011 2.09884 A34 2.06761 -0.00004 0.00017 -0.00022 -0.00005 2.06755 A35 2.11662 0.00006 -0.00013 0.00030 0.00016 2.11679 A36 2.09908 0.00010 -0.00011 0.00037 0.00026 2.09934 A37 2.09114 -0.00003 0.00003 -0.00011 -0.00008 2.09106 A38 2.09296 -0.00007 0.00009 -0.00026 -0.00018 2.09279 A39 2.09275 -0.00007 0.00013 -0.00028 -0.00016 2.09259 A40 2.09496 0.00007 -0.00010 0.00030 0.00020 2.09516 A41 2.09547 0.00000 -0.00002 -0.00002 -0.00004 2.09543 A42 2.09257 -0.00001 0.00002 -0.00004 -0.00002 2.09256 A43 2.09767 -0.00005 0.00006 -0.00023 -0.00017 2.09750 A44 2.09294 0.00005 -0.00008 0.00027 0.00019 2.09313 A45 2.10509 0.00009 -0.00019 0.00035 0.00016 2.10525 A46 2.08369 -0.00007 0.00013 -0.00029 -0.00016 2.08353 A47 2.09441 -0.00002 0.00006 -0.00006 -0.00000 2.09440 D1 -3.13646 -0.00001 0.00091 -0.00153 -0.00062 -3.13708 D2 -1.06253 -0.00001 0.00045 -0.00160 -0.00115 -1.06368 D3 1.07344 -0.00004 0.00047 -0.00179 -0.00133 1.07212 D4 -3.12982 0.00002 0.00045 0.00104 0.00149 -3.12834 D5 -0.00518 0.00005 0.00019 0.00211 0.00230 -0.00288 D6 -3.13866 0.00002 0.00003 0.00064 0.00067 -3.13799 D7 0.01736 -0.00000 -0.00034 -0.00035 -0.00069 0.01667 D8 0.01893 -0.00001 0.00027 -0.00037 -0.00010 0.01882 D9 -3.10824 -0.00003 -0.00010 -0.00137 -0.00146 -3.10970 D10 -3.12716 -0.00002 0.00010 -0.00058 -0.00048 -3.12764 D11 0.00166 -0.00001 0.00034 -0.00042 -0.00008 0.00159 D12 -0.00312 0.00001 -0.00017 0.00054 0.00037 -0.00275 D13 3.12570 0.00002 0.00008 0.00069 0.00077 3.12647 D14 -0.00325 -0.00001 0.00000 -0.00057 -0.00057 -0.00382 D15 -3.10714 -0.00000 0.00114 -0.00036 0.00078 -3.10636 D16 3.12352 0.00001 0.00038 0.00045 0.00083 3.12434 D17 0.01963 0.00002 0.00152 0.00065 0.00218 0.02181 D18 -0.02758 0.00002 -0.00037 0.00131 0.00094 -0.02663 D19 -3.12760 -0.00003 0.00097 -0.00087 0.00010 -3.12750 D20 3.07605 0.00002 -0.00150 0.00112 -0.00038 3.07567 D21 -0.02398 -0.00003 -0.00016 -0.00106 -0.00122 -0.02520 D22 0.04383 -0.00002 0.00047 -0.00115 -0.00068 0.04315 D23 -3.11394 -0.00003 0.00043 -0.00142 -0.00099 -3.11494 D24 -3.13635 0.00002 -0.00083 0.00088 0.00004 -3.13631 D25 -0.01094 0.00001 -0.00087 0.00060 -0.00027 -0.01121 D26 -0.54704 0.00000 -0.01067 0.00568 -0.00498 -0.55202 D27 2.63586 -0.00004 -0.00932 0.00352 -0.00579 2.63007 D28 -0.02886 -0.00000 -0.00020 0.00023 0.00003 -0.02883 D29 3.12527 -0.00001 -0.00044 0.00008 -0.00036 3.12491 D30 3.12925 0.00001 -0.00017 0.00051 0.00034 3.12959 D31 0.00020 0.00001 -0.00041 0.00036 -0.00005 0.00015 D32 3.10062 -0.00016 0.00095 -0.00773 -0.00678 3.09384 D33 -0.06081 0.00005 -0.00134 0.00679 0.00544 -0.05537 D34 -0.05709 0.00029 0.00196 0.02212 0.02409 -0.03301 D35 3.08319 0.00031 0.00061 0.02321 0.02382 3.10701 D36 3.10308 0.00009 0.00411 0.00854 0.01264 3.11572 D37 -0.03982 0.00011 0.00275 0.00962 0.01238 -0.02745 D38 3.13882 -0.00001 -0.00096 -0.00027 -0.00123 3.13760 D39 -0.00121 -0.00001 -0.00130 0.00008 -0.00123 -0.00243 D40 -0.00147 -0.00003 0.00039 -0.00135 -0.00096 -0.00243 D41 -3.14150 -0.00002 0.00005 -0.00101 -0.00096 3.14073 D42 -3.13884 -0.00000 0.00081 -0.00038 0.00042 -3.13842 D43 0.00197 -0.00000 0.00112 -0.00037 0.00075 0.00273 D44 0.00147 0.00002 -0.00051 0.00068 0.00016 0.00164 D45 -3.14090 0.00001 -0.00020 0.00069 0.00049 -3.14040 D46 0.00092 0.00003 -0.00022 0.00119 0.00097 0.00189 D47 3.13996 0.00004 0.00008 0.00159 0.00167 -3.14155 D48 3.14091 0.00002 0.00014 0.00083 0.00097 -3.14131 D49 -0.00324 0.00003 0.00043 0.00124 0.00167 -0.00157 D50 -0.00036 -0.00001 0.00016 -0.00033 -0.00017 -0.00053 D51 3.13972 0.00000 0.00008 0.00011 0.00019 3.13991 D52 -3.13940 -0.00002 -0.00014 -0.00073 -0.00087 -3.14027 D53 0.00068 -0.00001 -0.00022 -0.00030 -0.00051 0.00017 D54 0.00036 -0.00001 -0.00027 -0.00035 -0.00062 -0.00026 D55 -3.14110 -0.00001 -0.00026 -0.00033 -0.00059 3.14149 D56 -3.13972 -0.00002 -0.00019 -0.00079 -0.00098 -3.14070 D57 0.00200 -0.00002 -0.00018 -0.00077 -0.00095 0.00105 D58 -0.00093 0.00000 0.00046 0.00017 0.00062 -0.00031 D59 3.14145 0.00000 0.00014 0.00015 0.00029 -3.14145 D60 3.14053 0.00000 0.00044 0.00015 0.00059 3.14112 D61 -0.00028 0.00000 0.00012 0.00014 0.00026 -0.00002 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.047967 0.001800 NO RMS Displacement 0.011681 0.001200 NO Predicted change in Energy=-1.108391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065017 0.175967 0.087567 2 8 0 -0.003889 -0.112089 1.474923 3 6 0 1.218806 -0.102156 2.082898 4 6 0 1.220168 -0.410461 3.452363 5 6 0 2.408315 -0.424465 4.167934 6 6 0 3.635415 -0.134918 3.536111 7 6 0 3.621956 0.134487 2.160737 8 6 0 2.431285 0.169991 1.436273 9 1 0 2.461126 0.397312 0.376572 10 1 0 4.568770 0.332827 1.667384 11 7 0 4.882577 -0.143280 4.182679 12 6 0 4.980971 0.174581 5.420850 13 6 0 6.253220 0.123259 6.151047 14 6 0 7.437389 -0.319284 5.534447 15 6 0 8.629321 -0.352797 6.249564 16 6 0 8.660263 0.051440 7.589678 17 6 0 7.490018 0.490749 8.211119 18 6 0 6.294029 0.525890 7.495166 19 1 0 5.380763 0.868179 7.977870 20 1 0 7.508793 0.805473 9.251117 21 1 0 9.593785 0.022179 8.145440 22 1 0 9.540241 -0.696088 5.765825 23 1 0 7.394803 -0.629110 4.495186 24 1 0 4.113039 0.512891 6.008828 25 1 0 2.392103 -0.697817 5.219502 26 1 0 0.274250 -0.648072 3.929837 27 1 0 -1.120696 0.118426 -0.184189 28 1 0 0.311221 1.184016 -0.132909 29 1 0 0.501696 -0.556369 -0.503071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418262 0.000000 3 C 2.388911 1.365546 0.000000 4 C 3.649308 2.344698 1.403741 0.000000 5 C 4.809084 3.628860 2.422023 1.387059 0.000000 6 C 5.067771 4.182529 2.820089 2.432356 1.410252 7 C 4.230074 3.698364 2.416028 2.780981 2.411264 8 C 2.837352 2.451761 1.400818 2.422467 2.795689 9 H 2.552237 2.746300 2.168957 3.413644 3.879759 10 H 4.898204 4.598282 3.403545 3.866751 3.390251 11 N 6.430439 5.586633 4.223031 3.744060 2.490231 12 C 7.342064 6.364067 5.037102 4.284957 2.923561 13 C 8.757207 7.814918 6.476571 5.735797 4.360737 14 C 9.284388 8.479109 7.115554 6.557227 5.212485 15 C 10.669644 9.868508 8.505273 7.919799 6.560429 16 C 11.507723 10.605871 9.258699 8.525594 7.142945 17 C 11.098186 10.094474 8.788330 7.922687 6.558099 18 C 9.768953 8.735795 7.446139 6.554775 5.203116 19 H 9.612105 8.499631 7.281081 6.278988 5.002198 20 H 11.905021 10.851337 9.579723 8.640072 7.305228 21 H 12.579564 11.688849 10.339737 9.608830 8.225024 22 H 11.192143 10.480616 9.119375 8.640446 7.313781 23 H 8.701963 8.008118 6.651298 6.265893 5.001403 24 H 7.254723 6.155972 4.916075 3.969483 2.678359 25 H 5.756534 4.483941 3.401430 2.139810 1.086636 26 H 3.944259 2.528091 2.145086 1.085910 2.158917 27 H 1.091614 2.013218 3.265212 4.357049 5.629354 28 H 1.098330 2.089092 2.718041 4.027743 5.047996 29 H 1.098332 2.089369 2.721726 4.022804 5.046869 6 7 8 9 10 6 C 0.000000 7 C 1.401576 0.000000 8 C 2.439717 1.394205 0.000000 9 H 3.412464 2.144726 1.084219 0.000000 10 H 2.140579 1.085906 2.156100 2.472350 0.000000 11 N 1.404825 2.398868 3.694552 4.543359 2.579120 12 C 2.336354 3.532260 4.730515 5.643046 3.779346 13 C 3.709103 4.779774 6.069470 6.913728 4.794218 14 C 4.299110 5.113252 6.488104 7.202803 4.858848 15 C 5.687653 6.483028 7.864905 8.549931 6.160725 16 C 6.458733 7.407080 8.756633 9.517238 7.203684 17 C 6.091398 7.189989 8.461218 9.310135 7.167922 18 C 4.814459 5.979072 7.194278 8.085917 6.080859 19 H 4.876645 6.121335 7.209672 8.156330 6.384995 20 H 6.967689 8.113643 9.341130 10.217783 8.147401 21 H 7.534771 8.455295 9.815099 10.553239 8.204419 22 H 6.336680 6.979442 8.368534 8.964008 6.524677 23 H 3.911144 4.501900 5.884898 6.508279 4.111965 24 H 2.600406 3.897712 4.884070 5.870646 4.369010 25 H 2.167137 3.400193 3.881680 4.965686 4.291578 26 H 3.422831 3.866426 3.397040 4.301272 4.952146 27 H 6.043626 5.290718 3.904501 3.636163 5.987012 28 H 5.123628 4.162126 2.825819 2.345329 4.700244 29 H 5.129601 4.160431 2.830542 2.350031 4.694958 11 12 13 14 15 11 N 0.000000 12 C 1.282102 0.000000 13 C 2.413333 1.467801 0.000000 14 C 2.895742 2.508146 1.406519 0.000000 15 C 4.284157 3.778274 2.425323 1.390402 0.000000 16 C 5.090823 4.272724 2.805116 2.420089 1.400097 17 C 4.840359 3.765751 2.430765 2.797051 2.420182 18 C 3.662316 2.479985 1.403722 2.421985 2.788764 19 H 3.959131 2.679415 2.157167 3.407359 3.876977 20 H 5.786727 4.632370 3.413549 3.883789 3.406831 21 H 6.158436 5.359540 3.891940 3.403517 2.159894 22 H 4.950332 4.654462 3.409433 2.148838 1.087027 23 H 2.577784 2.707278 2.147357 1.085296 2.162920 24 H 2.087480 1.101580 2.180004 3.459604 4.604800 25 H 2.754083 2.739317 4.055881 5.069259 6.331110 26 H 4.642781 5.005307 6.424703 7.348022 8.676147 27 H 7.428143 8.285527 9.721619 10.302194 11.690940 28 H 6.425209 7.325965 8.713246 9.228277 10.596629 29 H 6.427987 7.462643 8.821520 9.198460 10.568719 16 17 18 19 20 16 C 0.000000 17 C 1.395942 0.000000 18 C 2.415181 1.394351 0.000000 19 H 3.401893 2.155415 1.088218 0.000000 20 H 2.157505 1.086738 2.153411 2.480645 0.000000 21 H 1.086826 2.156318 3.400731 4.300390 2.486618 22 H 2.158611 3.404624 3.875790 4.964004 4.304502 23 H 3.411806 3.882178 3.397883 4.292705 4.968893 24 H 4.836246 4.031695 2.639335 2.368645 4.704167 25 H 6.743067 6.029196 4.679865 4.358099 6.685381 26 H 9.176544 8.467207 7.094187 6.690446 9.097660 27 H 12.494185 12.031801 10.682541 10.461850 12.804886 28 H 11.429242 11.028987 9.716720 9.569992 11.832509 29 H 11.507573 11.219190 9.934496 9.887416 12.087109 21 22 23 24 25 21 H 0.000000 22 H 2.486231 0.000000 23 H 4.310922 2.494376 0.000000 24 H 5.902922 5.565538 3.790153 0.000000 25 H 7.806647 7.168986 5.055330 2.247325 0.000000 26 H 10.250574 9.446255 7.142986 4.517337 2.480123 27 H 13.571739 12.236081 9.745209 8.117946 6.496606 28 H 12.491874 11.113265 8.653544 7.254320 6.043150 29 H 12.561749 11.000631 8.514857 7.522629 6.028390 26 27 28 29 26 H 0.000000 27 H 4.411191 0.000000 28 H 4.456884 1.785637 0.000000 29 H 4.439686 1.785831 1.789481 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941821 -0.451736 0.284601 2 8 0 5.014275 0.559981 -0.072550 3 6 0 3.684657 0.248936 -0.063491 4 6 0 2.814833 1.283858 -0.441422 5 6 0 1.443567 1.076219 -0.462629 6 6 0 0.897065 -0.175320 -0.110784 7 6 0 1.780503 -1.209227 0.228313 8 6 0 3.159090 -1.005629 0.271378 9 1 0 3.808518 -1.826763 0.553360 10 1 0 1.362898 -2.180779 0.475062 11 7 0 -0.475754 -0.473295 -0.121362 12 6 0 -1.345149 0.433469 0.134989 13 6 0 -2.790020 0.181430 0.077858 14 6 0 -3.303201 -1.071508 -0.303044 15 6 0 -4.676827 -1.282985 -0.343612 16 6 0 -5.560417 -0.250100 -0.007919 17 6 0 -5.061004 0.997510 0.369851 18 6 0 -3.683742 1.211020 0.411986 19 1 0 -3.292542 2.182884 0.706368 20 1 0 -5.742694 1.802476 0.631250 21 1 0 -6.633448 -0.419216 -0.042479 22 1 0 -5.065546 -2.254207 -0.638998 23 1 0 -2.603704 -1.860465 -0.560179 24 1 0 -1.055926 1.457166 0.421127 25 1 0 0.789450 1.879874 -0.789813 26 1 0 3.242404 2.240460 -0.726542 27 1 0 6.929099 0.008751 0.214924 28 1 0 5.778816 -0.805238 1.311633 29 1 0 5.891701 -1.307339 -0.402250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5341211 0.1733067 0.1643015 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7031021818 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000272 -0.000058 -0.000031 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274671992 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0097 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 0.000041454 0.000028903 -0.000034875 2 8 0.000022100 0.000057379 -0.000007164 3 6 0.000079316 -0.000045727 -0.000010132 4 6 -0.000001245 0.000025519 -0.000020824 5 6 -0.000028848 -0.000070240 0.000043873 6 6 -0.000099571 0.000027438 -0.000075996 7 6 0.000027702 -0.000062496 0.000155370 8 6 -0.000132799 0.000017952 0.000005171 9 1 -0.000020861 -0.000033418 0.000110754 10 1 -0.000054199 -0.000000466 0.000036038 11 7 0.000007918 0.000220214 0.000429319 12 6 -0.000259547 -0.000604046 0.000121400 13 6 -0.000037281 0.000214984 -0.000134781 14 6 0.000009474 0.000119261 0.000008093 15 6 -0.000036400 -0.000006086 0.000034745 16 6 -0.000088064 -0.000001201 0.000029829 17 6 0.000069709 -0.000049667 -0.000047411 18 6 0.000009032 -0.000085431 0.000014695 19 1 0.000111358 -0.000013099 -0.000078006 20 1 0.000019247 -0.000027605 -0.000044576 21 1 -0.000019079 0.000017020 -0.000003409 22 1 -0.000085453 0.000046864 0.000050643 23 1 -0.000024916 0.000019308 0.000071096 24 1 0.000438555 0.000163273 -0.000389202 25 1 0.000004505 0.000067452 -0.000260074 26 1 0.000095215 0.000014188 -0.000078511 27 1 0.000016473 -0.000019761 0.000000359 28 1 -0.000032282 -0.000075171 0.000000370 29 1 -0.000031513 0.000054658 0.000073207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604046 RMS 0.000127302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503110 RMS 0.000089956 Search for a local minimum. Step number 7 out of a maximum of 148 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 1 2 4 3 5 6 7 DE= -1.16D-05 DEPred=-1.11D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 6.6336D-01 1.2208D-01 Trust test= 1.04D+00 RLast= 4.07D-02 DXMaxT set to 3.94D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00556 0.00595 0.01432 0.01766 0.01949 Eigenvalues --- 0.02003 0.02022 0.02067 0.02079 0.02090 Eigenvalues --- 0.02094 0.02096 0.02107 0.02114 0.02120 Eigenvalues --- 0.02127 0.02129 0.02133 0.02149 0.02158 Eigenvalues --- 0.02184 0.02201 0.03592 0.03804 0.10024 Eigenvalues --- 0.10642 0.15947 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16007 0.16049 0.16379 0.21956 Eigenvalues --- 0.21998 0.22003 0.22177 0.22986 0.23552 Eigenvalues --- 0.24191 0.24989 0.25000 0.25043 0.25394 Eigenvalues --- 0.30157 0.33712 0.33784 0.34223 0.34630 Eigenvalues --- 0.34835 0.34990 0.35103 0.35112 0.35163 Eigenvalues --- 0.35208 0.35272 0.35311 0.35912 0.38065 Eigenvalues --- 0.41036 0.41116 0.41638 0.41748 0.42513 Eigenvalues --- 0.44677 0.44786 0.45015 0.45697 0.45953 Eigenvalues --- 0.46868 0.47107 0.47878 0.50079 0.52286 Eigenvalues --- 0.72966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.08499062D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45505 -0.33791 -0.11714 Iteration 1 RMS(Cart)= 0.00631162 RMS(Int)= 0.00001453 Iteration 2 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68013 -0.00004 0.00003 -0.00008 -0.00005 2.68008 R2 2.06285 -0.00002 0.00002 -0.00005 -0.00003 2.06282 R3 2.07554 -0.00008 0.00032 -0.00032 0.00000 2.07554 R4 2.07555 -0.00009 0.00013 -0.00026 -0.00013 2.07541 R5 2.58051 -0.00003 0.00019 -0.00014 0.00006 2.58057 R6 2.65269 -0.00016 0.00009 -0.00027 -0.00017 2.65252 R7 2.64716 -0.00019 0.00022 -0.00045 -0.00023 2.64694 R8 2.62116 -0.00007 0.00016 -0.00020 -0.00003 2.62113 R9 2.05207 -0.00012 0.00019 -0.00034 -0.00015 2.05192 R10 2.66499 -0.00009 0.00012 -0.00023 -0.00011 2.66488 R11 2.05344 -0.00027 0.00051 -0.00079 -0.00028 2.05317 R12 2.64859 -0.00018 -0.00006 -0.00020 -0.00026 2.64833 R13 2.65473 0.00013 0.00026 0.00014 0.00040 2.65513 R14 2.63467 0.00002 0.00003 0.00003 0.00006 2.63473 R15 2.05206 -0.00006 0.00011 -0.00017 -0.00007 2.05200 R16 2.04888 -0.00012 0.00020 -0.00032 -0.00012 2.04876 R17 2.42282 -0.00040 0.00080 -0.00078 0.00002 2.42284 R18 2.77374 -0.00012 -0.00013 -0.00022 -0.00035 2.77339 R19 2.08169 -0.00050 0.00106 -0.00165 -0.00059 2.08109 R20 2.65793 -0.00015 0.00018 -0.00028 -0.00009 2.65784 R21 2.65265 -0.00008 0.00016 -0.00019 -0.00002 2.65263 R22 2.62748 -0.00006 0.00004 -0.00014 -0.00010 2.62738 R23 2.05091 -0.00007 0.00007 -0.00018 -0.00011 2.05080 R24 2.64580 -0.00009 0.00010 -0.00018 -0.00008 2.64572 R25 2.05418 -0.00011 0.00020 -0.00031 -0.00011 2.05407 R26 2.63795 -0.00020 0.00016 -0.00034 -0.00018 2.63776 R27 2.05380 -0.00002 0.00003 -0.00006 -0.00003 2.05377 R28 2.63494 -0.00005 0.00004 -0.00012 -0.00008 2.63486 R29 2.05364 -0.00005 0.00009 -0.00014 -0.00005 2.05358 R30 2.05643 -0.00013 0.00022 -0.00037 -0.00015 2.05629 A1 1.84887 0.00000 -0.00001 0.00001 -0.00001 1.84886 A2 1.94766 0.00004 0.00010 0.00007 0.00017 1.94783 A3 1.94806 -0.00005 -0.00007 -0.00010 -0.00017 1.94789 A4 1.90676 0.00001 -0.00047 0.00025 -0.00022 1.90655 A5 1.90707 0.00000 0.00053 -0.00023 0.00030 1.90736 A6 1.90420 0.00000 -0.00007 0.00000 -0.00007 1.90414 A7 2.06308 0.00001 0.00003 -0.00006 -0.00003 2.06305 A8 2.01931 0.00001 -0.00002 0.00009 0.00006 2.01937 A9 2.17840 0.00004 -0.00004 0.00009 0.00005 2.17845 A10 2.08537 -0.00005 0.00006 -0.00017 -0.00011 2.08526 A11 2.10173 0.00003 -0.00025 0.00021 -0.00003 2.10170 A12 2.06710 -0.00004 0.00029 -0.00026 0.00003 2.06713 A13 2.11428 0.00001 -0.00003 0.00004 0.00001 2.11429 A14 2.10848 0.00005 0.00003 0.00010 0.00014 2.10861 A15 2.08174 -0.00003 0.00054 -0.00028 0.00026 2.08200 A16 2.09231 -0.00003 -0.00062 0.00021 -0.00041 2.09190 A17 2.06094 -0.00010 0.00029 -0.00040 -0.00011 2.06084 A18 2.17129 0.00016 -0.00155 0.00103 -0.00052 2.17077 A19 2.05027 -0.00006 0.00124 -0.00064 0.00060 2.05087 A20 2.12117 0.00004 -0.00036 0.00031 -0.00004 2.12113 A21 2.06300 -0.00003 0.00056 -0.00028 0.00027 2.06327 A22 2.09890 -0.00002 -0.00020 -0.00003 -0.00023 2.09867 A23 2.08792 0.00002 0.00021 -0.00006 0.00015 2.08808 A24 2.11265 -0.00003 -0.00014 -0.00004 -0.00019 2.11246 A25 2.08255 0.00001 -0.00006 0.00010 0.00004 2.08259 A26 2.10730 0.00021 -0.00235 0.00162 -0.00073 2.10657 A27 2.13919 0.00008 -0.00004 0.00027 0.00022 2.13941 A28 2.13075 -0.00008 -0.00051 -0.00014 -0.00066 2.13008 A29 2.01322 -0.00000 0.00059 -0.00020 0.00038 2.01360 A30 2.12077 0.00004 0.00009 0.00009 0.00018 2.12095 A31 2.08463 0.00003 -0.00014 0.00011 -0.00004 2.08460 A32 2.07778 -0.00006 0.00006 -0.00020 -0.00014 2.07764 A33 2.09884 -0.00000 -0.00007 0.00004 -0.00003 2.09881 A34 2.06755 -0.00003 0.00008 -0.00014 -0.00006 2.06749 A35 2.11679 0.00003 -0.00001 0.00010 0.00010 2.11688 A36 2.09934 0.00005 0.00005 0.00011 0.00016 2.09950 A37 2.09106 -0.00002 -0.00002 -0.00004 -0.00006 2.09100 A38 2.09279 -0.00003 -0.00003 -0.00007 -0.00010 2.09269 A39 2.09259 -0.00004 0.00001 -0.00011 -0.00010 2.09249 A40 2.09516 0.00003 0.00003 0.00008 0.00011 2.09527 A41 2.09543 0.00001 -0.00003 0.00003 -0.00000 2.09543 A42 2.09256 -0.00001 0.00000 -0.00003 -0.00003 2.09253 A43 2.09750 -0.00002 -0.00004 -0.00005 -0.00009 2.09741 A44 2.09313 0.00003 0.00003 0.00008 0.00011 2.09324 A45 2.10525 0.00006 -0.00004 0.00019 0.00015 2.10540 A46 2.08353 -0.00004 0.00000 -0.00014 -0.00013 2.08339 A47 2.09440 -0.00002 0.00004 -0.00005 -0.00001 2.09439 D1 -3.13708 -0.00004 0.00028 -0.00162 -0.00134 -3.13842 D2 -1.06368 -0.00001 -0.00024 -0.00127 -0.00152 -1.06519 D3 1.07212 -0.00002 -0.00032 -0.00129 -0.00160 1.07052 D4 -3.12834 0.00002 0.00095 0.00079 0.00174 -3.12659 D5 -0.00288 0.00002 0.00117 0.00065 0.00182 -0.00107 D6 -3.13799 0.00000 0.00032 -0.00016 0.00016 -3.13782 D7 0.01667 0.00001 -0.00052 0.00032 -0.00020 0.01647 D8 0.01882 0.00000 0.00012 -0.00003 0.00010 0.01892 D9 -3.10970 0.00001 -0.00072 0.00045 -0.00027 -3.10997 D10 -3.12764 -0.00000 -0.00016 0.00005 -0.00011 -3.12775 D11 0.00159 -0.00000 0.00018 -0.00019 -0.00001 0.00158 D12 -0.00275 -0.00000 0.00006 -0.00009 -0.00003 -0.00278 D13 3.12647 -0.00000 0.00040 -0.00033 0.00007 3.12654 D14 -0.00382 0.00001 -0.00026 0.00016 -0.00010 -0.00392 D15 -3.10636 0.00000 0.00106 -0.00074 0.00032 -3.10603 D16 3.12434 -0.00000 0.00061 -0.00033 0.00028 3.12462 D17 0.02181 -0.00001 0.00193 -0.00123 0.00070 0.02251 D18 -0.02663 -0.00001 0.00020 -0.00017 0.00003 -0.02660 D19 -3.12750 -0.00000 0.00065 -0.00007 0.00058 -3.12692 D20 3.07567 -0.00001 -0.00110 0.00072 -0.00038 3.07529 D21 -0.02520 0.00000 -0.00065 0.00082 0.00017 -0.02503 D22 0.04315 0.00001 -0.00002 0.00005 0.00003 0.04318 D23 -3.11494 -0.00000 -0.00019 0.00002 -0.00017 -3.11510 D24 -3.13631 0.00001 -0.00050 -0.00000 -0.00050 -3.13681 D25 -0.01121 -0.00000 -0.00066 -0.00004 -0.00070 -0.01191 D26 -0.55202 -0.00005 -0.00885 0.00485 -0.00400 -0.55602 D27 2.63007 -0.00004 -0.00839 0.00495 -0.00344 2.62663 D28 -0.02883 -0.00001 -0.00011 0.00007 -0.00004 -0.02887 D29 3.12491 -0.00001 -0.00044 0.00031 -0.00013 3.12478 D30 3.12959 0.00001 0.00005 0.00011 0.00016 3.12975 D31 0.00015 0.00001 -0.00028 0.00034 0.00007 0.00022 D32 3.09384 0.00017 -0.00250 0.00803 0.00553 3.09937 D33 -0.05537 -0.00015 0.00165 -0.00345 -0.00180 -0.05717 D34 -0.03301 -0.00007 0.01217 -0.00245 0.00972 -0.02329 D35 3.10701 -0.00005 0.01121 -0.00106 0.01016 3.11717 D36 3.11572 0.00023 0.00829 0.00831 0.01660 3.13232 D37 -0.02745 0.00025 0.00733 0.00971 0.01704 -0.01041 D38 3.13760 0.00003 -0.00115 0.00194 0.00080 3.13839 D39 -0.00243 0.00002 -0.00136 0.00149 0.00012 -0.00231 D40 -0.00243 0.00001 -0.00019 0.00055 0.00036 -0.00207 D41 3.14073 -0.00000 -0.00041 0.00009 -0.00031 3.14041 D42 -3.13842 -0.00004 0.00069 -0.00212 -0.00143 -3.13985 D43 0.00273 -0.00003 0.00104 -0.00186 -0.00082 0.00190 D44 0.00164 -0.00002 -0.00024 -0.00076 -0.00100 0.00064 D45 -3.14040 -0.00001 0.00010 -0.00050 -0.00040 -3.14080 D46 0.00189 0.00000 0.00031 -0.00005 0.00026 0.00215 D47 -3.14155 0.00000 0.00081 -0.00024 0.00057 -3.14098 D48 -3.14131 0.00001 0.00053 0.00042 0.00095 -3.14036 D49 -0.00157 0.00001 0.00103 0.00024 0.00127 -0.00030 D50 -0.00053 -0.00001 0.00002 -0.00027 -0.00025 -0.00078 D51 3.13991 0.00000 0.00013 0.00005 0.00018 3.14009 D52 -3.14027 -0.00001 -0.00048 -0.00008 -0.00056 -3.14083 D53 0.00017 0.00000 -0.00037 0.00023 -0.00013 0.00004 D54 -0.00026 0.00000 -0.00045 0.00006 -0.00039 -0.00065 D55 3.14149 0.00000 -0.00043 0.00021 -0.00022 3.14127 D56 -3.14070 -0.00001 -0.00057 -0.00025 -0.00082 -3.14152 D57 0.00105 -0.00001 -0.00054 -0.00011 -0.00065 0.00040 D58 -0.00031 0.00001 0.00057 0.00045 0.00102 0.00071 D59 -3.14145 0.00001 0.00022 0.00019 0.00041 -3.14104 D60 3.14112 0.00001 0.00054 0.00031 0.00085 -3.14121 D61 -0.00002 0.00000 0.00019 0.00005 0.00024 0.00023 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.025409 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy=-5.350448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064522 0.177392 0.087634 2 8 0 -0.004655 -0.105817 1.476016 3 6 0 1.218212 -0.099851 2.083766 4 6 0 1.218585 -0.405182 3.453806 5 6 0 2.406825 -0.422549 4.169119 6 6 0 3.635013 -0.139600 3.536553 7 6 0 3.622387 0.126784 2.160723 8 6 0 2.431655 0.165717 1.436475 9 1 0 2.462121 0.390659 0.376347 10 1 0 4.569730 0.320228 1.666521 11 7 0 4.882133 -0.152608 4.183581 12 6 0 4.981368 0.171228 5.420147 13 6 0 6.253587 0.122437 6.150202 14 6 0 7.439650 -0.313178 5.532425 15 6 0 8.631268 -0.345228 6.248031 16 6 0 8.660146 0.053254 7.589869 17 6 0 7.488067 0.485644 8.212487 18 6 0 6.292509 0.520043 7.495859 19 1 0 5.377886 0.857303 7.979355 20 1 0 7.505178 0.795693 9.253886 21 1 0 9.593516 0.025298 8.145921 22 1 0 9.543738 -0.682642 5.763209 23 1 0 7.398544 -0.619445 4.492110 24 1 0 4.115180 0.519487 6.004288 25 1 0 2.390060 -0.693779 5.221075 26 1 0 0.271833 -0.637489 3.932049 27 1 0 -1.120365 0.122851 -0.184040 28 1 0 0.315356 1.183238 -0.136635 29 1 0 0.499717 -0.559128 -0.500033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418237 0.000000 3 C 2.388894 1.365576 0.000000 4 C 3.649228 2.344693 1.403651 0.000000 5 C 4.808950 3.628823 2.421906 1.387043 0.000000 6 C 5.067749 4.182599 2.820123 2.432387 1.410194 7 C 4.230078 3.698427 2.416060 2.780884 2.411019 8 C 2.837323 2.451713 1.400698 2.422208 2.795357 9 H 2.552011 2.746042 2.168684 3.413283 3.879367 10 H 4.897915 4.598130 3.403415 3.866624 3.390114 11 N 6.430791 5.586930 4.223307 3.744055 2.490026 12 C 7.341440 6.363438 5.036493 4.284540 2.923340 13 C 8.756497 7.814454 6.476133 5.735867 4.361109 14 C 9.284341 8.480278 7.116533 6.559785 5.215352 15 C 10.669601 9.869580 8.506157 7.922068 6.562892 16 C 11.507335 10.605813 9.258671 8.526078 7.143665 17 C 11.097290 10.093104 8.787212 7.921176 6.556879 18 C 9.767857 8.734098 7.444696 6.552781 5.201367 19 H 9.610481 8.496632 7.278530 6.274890 4.998312 20 H 11.903899 10.849219 9.578025 8.637377 7.302888 21 H 12.579221 11.688870 10.339782 9.609408 8.225816 22 H 11.192429 10.482583 9.120983 8.643987 7.317398 23 H 8.702396 8.010492 6.653315 6.270237 5.006032 24 H 7.252153 6.153803 4.913908 3.968657 2.678387 25 H 5.756399 4.483952 3.401277 2.139832 1.086489 26 H 3.944197 2.528085 2.144956 1.085828 2.158841 27 H 1.091598 2.013178 3.265193 4.356998 5.629256 28 H 1.098331 2.089190 2.718759 4.028668 5.048991 29 H 1.098262 2.089175 2.720880 4.021605 5.045463 6 7 8 9 10 6 C 0.000000 7 C 1.401438 0.000000 8 C 2.439594 1.394237 0.000000 9 H 3.412295 2.144725 1.084158 0.000000 10 H 2.140597 1.085870 2.155959 2.472150 0.000000 11 N 1.405034 2.399369 3.694965 4.543856 2.580069 12 C 2.336068 3.531664 4.729769 5.642223 3.779068 13 C 3.709009 4.779034 6.068629 6.912637 4.793525 14 C 4.299872 5.112087 6.487385 7.201133 4.856218 15 C 5.688318 6.482112 7.864309 8.548484 6.158665 16 C 6.458988 7.406756 8.756199 9.516525 7.203390 17 C 6.091085 7.190000 8.460733 9.309901 7.168941 18 C 4.813887 5.978952 7.193600 8.085546 6.081864 19 H 4.875440 6.121430 7.208873 8.156297 6.386974 20 H 6.967126 8.113967 9.340741 10.217983 8.149296 21 H 7.535066 8.455014 9.814716 10.552562 8.204147 22 H 6.337659 6.978214 8.367920 8.962118 6.521454 23 H 3.912481 4.500176 5.884163 6.506004 4.107204 24 H 2.598975 3.894875 4.881018 5.867105 4.366067 25 H 2.166711 3.399663 3.881194 4.965138 4.291157 26 H 3.422761 3.866254 3.396743 4.300868 4.951945 27 H 6.043618 5.290712 3.904452 3.635926 5.986712 28 H 5.124678 4.162980 2.826436 2.345193 4.700623 29 H 5.128363 4.159467 2.829813 2.349716 4.693850 11 12 13 14 15 11 N 0.000000 12 C 1.282113 0.000000 13 C 2.413324 1.467617 0.000000 14 C 2.895869 2.508068 1.406469 0.000000 15 C 4.284282 3.778080 2.425212 1.390350 0.000000 16 C 5.091027 4.272589 2.805166 2.420115 1.400054 17 C 4.840490 3.765575 2.430819 2.796997 2.419988 18 C 3.662349 2.479786 1.403709 2.421831 2.788470 19 H 3.958989 2.679080 2.157008 3.407105 3.876604 20 H 5.786850 4.632184 3.413592 3.883705 3.406603 21 H 6.158646 5.359388 3.891974 3.403537 2.159906 22 H 4.950427 4.654246 3.409254 2.148709 1.086969 23 H 2.577878 2.707241 2.147227 1.085239 2.162883 24 H 2.086841 1.101267 2.179845 3.459493 4.604585 25 H 2.753123 2.739114 4.056639 5.073476 6.334730 26 H 4.642547 5.004816 6.424879 7.351462 8.679249 27 H 7.428457 8.284950 9.720997 10.302522 11.691236 28 H 6.426834 7.326231 8.712760 9.226758 10.595025 29 H 6.427057 7.461042 8.820270 9.198571 10.569023 16 17 18 19 20 16 C 0.000000 17 C 1.395844 0.000000 18 C 2.415044 1.394310 0.000000 19 H 3.401680 2.155307 1.088140 0.000000 20 H 2.157341 1.086709 2.153418 2.480644 0.000000 21 H 1.086809 2.156215 3.400588 4.300176 2.486414 22 H 2.158464 3.404355 3.875438 4.963573 4.304188 23 H 3.411785 3.882066 3.397683 4.292403 4.968752 24 H 4.836130 4.031583 2.639232 2.368425 4.704069 25 H 6.744125 6.027376 4.677297 4.352134 6.681805 26 H 9.177177 8.465083 7.091485 6.684824 9.093803 27 H 12.493874 12.030727 10.681259 10.459814 12.803404 28 H 11.428527 11.029154 9.717054 9.571036 11.833241 29 H 11.507134 11.217691 9.932539 9.884474 12.085154 21 22 23 24 25 21 H 0.000000 22 H 2.486156 0.000000 23 H 4.310908 2.494303 0.000000 24 H 5.902794 5.565293 3.790031 0.000000 25 H 7.807789 7.174200 5.061801 2.249772 0.000000 26 H 10.251331 9.451107 7.148707 4.517089 2.480251 27 H 13.571478 12.236899 9.746240 8.115643 6.496556 28 H 12.491029 11.110927 8.651387 7.251907 6.044224 29 H 12.561499 11.001717 8.515806 7.519387 6.026824 26 27 28 29 26 H 0.000000 27 H 4.411181 0.000000 28 H 4.457704 1.785487 0.000000 29 H 4.438628 1.785948 1.789382 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941357 -0.452965 0.285586 2 8 0 5.014156 0.560766 -0.066616 3 6 0 3.684561 0.249402 -0.061352 4 6 0 2.815186 1.285707 -0.436179 5 6 0 1.444028 1.077817 -0.460566 6 6 0 0.897122 -0.175301 -0.115261 7 6 0 1.780151 -1.210402 0.220675 8 6 0 3.158635 -1.006604 0.266986 9 1 0 3.807808 -1.828706 0.546487 10 1 0 1.362642 -2.183173 0.462576 11 7 0 -0.475938 -0.472961 -0.130344 12 6 0 -1.344880 0.432466 0.132253 13 6 0 -2.789712 0.180680 0.077825 14 6 0 -3.303919 -1.073889 -0.296075 15 6 0 -4.677670 -1.284516 -0.335052 16 6 0 -5.560503 -0.249211 -0.005055 17 6 0 -5.060113 0.999994 0.365726 18 6 0 -3.682707 1.212476 0.407002 19 1 0 -3.290726 2.185462 0.696307 20 1 0 -5.741205 1.806915 0.622491 21 1 0 -6.633647 -0.417783 -0.038203 22 1 0 -5.067145 -2.257159 -0.624496 23 1 0 -2.605081 -1.864482 -0.549716 24 1 0 -1.054509 1.452589 0.428599 25 1 0 0.790129 1.882353 -0.785521 26 1 0 3.242935 2.243687 -0.716052 27 1 0 6.928723 0.007723 0.218800 28 1 0 5.778079 -0.811875 1.310698 29 1 0 5.891098 -1.304882 -0.405711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5335703 0.1733430 0.1642873 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7299174315 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000082 -0.000004 0.000034 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274677218 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0096 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 0.000034912 0.000064379 -0.000015458 2 8 0.000029417 0.000055512 0.000008411 3 6 0.000024073 -0.000049058 -0.000007502 4 6 0.000007735 0.000056036 0.000018507 5 6 -0.000015266 -0.000070845 0.000006781 6 6 -0.000049108 -0.000123298 0.000034156 7 6 0.000052935 -0.000041042 0.000071254 8 6 -0.000083953 0.000037019 -0.000014219 9 1 0.000002326 -0.000019332 0.000068517 10 1 -0.000021950 -0.000009453 0.000030423 11 7 -0.000063801 0.000260344 0.000347753 12 6 -0.000130738 -0.000067941 -0.000227156 13 6 -0.000006913 -0.000004397 0.000011771 14 6 -0.000027470 0.000010123 0.000036664 15 6 0.000013711 0.000005116 0.000000909 16 6 -0.000060881 0.000002593 0.000019467 17 6 0.000060516 -0.000001404 -0.000024863 18 6 -0.000019103 -0.000060907 -0.000003723 19 1 0.000066145 -0.000004451 -0.000042581 20 1 0.000005896 -0.000004606 -0.000029996 21 1 -0.000008798 -0.000001379 -0.000002424 22 1 -0.000054080 0.000022001 0.000030915 23 1 -0.000008873 0.000027666 0.000025353 24 1 0.000271958 -0.000037047 -0.000171219 25 1 -0.000025841 0.000051633 -0.000156559 26 1 0.000049801 -0.000014927 -0.000052228 27 1 0.000009508 -0.000040824 -0.000011275 28 1 -0.000018113 -0.000067001 0.000016933 29 1 -0.000034043 0.000025491 0.000031389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347753 RMS 0.000076340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384042 RMS 0.000062673 Search for a local minimum. Step number 8 out of a maximum of 148 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 1 2 4 3 5 6 7 8 DE= -5.23D-06 DEPred=-5.35D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 6.6336D-01 8.7736D-02 Trust test= 9.77D-01 RLast= 2.92D-02 DXMaxT set to 3.94D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00540 0.00578 0.01432 0.01759 0.01949 Eigenvalues --- 0.02005 0.02025 0.02070 0.02079 0.02091 Eigenvalues --- 0.02094 0.02096 0.02107 0.02116 0.02122 Eigenvalues --- 0.02127 0.02130 0.02132 0.02148 0.02163 Eigenvalues --- 0.02193 0.02212 0.03588 0.04385 0.10024 Eigenvalues --- 0.10646 0.15973 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16090 0.16447 0.21962 Eigenvalues --- 0.21980 0.22000 0.22165 0.23001 0.23523 Eigenvalues --- 0.24161 0.24993 0.25000 0.25052 0.25494 Eigenvalues --- 0.32193 0.33720 0.33810 0.33987 0.34629 Eigenvalues --- 0.34847 0.35004 0.35110 0.35138 0.35163 Eigenvalues --- 0.35211 0.35242 0.35299 0.35575 0.36239 Eigenvalues --- 0.41035 0.41122 0.41679 0.41750 0.42508 Eigenvalues --- 0.44668 0.44788 0.45016 0.45690 0.45944 Eigenvalues --- 0.46819 0.47074 0.47354 0.48685 0.52285 Eigenvalues --- 0.71048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.86445673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12377 -0.05111 -0.09029 0.01763 Iteration 1 RMS(Cart)= 0.00151333 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68008 -0.00002 -0.00001 -0.00005 -0.00006 2.68002 R2 2.06282 -0.00000 -0.00001 -0.00000 -0.00001 2.06281 R3 2.07554 -0.00007 -0.00001 -0.00019 -0.00020 2.07535 R4 2.07541 -0.00005 -0.00004 -0.00011 -0.00015 2.07527 R5 2.58057 -0.00003 -0.00000 -0.00004 -0.00004 2.58052 R6 2.65252 -0.00008 -0.00004 -0.00013 -0.00018 2.65234 R7 2.64694 -0.00009 -0.00007 -0.00011 -0.00018 2.64676 R8 2.62113 -0.00005 -0.00002 -0.00007 -0.00009 2.62104 R9 2.05192 -0.00006 -0.00005 -0.00013 -0.00018 2.05174 R10 2.66488 -0.00004 -0.00004 -0.00011 -0.00015 2.66473 R11 2.05317 -0.00016 -0.00009 -0.00033 -0.00042 2.05275 R12 2.64833 -0.00010 -0.00008 -0.00011 -0.00018 2.64815 R13 2.65513 0.00002 0.00005 -0.00010 -0.00005 2.65508 R14 2.63473 0.00001 0.00001 0.00002 0.00003 2.63476 R15 2.05200 -0.00003 -0.00003 -0.00007 -0.00009 2.05190 R16 2.04876 -0.00007 -0.00004 -0.00015 -0.00019 2.04857 R17 2.42284 -0.00038 -0.00004 -0.00051 -0.00054 2.42230 R18 2.77339 -0.00002 -0.00009 0.00004 -0.00005 2.77334 R19 2.08109 -0.00032 -0.00019 -0.00069 -0.00087 2.08022 R20 2.65784 -0.00009 -0.00004 -0.00014 -0.00019 2.65766 R21 2.65263 -0.00006 -0.00002 -0.00010 -0.00012 2.65251 R22 2.62738 -0.00003 -0.00002 -0.00003 -0.00006 2.62732 R23 2.05080 -0.00003 -0.00004 -0.00005 -0.00009 2.05072 R24 2.64572 -0.00004 -0.00003 -0.00006 -0.00009 2.64563 R25 2.05407 -0.00007 -0.00004 -0.00014 -0.00018 2.05389 R26 2.63776 -0.00010 -0.00007 -0.00014 -0.00021 2.63755 R27 2.05377 -0.00001 -0.00001 -0.00002 -0.00003 2.05375 R28 2.63486 -0.00002 -0.00002 -0.00001 -0.00003 2.63483 R29 2.05358 -0.00003 -0.00002 -0.00006 -0.00008 2.05350 R30 2.05629 -0.00008 -0.00005 -0.00016 -0.00021 2.05608 A1 1.84886 0.00001 -0.00000 0.00005 0.00005 1.84890 A2 1.94783 0.00001 0.00006 0.00003 0.00009 1.94792 A3 1.94789 -0.00002 -0.00007 -0.00008 -0.00015 1.94774 A4 1.90655 0.00002 -0.00004 0.00025 0.00021 1.90676 A5 1.90736 -0.00003 0.00007 -0.00029 -0.00023 1.90714 A6 1.90414 0.00001 -0.00001 0.00004 0.00003 1.90417 A7 2.06305 0.00001 -0.00000 0.00006 0.00006 2.06310 A8 2.01937 -0.00000 0.00001 -0.00002 -0.00001 2.01936 A9 2.17845 0.00003 0.00002 0.00008 0.00011 2.17855 A10 2.08526 -0.00002 -0.00003 -0.00006 -0.00009 2.08517 A11 2.10170 0.00002 0.00000 0.00008 0.00008 2.10178 A12 2.06713 -0.00003 -0.00001 -0.00014 -0.00015 2.06698 A13 2.11429 0.00001 0.00001 0.00005 0.00006 2.11435 A14 2.10861 0.00002 0.00004 -0.00000 0.00004 2.10865 A15 2.08200 -0.00004 0.00004 -0.00011 -0.00007 2.08193 A16 2.09190 0.00002 -0.00008 0.00014 0.00006 2.09196 A17 2.06084 -0.00005 -0.00004 -0.00007 -0.00011 2.06073 A18 2.17077 0.00020 -0.00001 0.00048 0.00046 2.17123 A19 2.05087 -0.00015 0.00006 -0.00039 -0.00033 2.05054 A20 2.12113 0.00003 0.00001 0.00005 0.00006 2.12119 A21 2.06327 -0.00003 0.00002 -0.00013 -0.00011 2.06316 A22 2.09867 0.00000 -0.00003 0.00007 0.00003 2.09870 A23 2.08808 0.00000 0.00003 -0.00002 0.00001 2.08808 A24 2.11246 0.00000 -0.00005 0.00007 0.00002 2.11248 A25 2.08259 -0.00000 0.00002 -0.00005 -0.00003 2.08255 A26 2.10657 0.00028 -0.00015 0.00082 0.00067 2.10724 A27 2.13941 0.00004 0.00006 0.00014 0.00020 2.13962 A28 2.13008 -0.00000 -0.00013 0.00003 -0.00010 2.12999 A29 2.01360 -0.00004 0.00007 -0.00018 -0.00011 2.01350 A30 2.12095 0.00000 0.00005 -0.00002 0.00003 2.12098 A31 2.08460 0.00002 -0.00000 0.00009 0.00009 2.08468 A32 2.07764 -0.00003 -0.00005 -0.00007 -0.00012 2.07753 A33 2.09881 0.00001 -0.00001 0.00004 0.00003 2.09885 A34 2.06749 -0.00002 -0.00003 -0.00007 -0.00010 2.06739 A35 2.11688 0.00001 0.00004 0.00003 0.00007 2.11695 A36 2.09950 0.00001 0.00005 0.00001 0.00006 2.09955 A37 2.09100 -0.00000 -0.00002 0.00000 -0.00002 2.09099 A38 2.09269 -0.00001 -0.00003 -0.00001 -0.00004 2.09265 A39 2.09249 -0.00002 -0.00004 -0.00003 -0.00007 2.09243 A40 2.09527 0.00001 0.00004 0.00000 0.00004 2.09531 A41 2.09543 0.00001 -0.00000 0.00003 0.00002 2.09545 A42 2.09253 -0.00000 -0.00001 -0.00001 -0.00002 2.09252 A43 2.09741 -0.00000 -0.00003 0.00001 -0.00002 2.09739 A44 2.09324 0.00001 0.00003 0.00000 0.00004 2.09328 A45 2.10540 0.00003 0.00005 0.00006 0.00011 2.10550 A46 2.08339 -0.00002 -0.00004 -0.00004 -0.00008 2.08332 A47 2.09439 -0.00001 -0.00001 -0.00002 -0.00003 2.09436 D1 -3.13842 -0.00004 -0.00030 -0.00124 -0.00154 -3.13996 D2 -1.06519 -0.00000 -0.00031 -0.00089 -0.00120 -1.06640 D3 1.07052 -0.00001 -0.00034 -0.00088 -0.00121 1.06930 D4 -3.12659 0.00002 0.00028 0.00047 0.00075 -3.12584 D5 -0.00107 0.00002 0.00037 0.00076 0.00113 0.00006 D6 -3.13782 0.00000 0.00007 0.00018 0.00025 -3.13758 D7 0.01647 0.00002 -0.00004 0.00073 0.00068 0.01715 D8 0.01892 -0.00000 -0.00002 -0.00009 -0.00011 0.01881 D9 -3.10997 0.00001 -0.00013 0.00045 0.00032 -3.10965 D10 -3.12775 0.00000 -0.00006 -0.00012 -0.00018 -3.12792 D11 0.00158 -0.00000 -0.00004 -0.00032 -0.00036 0.00122 D12 -0.00278 0.00000 0.00004 0.00018 0.00022 -0.00257 D13 3.12654 -0.00000 0.00006 -0.00002 0.00004 3.12658 D14 -0.00392 0.00001 -0.00005 0.00020 0.00014 -0.00377 D15 -3.10603 -0.00001 -0.00001 -0.00059 -0.00060 -3.10663 D16 3.12462 -0.00001 0.00006 -0.00036 -0.00030 3.12432 D17 0.02251 -0.00002 0.00010 -0.00115 -0.00105 0.02146 D18 -0.02660 -0.00001 0.00011 -0.00038 -0.00027 -0.02687 D19 -3.12692 -0.00002 -0.00001 -0.00084 -0.00085 -3.12777 D20 3.07529 -0.00000 0.00007 0.00041 0.00047 3.07577 D21 -0.02503 -0.00000 -0.00005 -0.00005 -0.00010 -0.02513 D22 0.04318 0.00001 -0.00009 0.00047 0.00038 0.04356 D23 -3.11510 0.00000 -0.00013 0.00008 -0.00005 -3.11515 D24 -3.13681 0.00003 0.00002 0.00091 0.00093 -3.13588 D25 -0.01191 0.00001 -0.00003 0.00053 0.00051 -0.01141 D26 -0.55602 -0.00002 0.00013 -0.00021 -0.00008 -0.55610 D27 2.62663 -0.00003 0.00002 -0.00067 -0.00066 2.62597 D28 -0.02887 -0.00001 0.00002 -0.00037 -0.00036 -0.02923 D29 3.12478 -0.00001 -0.00000 -0.00018 -0.00018 3.12460 D30 3.12975 0.00000 0.00006 0.00002 0.00008 3.12983 D31 0.00022 0.00001 0.00004 0.00021 0.00025 0.00047 D32 3.09937 -0.00009 0.00010 -0.00148 -0.00137 3.09800 D33 -0.05717 -0.00008 0.00030 -0.00165 -0.00135 -0.05852 D34 -0.02329 0.00002 0.00277 -0.00019 0.00258 -0.02071 D35 3.11717 0.00002 0.00293 -0.00003 0.00290 3.12007 D36 3.13232 0.00001 0.00259 -0.00004 0.00255 3.13488 D37 -0.01041 0.00002 0.00275 0.00013 0.00288 -0.00753 D38 3.13839 0.00001 0.00010 0.00037 0.00046 3.13886 D39 -0.00231 0.00001 0.00005 0.00060 0.00064 -0.00167 D40 -0.00207 0.00000 -0.00006 0.00020 0.00014 -0.00193 D41 3.14041 0.00001 -0.00011 0.00043 0.00032 3.14074 D42 -3.13985 -0.00000 -0.00022 -0.00013 -0.00035 -3.14019 D43 0.00190 -0.00001 -0.00015 -0.00068 -0.00083 0.00107 D44 0.00064 0.00000 -0.00006 0.00003 -0.00003 0.00061 D45 -3.14080 -0.00001 0.00001 -0.00052 -0.00052 -3.14132 D46 0.00215 0.00000 0.00012 -0.00011 0.00001 0.00216 D47 -3.14098 0.00000 0.00018 -0.00010 0.00008 -3.14090 D48 -3.14036 -0.00001 0.00018 -0.00035 -0.00017 -3.14053 D49 -0.00030 -0.00001 0.00024 -0.00034 -0.00010 -0.00041 D50 -0.00078 -0.00001 -0.00006 -0.00022 -0.00028 -0.00106 D51 3.14009 0.00000 0.00003 0.00001 0.00003 3.14012 D52 -3.14083 -0.00001 -0.00012 -0.00023 -0.00035 -3.14118 D53 0.00004 -0.00000 -0.00003 -0.00000 -0.00003 0.00000 D54 -0.00065 0.00001 -0.00007 0.00045 0.00039 -0.00026 D55 3.14127 0.00001 -0.00005 0.00037 0.00032 -3.14159 D56 -3.14152 0.00000 -0.00015 0.00023 0.00007 -3.14145 D57 0.00040 0.00000 -0.00013 0.00014 0.00001 0.00041 D58 0.00071 -0.00001 0.00013 -0.00036 -0.00023 0.00048 D59 -3.14104 0.00000 0.00006 0.00020 0.00026 -3.14078 D60 -3.14121 -0.00001 0.00011 -0.00028 -0.00017 -3.14138 D61 0.00023 0.00001 0.00004 0.00028 0.00032 0.00055 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006881 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-9.318131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064300 0.176592 0.087255 2 8 0 -0.004749 -0.105229 1.475904 3 6 0 1.218042 -0.099746 2.083758 4 6 0 1.218096 -0.404571 3.453815 5 6 0 2.406119 -0.422108 4.169395 6 6 0 3.634493 -0.139662 3.537143 7 6 0 3.622214 0.126064 2.161282 8 6 0 2.431643 0.165286 1.436750 9 1 0 2.462472 0.389869 0.376661 10 1 0 4.569702 0.319165 1.667333 11 7 0 4.881592 -0.151771 4.184172 12 6 0 4.981601 0.173197 5.420082 13 6 0 6.253807 0.123592 6.150048 14 6 0 7.439798 -0.311299 5.531845 15 6 0 8.631296 -0.344673 6.247533 16 6 0 8.660164 0.051739 7.589933 17 6 0 7.488249 0.483697 8.212907 18 6 0 6.292791 0.519287 7.496203 19 1 0 5.378371 0.856436 7.979913 20 1 0 7.505367 0.792434 9.254651 21 1 0 9.593462 0.022777 8.146028 22 1 0 9.543683 -0.681446 5.762321 23 1 0 7.398722 -0.615804 4.491059 24 1 0 4.116348 0.523067 6.003775 25 1 0 2.388858 -0.692378 5.221360 26 1 0 0.271249 -0.636754 3.931718 27 1 0 -1.119996 0.121153 -0.184784 28 1 0 0.315303 1.182214 -0.137967 29 1 0 0.500323 -0.560367 -0.499343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418208 0.000000 3 C 2.388888 1.365553 0.000000 4 C 3.649112 2.344587 1.403558 0.000000 5 C 4.808875 3.628718 2.421843 1.386997 0.000000 6 C 5.067822 4.182580 2.820134 2.432302 1.410114 7 C 4.230192 3.698392 2.415997 2.780647 2.410787 8 C 2.837428 2.451676 1.400602 2.421979 2.795180 9 H 2.552219 2.746022 2.168527 3.412988 3.879087 10 H 4.898055 4.598082 3.403310 3.866338 3.389822 11 N 6.430739 5.586879 4.223274 3.744132 2.490234 12 C 7.341674 6.363784 5.036857 4.285322 2.924331 13 C 8.756640 7.814698 6.476382 5.736463 4.361821 14 C 9.284023 8.480236 7.116481 6.560219 5.215982 15 C 10.669308 9.869501 8.506077 7.922372 6.563344 16 C 11.507478 10.605975 9.258839 8.526433 7.144067 17 C 11.097816 10.093516 8.787625 7.921665 6.557325 18 C 9.768447 8.734588 7.445189 6.553391 5.201932 19 H 9.611394 8.497348 7.279235 6.275634 4.998900 20 H 11.904632 10.849725 9.578525 8.637840 7.303237 21 H 12.579342 11.688995 10.339912 9.609695 8.226143 22 H 11.191780 10.482268 9.120663 8.644145 7.317751 23 H 8.701613 8.010195 6.652985 6.270616 5.006702 24 H 7.252797 6.154658 4.914734 3.970223 2.680147 25 H 5.756051 4.483586 3.400966 2.139563 1.086266 26 H 3.943858 2.527789 2.144703 1.085735 2.158757 27 H 1.091592 2.013184 3.265196 4.356887 5.629165 28 H 1.098226 2.089144 2.719269 4.029122 5.049627 29 H 1.098183 2.088983 2.720239 4.020812 5.044629 6 7 8 9 10 6 C 0.000000 7 C 1.401340 0.000000 8 C 2.439569 1.394254 0.000000 9 H 3.412138 2.144637 1.084056 0.000000 10 H 2.140404 1.085821 2.155955 2.472094 0.000000 11 N 1.405008 2.399022 3.694740 4.543419 2.579445 12 C 2.336245 3.531279 4.729618 5.641724 3.778107 13 C 3.709094 4.778655 6.068431 6.912100 4.792619 14 C 4.299842 5.111353 6.486798 7.200092 4.854832 15 C 5.688258 6.481508 7.863803 8.547577 6.157553 16 C 6.459033 7.406532 8.756086 9.516145 7.202819 17 C 6.091204 7.190013 8.460907 9.309886 7.168649 18 C 4.814033 5.978962 7.193799 8.085541 6.081514 19 H 4.875605 6.121601 7.209291 8.156568 6.386805 20 H 6.967234 8.114111 9.341068 10.218197 8.149203 21 H 7.535086 8.454801 9.814600 10.552196 8.203628 22 H 6.337465 6.977345 8.367116 8.960837 6.520018 23 H 3.912299 4.498915 5.883092 6.504322 4.104990 24 H 2.599166 3.894423 4.880979 5.866640 4.364841 25 H 2.166492 3.399278 3.880810 4.964654 4.290735 26 H 3.422601 3.865915 3.396385 4.300447 4.951557 27 H 6.043669 5.290804 3.904544 3.636140 5.986836 28 H 5.125507 4.163852 2.827149 2.345846 4.701476 29 H 5.127693 4.158884 2.829315 2.349545 4.693389 11 12 13 14 15 11 N 0.000000 12 C 1.281827 0.000000 13 C 2.413186 1.467590 0.000000 14 C 2.895874 2.507979 1.406371 0.000000 15 C 4.284268 3.777981 2.425124 1.390320 0.000000 16 C 5.090995 4.272567 2.805171 2.420086 1.400005 17 C 4.840370 3.765576 2.430824 2.796866 2.419804 18 C 3.662151 2.479773 1.403648 2.421611 2.788227 19 H 3.958651 2.678988 2.156816 3.406776 3.876251 20 H 5.786663 4.632145 3.413548 3.883531 3.406389 21 H 6.158611 5.359354 3.891965 3.403503 2.159877 22 H 4.950374 4.654045 3.409061 2.148595 1.086874 23 H 2.577876 2.707042 2.147040 1.085194 2.162858 24 H 2.086135 1.100804 2.179383 3.458931 4.604036 25 H 2.753495 2.740625 4.057845 5.074802 6.335768 26 H 4.642650 5.005863 6.425738 7.352171 8.679786 27 H 7.428413 8.285332 9.721269 10.302278 11.690996 28 H 6.427395 7.326962 8.713533 9.226905 10.595364 29 H 6.426335 7.460533 8.819568 9.197476 10.567856 16 17 18 19 20 16 C 0.000000 17 C 1.395733 0.000000 18 C 2.414920 1.394292 0.000000 19 H 3.401439 2.155180 1.088030 0.000000 20 H 2.157191 1.086666 2.153390 2.480557 0.000000 21 H 1.086796 2.156118 3.400474 4.299951 2.486275 22 H 2.158317 3.404077 3.875100 4.963126 4.303885 23 H 3.411726 3.881890 3.397411 4.292017 4.968533 24 H 4.835733 4.031318 2.638988 2.368324 4.703849 25 H 6.744859 6.027959 4.678006 4.352658 6.682123 26 H 9.177715 8.465758 7.092316 6.685820 9.094429 27 H 12.494102 12.031397 10.682017 10.460961 12.804313 28 H 11.429573 11.030692 9.718559 9.572919 11.835127 29 H 11.506262 11.217150 9.932124 9.884354 12.084746 21 22 23 24 25 21 H 0.000000 22 H 2.486054 0.000000 23 H 4.310855 2.494249 0.000000 24 H 5.902399 5.564631 3.789369 0.000000 25 H 7.808422 7.175254 5.063392 2.252488 0.000000 26 H 10.251782 9.451514 7.149417 4.519224 2.480028 27 H 13.571673 12.236269 9.745520 8.116594 6.496174 28 H 12.492122 11.110789 8.650756 7.252822 6.044511 29 H 12.560560 11.000247 8.514404 7.519309 6.025813 26 27 28 29 26 H 0.000000 27 H 4.410847 0.000000 28 H 4.457906 1.785533 0.000000 29 H 4.437636 1.785736 1.789250 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941424 -0.453659 0.284595 2 8 0 5.014289 0.560612 -0.066102 3 6 0 3.684688 0.249369 -0.061354 4 6 0 2.815552 1.285978 -0.435543 5 6 0 1.444390 1.078445 -0.460131 6 6 0 0.897132 -0.174614 -0.115496 7 6 0 1.779912 -1.210052 0.219651 8 6 0 3.158452 -1.006584 0.266282 9 1 0 3.807317 -1.828953 0.545318 10 1 0 1.362124 -2.182766 0.461080 11 7 0 -0.475928 -0.472189 -0.129707 12 6 0 -1.345047 0.432281 0.134199 13 6 0 -2.789807 0.180417 0.078946 14 6 0 -3.303717 -1.074338 -0.294369 15 6 0 -4.677413 -1.284875 -0.334688 16 6 0 -5.560552 -0.249274 -0.006644 17 6 0 -5.060487 1.000022 0.363847 18 6 0 -3.683123 1.212421 0.406332 19 1 0 -3.291417 2.185393 0.695641 20 1 0 -5.741773 1.807107 0.619396 21 1 0 -6.633658 -0.417804 -0.040812 22 1 0 -5.066601 -2.257685 -0.623596 23 1 0 -2.604639 -1.865192 -0.546334 24 1 0 -1.055116 1.451510 0.432328 25 1 0 0.790863 1.883408 -0.784030 26 1 0 3.243599 2.243794 -0.715157 27 1 0 6.928928 0.006600 0.216984 28 1 0 5.778974 -0.813269 1.309481 29 1 0 5.890174 -1.304934 -0.407294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5341151 0.1733404 0.1642792 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7526139551 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000046 0.000004 -0.000000 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) = -671.274678259 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0096 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 0.000011583 -0.000005781 -0.000003112 2 8 0.000005666 0.000039603 0.000018010 3 6 -0.000007157 -0.000010728 -0.000013246 4 6 0.000009965 0.000003537 0.000017805 5 6 -0.000003843 -0.000004617 -0.000003523 6 6 0.000019401 -0.000007700 0.000034166 7 6 0.000010858 -0.000008195 -0.000011883 8 6 -0.000011409 0.000007647 -0.000008593 9 1 0.000003551 0.000000223 -0.000003879 10 1 0.000002362 -0.000004199 0.000003646 11 7 -0.000036436 0.000045449 0.000031002 12 6 -0.000014813 -0.000038037 -0.000077243 13 6 0.000015533 0.000005275 0.000019738 14 6 0.000000401 -0.000002627 0.000006466 15 6 0.000006771 -0.000002240 -0.000009553 16 6 -0.000003429 0.000008304 0.000003574 17 6 0.000007050 -0.000004902 0.000004036 18 6 -0.000008963 -0.000002369 -0.000008268 19 1 -0.000000801 0.000003790 0.000002242 20 1 -0.000003394 0.000001320 0.000000275 21 1 0.000001315 -0.000003665 -0.000000468 22 1 0.000000001 -0.000001380 -0.000000819 23 1 0.000000366 0.000001709 -0.000004300 24 1 0.000012384 0.000010029 0.000009445 25 1 -0.000010774 -0.000002485 -0.000001181 26 1 -0.000002709 -0.000010499 -0.000002942 27 1 0.000000355 -0.000012981 -0.000002861 28 1 -0.000003976 -0.000004122 0.000006713 29 1 0.000000142 -0.000000358 -0.000005248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077243 RMS 0.000014894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060653 RMS 0.000010526 Search for a local minimum. Step number 9 out of a maximum of 148 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 1 2 4 3 5 6 7 8 9 DE= -1.04D-06 DEPred=-9.32D-07 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-03 DXNew= 6.6336D-01 2.1533D-02 Trust test= 1.12D+00 RLast= 7.18D-03 DXMaxT set to 3.94D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00486 0.00650 0.01399 0.01757 0.01956 Eigenvalues --- 0.01997 0.02024 0.02069 0.02079 0.02090 Eigenvalues --- 0.02093 0.02096 0.02102 0.02113 0.02122 Eigenvalues --- 0.02124 0.02131 0.02133 0.02140 0.02157 Eigenvalues --- 0.02169 0.02266 0.03581 0.04518 0.10025 Eigenvalues --- 0.10615 0.15944 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16017 0.16086 0.16526 0.21909 Eigenvalues --- 0.21983 0.22000 0.22214 0.22999 0.23524 Eigenvalues --- 0.24274 0.24992 0.24996 0.25112 0.25579 Eigenvalues --- 0.30761 0.33612 0.33731 0.33895 0.34630 Eigenvalues --- 0.34838 0.34979 0.35065 0.35111 0.35163 Eigenvalues --- 0.35196 0.35241 0.35302 0.35953 0.36989 Eigenvalues --- 0.40990 0.41127 0.41699 0.41755 0.42515 Eigenvalues --- 0.44721 0.44804 0.45016 0.45712 0.45978 Eigenvalues --- 0.46917 0.47361 0.48900 0.49471 0.52281 Eigenvalues --- 0.70489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.67278429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13821 -0.07374 -0.07243 -0.02504 0.03299 Iteration 1 RMS(Cart)= 0.00156244 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68002 -0.00000 -0.00002 0.00002 0.00000 2.68002 R2 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R3 2.07535 -0.00001 -0.00009 0.00005 -0.00003 2.07531 R4 2.07527 0.00000 -0.00007 0.00006 -0.00001 2.07526 R5 2.58052 -0.00002 -0.00004 -0.00001 -0.00004 2.58048 R6 2.65234 0.00001 -0.00007 0.00009 0.00002 2.65236 R7 2.64676 -0.00000 -0.00011 0.00009 -0.00003 2.64673 R8 2.62104 -0.00001 -0.00005 0.00002 -0.00003 2.62101 R9 2.05174 0.00000 -0.00009 0.00008 -0.00001 2.05173 R10 2.66473 0.00001 -0.00007 0.00007 0.00001 2.66473 R11 2.05275 -0.00000 -0.00020 0.00017 -0.00003 2.05271 R12 2.64815 0.00001 -0.00007 0.00008 0.00001 2.64816 R13 2.65508 -0.00003 -0.00002 -0.00007 -0.00009 2.65499 R14 2.63476 0.00000 0.00001 0.00000 0.00001 2.63477 R15 2.05190 -0.00000 -0.00005 0.00004 -0.00001 2.05189 R16 2.04857 0.00000 -0.00009 0.00008 -0.00001 2.04856 R17 2.42230 -0.00006 -0.00023 0.00011 -0.00012 2.42219 R18 2.77334 0.00002 -0.00005 0.00009 0.00004 2.77339 R19 2.08022 -0.00000 -0.00042 0.00035 -0.00007 2.08015 R20 2.65766 0.00000 -0.00009 0.00008 -0.00001 2.65764 R21 2.65251 -0.00000 -0.00005 0.00004 -0.00002 2.65249 R22 2.62732 -0.00000 -0.00003 0.00003 -0.00001 2.62732 R23 2.05072 0.00000 -0.00005 0.00005 -0.00000 2.05072 R24 2.64563 0.00001 -0.00005 0.00005 0.00001 2.64563 R25 2.05389 0.00000 -0.00008 0.00007 -0.00001 2.05388 R26 2.63755 0.00000 -0.00010 0.00009 -0.00002 2.63754 R27 2.05375 0.00000 -0.00001 0.00001 0.00000 2.05375 R28 2.63483 0.00001 -0.00003 0.00003 0.00001 2.63484 R29 2.05350 0.00000 -0.00004 0.00003 -0.00001 2.05350 R30 2.05608 0.00000 -0.00010 0.00009 -0.00001 2.05607 A1 1.84890 -0.00000 0.00001 -0.00001 -0.00000 1.84890 A2 1.94792 -0.00001 0.00004 -0.00006 -0.00002 1.94790 A3 1.94774 0.00001 -0.00006 0.00006 0.00000 1.94774 A4 1.90676 0.00001 0.00008 -0.00002 0.00006 1.90682 A5 1.90714 -0.00001 -0.00007 0.00000 -0.00006 1.90707 A6 1.90417 0.00000 0.00001 0.00001 0.00002 1.90418 A7 2.06310 -0.00001 0.00000 -0.00005 -0.00005 2.06306 A8 2.01936 0.00000 0.00001 -0.00001 -0.00000 2.01936 A9 2.17855 -0.00001 0.00004 -0.00005 -0.00001 2.17854 A10 2.08517 0.00001 -0.00005 0.00006 0.00001 2.08518 A11 2.10178 0.00000 0.00005 -0.00003 0.00002 2.10181 A12 2.06698 -0.00000 -0.00007 0.00003 -0.00004 2.06694 A13 2.11435 0.00000 0.00002 -0.00001 0.00001 2.11436 A14 2.10865 -0.00001 0.00003 -0.00005 -0.00002 2.10863 A15 2.08193 -0.00001 -0.00007 -0.00001 -0.00008 2.08185 A16 2.09196 0.00001 0.00006 0.00005 0.00011 2.09207 A17 2.06073 0.00000 -0.00009 0.00008 -0.00001 2.06072 A18 2.17123 0.00003 0.00031 -0.00008 0.00023 2.17146 A19 2.05054 -0.00004 -0.00021 -0.00001 -0.00022 2.05032 A20 2.12119 0.00000 0.00008 -0.00004 0.00004 2.12123 A21 2.06316 -0.00001 -0.00009 0.00002 -0.00007 2.06309 A22 2.09870 0.00000 0.00002 0.00002 0.00003 2.09874 A23 2.08808 -0.00001 -0.00001 -0.00003 -0.00005 2.08804 A24 2.11248 0.00001 -0.00001 0.00005 0.00004 2.11252 A25 2.08255 0.00000 0.00002 -0.00002 0.00000 2.08256 A26 2.10724 0.00006 0.00035 -0.00005 0.00030 2.10755 A27 2.13962 -0.00000 0.00008 -0.00008 -0.00000 2.13961 A28 2.12999 0.00002 -0.00002 0.00014 0.00012 2.13011 A29 2.01350 -0.00002 -0.00006 -0.00006 -0.00012 2.01337 A30 2.12098 -0.00000 0.00002 -0.00002 0.00000 2.12098 A31 2.08468 -0.00000 0.00004 -0.00003 0.00001 2.08469 A32 2.07753 0.00000 -0.00006 0.00005 -0.00001 2.07752 A33 2.09885 0.00000 0.00001 0.00000 0.00001 2.09886 A34 2.06739 -0.00000 -0.00005 0.00003 -0.00002 2.06737 A35 2.11695 -0.00000 0.00004 -0.00003 0.00001 2.11695 A36 2.09955 -0.00001 0.00004 -0.00004 -0.00001 2.09954 A37 2.09099 0.00000 -0.00001 0.00001 0.00000 2.09099 A38 2.09265 0.00000 -0.00003 0.00003 0.00001 2.09265 A39 2.09243 0.00000 -0.00004 0.00003 -0.00000 2.09242 A40 2.09531 -0.00000 0.00003 -0.00004 -0.00001 2.09530 A41 2.09545 0.00000 0.00001 0.00000 0.00001 2.09546 A42 2.09252 0.00000 -0.00001 0.00001 0.00000 2.09252 A43 2.09739 0.00000 -0.00002 0.00003 0.00001 2.09740 A44 2.09328 -0.00000 0.00003 -0.00004 -0.00002 2.09326 A45 2.10550 -0.00000 0.00006 -0.00005 0.00000 2.10551 A46 2.08332 0.00000 -0.00004 0.00005 0.00001 2.08333 A47 2.09436 -0.00000 -0.00002 0.00000 -0.00001 2.09435 D1 -3.13996 -0.00001 -0.00045 -0.00041 -0.00087 -3.14083 D2 -1.06640 -0.00001 -0.00033 -0.00047 -0.00080 -1.06720 D3 1.06930 -0.00001 -0.00034 -0.00045 -0.00079 1.06852 D4 -3.12584 0.00002 0.00013 0.00070 0.00082 -3.12502 D5 0.00006 0.00001 0.00022 0.00051 0.00073 0.00080 D6 -3.13758 -0.00000 0.00003 -0.00010 -0.00007 -3.13765 D7 0.01715 0.00000 0.00015 0.00000 0.00015 0.01730 D8 0.01881 0.00000 -0.00006 0.00007 0.00002 0.01882 D9 -3.10965 0.00001 0.00006 0.00018 0.00024 -3.10941 D10 -3.12792 0.00000 -0.00004 0.00013 0.00008 -3.12784 D11 0.00122 0.00000 -0.00011 0.00013 0.00002 0.00123 D12 -0.00257 -0.00000 0.00005 -0.00007 -0.00001 -0.00258 D13 3.12658 -0.00000 -0.00001 -0.00007 -0.00008 3.12650 D14 -0.00377 0.00000 0.00002 0.00002 0.00003 -0.00374 D15 -3.10663 0.00000 -0.00027 0.00022 -0.00005 -3.10668 D16 3.12432 -0.00001 -0.00010 -0.00009 -0.00019 3.12413 D17 0.02146 -0.00000 -0.00038 0.00011 -0.00027 0.02119 D18 -0.02687 -0.00000 0.00002 -0.00011 -0.00009 -0.02696 D19 -3.12777 0.00000 -0.00025 0.00024 -0.00000 -3.12777 D20 3.07577 -0.00001 0.00031 -0.00031 -0.00001 3.07576 D21 -0.02513 0.00000 0.00003 0.00004 0.00008 -0.02506 D22 0.04356 0.00000 -0.00002 0.00012 0.00010 0.04366 D23 -3.11515 0.00000 -0.00008 0.00020 0.00011 -3.11504 D24 -3.13588 -0.00000 0.00024 -0.00021 0.00003 -3.13585 D25 -0.01141 -0.00000 0.00018 -0.00014 0.00004 -0.01137 D26 -0.55610 0.00000 0.00162 -0.00009 0.00153 -0.55456 D27 2.62597 0.00001 0.00135 0.00026 0.00162 2.62759 D28 -0.02923 -0.00000 -0.00002 -0.00003 -0.00005 -0.02928 D29 3.12460 0.00000 0.00005 -0.00003 0.00002 3.12462 D30 3.12983 -0.00000 0.00005 -0.00011 -0.00006 3.12977 D31 0.00047 0.00000 0.00011 -0.00011 0.00001 0.00048 D32 3.09800 -0.00001 0.00006 -0.00018 -0.00012 3.09787 D33 -0.05852 -0.00001 -0.00011 -0.00013 -0.00024 -0.05876 D34 -0.02071 0.00000 0.00045 0.00003 0.00048 -0.02023 D35 3.12007 0.00000 0.00076 -0.00015 0.00061 3.12068 D36 3.13488 0.00000 0.00061 -0.00002 0.00059 3.13547 D37 -0.00753 0.00000 0.00092 -0.00020 0.00072 -0.00681 D38 3.13886 0.00000 0.00029 -0.00017 0.00012 3.13898 D39 -0.00167 0.00000 0.00033 -0.00015 0.00018 -0.00149 D40 -0.00193 -0.00000 -0.00002 0.00001 -0.00001 -0.00193 D41 3.14074 0.00000 0.00002 0.00003 0.00005 3.14079 D42 -3.14019 -0.00000 -0.00028 0.00012 -0.00016 -3.14036 D43 0.00107 -0.00000 -0.00037 0.00019 -0.00018 0.00089 D44 0.00061 -0.00000 0.00002 -0.00006 -0.00004 0.00057 D45 -3.14132 -0.00000 -0.00007 0.00001 -0.00006 -3.14137 D46 0.00216 0.00000 0.00005 -0.00000 0.00004 0.00221 D47 -3.14090 -0.00000 0.00002 -0.00001 0.00001 -3.14089 D48 -3.14053 -0.00000 0.00001 -0.00002 -0.00001 -3.14054 D49 -0.00041 -0.00000 -0.00002 -0.00002 -0.00005 -0.00045 D50 -0.00106 -0.00000 -0.00008 0.00004 -0.00004 -0.00109 D51 3.14012 -0.00000 0.00000 -0.00008 -0.00008 3.14004 D52 -3.14118 0.00000 -0.00005 0.00005 -0.00001 -3.14119 D53 0.00000 -0.00000 0.00003 -0.00008 -0.00005 -0.00005 D54 -0.00026 -0.00000 0.00008 -0.00009 -0.00001 -0.00027 D55 -3.14159 -0.00000 0.00008 -0.00007 0.00001 -3.14158 D56 -3.14145 0.00000 -0.00000 0.00004 0.00004 -3.14141 D57 0.00041 0.00000 -0.00000 0.00006 0.00006 0.00047 D58 0.00048 0.00000 -0.00005 0.00010 0.00005 0.00053 D59 -3.14078 0.00000 0.00004 0.00003 0.00007 -3.14071 D60 -3.14138 0.00000 -0.00005 0.00007 0.00002 -3.14136 D61 0.00055 0.00000 0.00004 0.00001 0.00004 0.00059 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005774 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-8.108094D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063811 0.175233 0.086602 2 8 0 -0.004791 -0.104563 1.475682 3 6 0 1.217860 -0.098983 2.083765 4 6 0 1.217548 -0.402775 3.454063 5 6 0 2.405400 -0.420212 4.169897 6 6 0 3.633992 -0.138649 3.537669 7 6 0 3.622062 0.125974 2.161590 8 6 0 2.431658 0.165100 1.436769 9 1 0 2.462805 0.388801 0.376506 10 1 0 4.569747 0.318276 1.667720 11 7 0 4.881065 -0.150636 4.184643 12 6 0 4.981345 0.173543 5.420675 13 6 0 6.253788 0.123739 6.150262 14 6 0 7.439807 -0.309957 5.531289 15 6 0 8.631487 -0.343694 6.246651 16 6 0 8.660498 0.051117 7.589523 17 6 0 7.488559 0.481871 8.213265 18 6 0 6.292929 0.517870 7.496861 19 1 0 5.378508 0.854143 7.981167 20 1 0 7.505772 0.789378 9.255368 21 1 0 9.593926 0.021804 8.145383 22 1 0 9.543888 -0.679526 5.760830 23 1 0 7.398605 -0.613212 4.490143 24 1 0 4.116310 0.522961 6.004895 25 1 0 2.387723 -0.689646 5.222051 26 1 0 0.270537 -0.634447 3.931880 27 1 0 -1.119384 0.119211 -0.185797 28 1 0 0.315766 1.180558 -0.139906 29 1 0 0.501121 -0.562519 -0.498697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418208 0.000000 3 C 2.388836 1.365529 0.000000 4 C 3.649078 2.344576 1.403569 0.000000 5 C 4.808831 3.628697 2.421855 1.386980 0.000000 6 C 5.067755 4.182546 2.820125 2.432273 1.410116 7 C 4.230090 3.698334 2.415957 2.780602 2.410785 8 C 2.837326 2.451635 1.400589 2.421987 2.795222 9 H 2.552145 2.746019 2.168537 3.413006 3.879125 10 H 4.897985 4.598050 3.403285 3.866287 3.389787 11 N 6.430547 5.586787 4.223202 3.744153 2.490343 12 C 7.342067 6.364108 5.037168 4.285542 2.924464 13 C 8.756865 7.814961 6.476617 5.736760 4.362089 14 C 9.283551 8.480104 7.116358 6.560487 5.216397 15 C 10.668819 9.869378 8.505961 7.922659 6.563759 16 C 11.507511 10.606155 9.258983 8.526755 7.144386 17 C 11.098422 10.094019 8.788050 7.922006 6.557521 18 C 9.769211 8.735175 7.445699 6.553723 5.202074 19 H 9.612696 8.498256 7.280027 6.275994 4.998914 20 H 11.905547 10.850401 9.579087 8.638178 7.303350 21 H 12.579323 11.689150 10.340033 9.610018 8.226468 22 H 11.190861 10.481906 9.120339 8.644403 7.318219 23 H 8.700602 8.009742 6.652571 6.270822 5.007186 24 H 7.254000 6.155569 4.915596 3.970711 2.680300 25 H 5.755943 4.483495 3.400927 2.139483 1.086248 26 H 3.943798 2.527745 2.144685 1.085731 2.158746 27 H 1.091592 2.013183 3.265154 4.356869 5.629134 28 H 1.098209 2.089119 2.719506 4.029488 5.050093 29 H 1.098180 2.088982 2.719870 4.020336 5.044036 6 7 8 9 10 6 C 0.000000 7 C 1.401343 0.000000 8 C 2.439601 1.394258 0.000000 9 H 3.412160 2.144639 1.084052 0.000000 10 H 2.140357 1.085815 2.155974 2.472127 0.000000 11 N 1.404960 2.398823 3.694604 4.543224 2.579089 12 C 2.336351 3.531509 4.729956 5.642076 3.778232 13 C 3.709153 4.778650 6.068558 6.912168 4.792392 14 C 4.299778 5.110782 6.486319 7.199347 4.853770 15 C 5.688197 6.480946 7.863315 8.546800 6.156505 16 C 6.459047 7.406342 8.756017 9.515936 7.202317 17 C 6.091299 7.190218 8.461293 9.310298 7.168709 18 C 4.814162 5.979317 7.194343 8.086158 6.081783 19 H 4.875823 6.122321 7.210261 8.157741 6.387556 20 H 6.967352 8.114494 9.341673 10.218912 8.149515 21 H 7.535090 8.454572 9.814485 10.551920 8.203072 22 H 6.337339 6.976488 8.366284 8.959576 6.518531 23 H 3.912126 4.497870 5.882127 6.502935 4.103191 24 H 2.599531 3.895238 4.881997 5.867780 4.365615 25 H 2.166547 3.399301 3.880835 4.964674 4.290735 26 H 3.422579 3.865862 3.396366 4.300437 4.951496 27 H 6.043615 5.290707 3.904450 3.636061 5.986766 28 H 5.125962 4.164207 2.827377 2.345919 4.701850 29 H 5.127066 4.158295 2.828857 2.349297 4.692854 11 12 13 14 15 11 N 0.000000 12 C 1.281766 0.000000 13 C 2.413152 1.467613 0.000000 14 C 2.895858 2.507996 1.406365 0.000000 15 C 4.284251 3.778003 2.425127 1.390318 0.000000 16 C 5.090975 4.272593 2.805174 2.420081 1.400008 17 C 4.840339 3.765600 2.430823 2.796849 2.419796 18 C 3.662109 2.479790 1.403638 2.421591 2.788221 19 H 3.958614 2.679006 2.156808 3.406756 3.876240 20 H 5.786619 4.632154 3.413536 3.883511 3.406387 21 H 6.158591 5.359380 3.891969 3.403495 2.159875 22 H 4.950354 4.654055 3.409055 2.148588 1.086867 23 H 2.577850 2.707032 2.147021 1.085194 2.162859 24 H 2.086121 1.100769 2.179294 3.458857 4.603951 25 H 2.753816 2.740697 4.058278 5.075760 6.336724 26 H 4.642729 5.006103 6.426146 7.352675 8.680333 27 H 7.428254 8.285794 9.721591 10.301893 11.690601 28 H 6.427734 7.328149 8.714538 9.226920 10.595408 29 H 6.425515 7.460105 8.818888 9.196189 10.566478 16 17 18 19 20 16 C 0.000000 17 C 1.395724 0.000000 18 C 2.414918 1.394296 0.000000 19 H 3.401426 2.155173 1.088025 0.000000 20 H 2.157189 1.086663 2.153382 2.480531 0.000000 21 H 1.086796 2.156117 3.400477 4.299942 2.486287 22 H 2.158318 3.404065 3.875087 4.963107 4.303882 23 H 3.411725 3.881873 3.397384 4.291990 4.968513 24 H 4.835631 4.031209 2.638874 2.368223 4.703723 25 H 6.745469 6.028129 4.677978 4.352103 6.682034 26 H 9.178224 8.466183 7.092681 6.686104 9.094802 27 H 12.494252 12.032142 10.682909 10.462410 12.805391 28 H 11.430410 11.032342 9.720383 9.575476 11.837246 29 H 11.505273 11.216654 9.931829 9.884530 12.084476 21 22 23 24 25 21 H 0.000000 22 H 2.486053 0.000000 23 H 4.310853 2.494250 0.000000 24 H 5.902298 5.564544 3.789304 0.000000 25 H 7.809058 7.176425 5.064629 2.251948 0.000000 26 H 10.252309 9.452097 7.149927 4.519618 2.479932 27 H 13.571774 12.235429 9.744588 8.117892 6.496066 28 H 12.492917 11.110213 8.649946 7.255008 6.044936 29 H 12.559485 10.998501 8.512719 7.519612 6.025147 26 27 28 29 26 H 0.000000 27 H 4.410799 0.000000 28 H 4.458221 1.785559 0.000000 29 H 4.437157 1.785693 1.789247 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941475 -0.454693 0.282757 2 8 0 5.014434 0.560409 -0.065778 3 6 0 3.684793 0.249438 -0.060935 4 6 0 2.815758 1.286574 -0.433939 5 6 0 1.444564 1.079355 -0.458416 6 6 0 0.897147 -0.173919 -0.114806 7 6 0 1.779825 -1.209854 0.219083 8 6 0 3.158423 -1.006728 0.265607 9 1 0 3.807176 -1.829519 0.543642 10 1 0 1.361853 -2.182709 0.459600 11 7 0 -0.475862 -0.471509 -0.128876 12 6 0 -1.345245 0.432804 0.134400 13 6 0 -2.789945 0.180497 0.078997 14 6 0 -3.303419 -1.074752 -0.293233 15 6 0 -4.677045 -1.285667 -0.333865 16 6 0 -5.560558 -0.249927 -0.007264 17 6 0 -5.060931 0.999859 0.362135 18 6 0 -3.683629 1.212614 0.404980 19 1 0 -3.292277 2.185957 0.693501 20 1 0 -5.742492 1.807058 0.616577 21 1 0 -6.633610 -0.418733 -0.041746 22 1 0 -5.065881 -2.258864 -0.621918 23 1 0 -2.604043 -1.865700 -0.544071 24 1 0 -1.055797 1.452234 0.432182 25 1 0 0.791213 1.884819 -0.781365 26 1 0 3.243969 2.244494 -0.712931 27 1 0 6.929119 0.005187 0.214608 28 1 0 5.779910 -0.815430 1.307368 29 1 0 5.889141 -1.305114 -0.410095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5343742 0.1733416 0.1642675 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7522177636 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000059 0.000004 -0.000007 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) = -671.274678351 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0096 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 -0.000000491 -0.000016673 -0.000004782 2 8 -0.000001131 0.000032282 0.000011603 3 6 -0.000004246 -0.000017755 -0.000008347 4 6 0.000005542 -0.000003099 0.000009510 5 6 -0.000006807 0.000004958 -0.000004814 6 6 0.000020512 -0.000001620 0.000015054 7 6 -0.000003957 0.000002411 -0.000014515 8 6 0.000005057 0.000004932 -0.000002634 9 1 0.000001622 0.000002026 -0.000004915 10 1 0.000003558 -0.000001543 0.000000975 11 7 -0.000017523 -0.000000232 -0.000017194 12 6 0.000013003 -0.000001905 -0.000013457 13 6 0.000005371 -0.000001863 0.000011906 14 6 0.000003539 -0.000000884 -0.000000987 15 6 0.000001158 -0.000002127 -0.000005039 16 6 0.000002568 0.000001936 0.000001194 17 6 -0.000000250 -0.000000599 0.000003185 18 6 -0.000003708 0.000004030 -0.000004622 19 1 -0.000005124 0.000002275 0.000004519 20 1 -0.000001995 0.000001393 0.000002388 21 1 0.000001407 -0.000000971 -0.000000425 22 1 0.000004421 -0.000002190 -0.000002817 23 1 0.000000843 -0.000001690 -0.000003828 24 1 -0.000014657 0.000007851 0.000019646 25 1 -0.000004029 -0.000007704 0.000009683 26 1 -0.000005351 -0.000003519 0.000001894 27 1 -0.000000470 -0.000003458 -0.000001040 28 1 -0.000002814 0.000004427 0.000001176 29 1 0.000003952 -0.000000689 -0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032282 RMS 0.000007882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024458 RMS 0.000005338 Search for a local minimum. Step number 10 out of a maximum of 148 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 1 2 4 3 5 6 7 8 9 10 DE= -9.13D-08 DEPred=-8.11D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.23D-03 DXMaxT set to 3.94D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00541 0.00698 0.01076 0.01761 0.01877 Eigenvalues --- 0.01960 0.02016 0.02037 0.02076 0.02081 Eigenvalues --- 0.02094 0.02097 0.02102 0.02109 0.02119 Eigenvalues --- 0.02123 0.02129 0.02132 0.02137 0.02158 Eigenvalues --- 0.02255 0.02269 0.03613 0.04548 0.10023 Eigenvalues --- 0.10643 0.15820 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16009 0.16018 0.16079 0.16451 0.21837 Eigenvalues --- 0.21989 0.22001 0.22217 0.23007 0.23558 Eigenvalues --- 0.24253 0.24990 0.25003 0.25357 0.25593 Eigenvalues --- 0.29311 0.33716 0.33777 0.34078 0.34630 Eigenvalues --- 0.34832 0.34979 0.35082 0.35112 0.35163 Eigenvalues --- 0.35207 0.35260 0.35311 0.36045 0.37304 Eigenvalues --- 0.40935 0.41131 0.41703 0.41749 0.42538 Eigenvalues --- 0.44721 0.44806 0.45009 0.45729 0.45966 Eigenvalues --- 0.46920 0.47400 0.49247 0.49665 0.52341 Eigenvalues --- 0.73961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-5.38783246D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.27014 -0.08719 -0.19185 -0.00667 0.01557 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00053920 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68002 0.00000 -0.00001 0.00002 0.00001 2.68003 R2 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R3 2.07531 0.00000 -0.00005 0.00004 -0.00000 2.07531 R4 2.07526 0.00000 -0.00003 0.00003 0.00000 2.07526 R5 2.58048 -0.00000 -0.00002 0.00001 -0.00001 2.58046 R6 2.65236 0.00001 -0.00002 0.00004 0.00002 2.65238 R7 2.64673 0.00001 -0.00004 0.00004 0.00000 2.64673 R8 2.62101 -0.00000 -0.00003 0.00002 -0.00001 2.62100 R9 2.05173 0.00001 -0.00003 0.00004 0.00001 2.05174 R10 2.66473 0.00001 -0.00002 0.00004 0.00001 2.66475 R11 2.05271 0.00001 -0.00009 0.00009 0.00001 2.05272 R12 2.64816 0.00001 -0.00002 0.00005 0.00002 2.64818 R13 2.65499 -0.00001 -0.00004 -0.00001 -0.00005 2.65494 R14 2.63477 -0.00000 0.00001 -0.00000 0.00000 2.63477 R15 2.05189 0.00000 -0.00002 0.00002 -0.00000 2.05189 R16 2.04856 0.00001 -0.00004 0.00004 0.00000 2.04857 R17 2.42219 0.00001 -0.00014 0.00011 -0.00003 2.42216 R18 2.77339 0.00001 0.00001 0.00002 0.00003 2.77342 R19 2.08015 0.00002 -0.00018 0.00020 0.00002 2.08017 R20 2.65764 0.00001 -0.00004 0.00004 0.00001 2.65765 R21 2.65249 0.00000 -0.00003 0.00002 -0.00001 2.65249 R22 2.62732 0.00000 -0.00001 0.00001 -0.00000 2.62732 R23 2.05072 0.00000 -0.00001 0.00002 0.00001 2.05073 R24 2.64563 0.00001 -0.00001 0.00002 0.00001 2.64564 R25 2.05388 0.00001 -0.00004 0.00004 0.00000 2.05389 R26 2.63754 0.00001 -0.00004 0.00004 0.00000 2.63754 R27 2.05375 0.00000 -0.00000 0.00001 0.00000 2.05375 R28 2.63484 0.00000 -0.00000 0.00001 0.00001 2.63485 R29 2.05350 0.00000 -0.00002 0.00002 0.00000 2.05350 R30 2.05607 0.00001 -0.00004 0.00005 0.00001 2.05608 A1 1.84890 -0.00000 0.00001 -0.00001 -0.00000 1.84890 A2 1.94790 -0.00000 0.00000 -0.00001 -0.00001 1.94789 A3 1.94774 0.00000 -0.00002 0.00003 0.00001 1.94775 A4 1.90682 -0.00000 0.00007 -0.00005 0.00001 1.90684 A5 1.90707 -0.00000 -0.00007 0.00005 -0.00002 1.90705 A6 1.90418 0.00000 0.00001 -0.00000 0.00001 1.90419 A7 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 A8 2.01936 -0.00000 -0.00000 -0.00000 -0.00001 2.01935 A9 2.17854 -0.00000 0.00001 -0.00001 0.00000 2.17854 A10 2.08518 0.00000 -0.00001 0.00002 0.00001 2.08519 A11 2.10181 0.00000 0.00003 -0.00001 0.00001 2.10182 A12 2.06694 -0.00000 -0.00004 0.00002 -0.00002 2.06692 A13 2.11436 -0.00000 0.00001 -0.00001 0.00001 2.11437 A14 2.10863 -0.00000 -0.00000 -0.00001 -0.00001 2.10861 A15 2.08185 -0.00000 -0.00005 0.00001 -0.00003 2.08181 A16 2.09207 0.00001 0.00006 -0.00001 0.00005 2.09211 A17 2.06072 -0.00000 -0.00002 0.00002 -0.00000 2.06071 A18 2.17146 0.00001 0.00017 -0.00009 0.00008 2.17154 A19 2.05032 -0.00001 -0.00014 0.00007 -0.00008 2.05025 A20 2.12123 0.00000 0.00003 -0.00001 0.00002 2.12125 A21 2.06309 -0.00000 -0.00005 0.00001 -0.00004 2.06305 A22 2.09874 0.00000 0.00002 -0.00000 0.00002 2.09875 A23 2.08804 -0.00000 -0.00002 -0.00001 -0.00002 2.08802 A24 2.11252 0.00000 0.00002 0.00000 0.00002 2.11255 A25 2.08256 0.00000 -0.00001 0.00001 -0.00000 2.08256 A26 2.10755 0.00002 0.00026 -0.00012 0.00014 2.10769 A27 2.13961 -0.00000 0.00003 -0.00003 -0.00000 2.13961 A28 2.13011 0.00001 0.00004 0.00003 0.00006 2.13017 A29 2.01337 -0.00001 -0.00007 0.00001 -0.00006 2.01331 A30 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A31 2.08469 -0.00000 0.00002 -0.00002 -0.00000 2.08469 A32 2.07752 0.00000 -0.00002 0.00003 0.00001 2.07752 A33 2.09886 0.00000 0.00001 -0.00001 0.00000 2.09886 A34 2.06737 0.00000 -0.00002 0.00002 -0.00000 2.06737 A35 2.11695 -0.00000 0.00001 -0.00001 -0.00000 2.11695 A36 2.09954 -0.00000 0.00000 -0.00001 -0.00001 2.09953 A37 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A38 2.09265 0.00000 -0.00000 0.00001 0.00001 2.09266 A39 2.09242 0.00000 -0.00001 0.00001 0.00000 2.09243 A40 2.09530 -0.00000 0.00000 -0.00001 -0.00001 2.09529 A41 2.09546 0.00000 0.00001 -0.00000 0.00000 2.09547 A42 2.09252 0.00000 -0.00000 0.00000 0.00000 2.09252 A43 2.09740 0.00000 0.00000 0.00001 0.00001 2.09742 A44 2.09326 -0.00000 -0.00000 -0.00001 -0.00001 2.09325 A45 2.10551 -0.00000 0.00002 -0.00002 -0.00001 2.10550 A46 2.08333 0.00000 -0.00001 0.00002 0.00001 2.08334 A47 2.09435 0.00000 -0.00001 0.00000 -0.00001 2.09434 D1 -3.14083 -0.00001 -0.00049 -0.00017 -0.00066 -3.14149 D2 -1.06720 -0.00001 -0.00041 -0.00025 -0.00065 -1.06785 D3 1.06852 -0.00001 -0.00040 -0.00024 -0.00064 1.06787 D4 -3.12502 0.00001 0.00032 0.00037 0.00069 -3.12432 D5 0.00080 0.00001 0.00035 0.00036 0.00072 0.00151 D6 -3.13765 0.00000 0.00001 0.00002 0.00003 -3.13762 D7 0.01730 0.00000 0.00018 -0.00004 0.00014 0.01744 D8 0.01882 0.00000 -0.00002 0.00003 0.00001 0.01883 D9 -3.10941 0.00000 0.00015 -0.00003 0.00012 -3.10930 D10 -3.12784 -0.00000 -0.00000 -0.00002 -0.00002 -3.12786 D11 0.00123 -0.00000 -0.00006 0.00004 -0.00002 0.00121 D12 -0.00258 -0.00000 0.00003 -0.00003 0.00000 -0.00258 D13 3.12650 0.00000 -0.00003 0.00003 0.00000 3.12650 D14 -0.00374 0.00000 0.00005 -0.00004 0.00000 -0.00374 D15 -3.10668 0.00000 -0.00014 0.00019 0.00005 -3.10663 D16 3.12413 -0.00000 -0.00012 0.00001 -0.00011 3.12402 D17 0.02119 0.00000 -0.00031 0.00025 -0.00006 0.02113 D18 -0.02696 -0.00000 -0.00009 0.00006 -0.00003 -0.02699 D19 -3.12777 0.00000 -0.00016 0.00018 0.00001 -3.12776 D20 3.07576 -0.00000 0.00009 -0.00017 -0.00008 3.07568 D21 -0.02506 -0.00000 0.00002 -0.00006 -0.00004 -0.02509 D22 0.04366 0.00000 0.00011 -0.00007 0.00004 0.04370 D23 -3.11504 0.00000 0.00004 0.00001 0.00005 -3.11499 D24 -3.13585 -0.00000 0.00018 -0.00018 0.00001 -3.13585 D25 -0.01137 -0.00000 0.00011 -0.00010 0.00002 -0.01135 D26 -0.55456 -0.00000 0.00051 -0.00020 0.00032 -0.55424 D27 2.62759 -0.00000 0.00044 -0.00008 0.00035 2.62794 D28 -0.02928 -0.00000 -0.00008 0.00005 -0.00003 -0.02930 D29 3.12462 -0.00000 -0.00002 -0.00001 -0.00003 3.12459 D30 3.12977 -0.00000 -0.00001 -0.00003 -0.00004 3.12973 D31 0.00048 -0.00000 0.00005 -0.00008 -0.00004 0.00044 D32 3.09787 -0.00000 -0.00023 0.00019 -0.00004 3.09783 D33 -0.05876 -0.00000 -0.00038 0.00032 -0.00006 -0.05882 D34 -0.02023 -0.00000 0.00014 -0.00000 0.00014 -0.02009 D35 3.12068 -0.00000 0.00023 -0.00006 0.00017 3.12085 D36 3.13547 -0.00000 0.00028 -0.00013 0.00015 3.13562 D37 -0.00681 -0.00000 0.00038 -0.00019 0.00019 -0.00662 D38 3.13898 -0.00000 0.00013 -0.00008 0.00005 3.13902 D39 -0.00149 -0.00000 0.00018 -0.00014 0.00005 -0.00144 D40 -0.00193 0.00000 0.00004 -0.00003 0.00001 -0.00192 D41 3.14079 0.00000 0.00009 -0.00008 0.00001 3.14080 D42 -3.14036 -0.00000 -0.00010 0.00003 -0.00007 -3.14042 D43 0.00089 0.00000 -0.00021 0.00016 -0.00005 0.00084 D44 0.00057 -0.00000 -0.00001 -0.00002 -0.00003 0.00054 D45 -3.14137 0.00000 -0.00011 0.00010 -0.00002 -3.14139 D46 0.00221 -0.00000 -0.00000 0.00001 0.00001 0.00222 D47 -3.14089 -0.00000 -0.00001 0.00001 -0.00000 -3.14089 D48 -3.14054 0.00000 -0.00006 0.00007 0.00001 -3.14054 D49 -0.00045 -0.00000 -0.00007 0.00006 -0.00000 -0.00046 D50 -0.00109 0.00000 -0.00006 0.00005 -0.00001 -0.00110 D51 3.14004 -0.00000 -0.00002 -0.00001 -0.00004 3.14001 D52 -3.14119 0.00000 -0.00005 0.00005 0.00000 -3.14118 D53 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D54 -0.00027 -0.00000 0.00008 -0.00009 -0.00001 -0.00029 D55 -3.14158 -0.00000 0.00007 -0.00007 -0.00000 -3.14158 D56 -3.14141 0.00000 0.00005 -0.00003 0.00001 -3.14140 D57 0.00047 0.00000 0.00004 -0.00001 0.00002 0.00050 D58 0.00053 0.00000 -0.00005 0.00008 0.00003 0.00056 D59 -3.14071 -0.00000 0.00006 -0.00004 0.00002 -3.14070 D60 -3.14136 0.00000 -0.00004 0.00006 0.00002 -3.14133 D61 0.00059 -0.00000 0.00006 -0.00006 0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001992 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-2.400970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063632 0.174633 0.086307 2 8 0 -0.004821 -0.104145 1.475605 3 6 0 1.217782 -0.098605 2.083769 4 6 0 1.217337 -0.402225 3.454116 5 6 0 2.405114 -0.419657 4.170063 6 6 0 3.633783 -0.138254 3.537897 7 6 0 3.621982 0.126166 2.161766 8 6 0 2.431650 0.165301 1.436827 9 1 0 2.462916 0.388869 0.376537 10 1 0 4.569743 0.318292 1.667974 11 7 0 4.880830 -0.150232 4.184864 12 6 0 4.981247 0.173728 5.420927 13 6 0 6.253789 0.123809 6.150364 14 6 0 7.439773 -0.309613 5.531123 15 6 0 8.631531 -0.343522 6.246346 16 6 0 8.660648 0.050835 7.589355 17 6 0 7.488746 0.481313 8.213360 18 6 0 6.293040 0.517507 7.497083 19 1 0 5.378654 0.853582 7.981600 20 1 0 7.506034 0.788467 9.255568 21 1 0 9.594131 0.021358 8.145115 22 1 0 9.543902 -0.679140 5.760317 23 1 0 7.398477 -0.612520 4.489877 24 1 0 4.116310 0.523062 6.005365 25 1 0 2.387289 -0.689009 5.222239 26 1 0 0.270270 -0.633868 3.931845 27 1 0 -1.119138 0.118157 -0.186262 28 1 0 0.315757 1.179882 -0.140841 29 1 0 0.501577 -0.563413 -0.498356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418212 0.000000 3 C 2.388836 1.365523 0.000000 4 C 3.649080 2.344574 1.403580 0.000000 5 C 4.808841 3.628697 2.421870 1.386975 0.000000 6 C 5.067767 4.182542 2.820129 2.432265 1.410124 7 C 4.230086 3.698319 2.415943 2.780591 2.410798 8 C 2.837327 2.451631 1.400591 2.422003 2.795256 9 H 2.552171 2.746041 2.168555 3.413032 3.879161 10 H 4.898007 4.598054 3.403283 3.866275 3.389784 11 N 6.430506 5.586752 4.223172 3.744152 2.490377 12 C 7.342273 6.364248 5.037307 4.285684 2.924590 13 C 8.757008 7.815084 6.476730 5.736926 4.362253 14 C 9.283405 8.480060 7.116315 6.560583 5.216549 15 C 10.668666 9.869339 8.505922 7.922770 6.563918 16 C 11.507568 10.606240 9.259053 8.526919 7.144552 17 C 11.098715 10.094239 8.788241 7.922223 6.557691 18 C 9.769568 8.735429 7.445926 6.553950 5.202241 19 H 9.613277 8.498648 7.280379 6.276283 4.999089 20 H 11.905964 10.850692 9.579338 8.638421 7.303514 21 H 12.579359 11.689226 10.340093 9.610181 8.226634 22 H 11.190534 10.481770 9.120215 8.644475 7.318370 23 H 8.700237 8.009564 6.652403 6.270847 5.007310 24 H 7.254556 6.155960 4.915980 3.971030 2.680531 25 H 5.755926 4.483472 3.400929 2.139461 1.086252 26 H 3.943770 2.527725 2.144684 1.085734 2.158748 27 H 1.091593 2.013187 3.265152 4.356864 5.629135 28 H 1.098207 2.089113 2.719755 4.029842 5.050528 29 H 1.098182 2.088992 2.719626 4.019991 5.043635 6 7 8 9 10 6 C 0.000000 7 C 1.401355 0.000000 8 C 2.439625 1.394259 0.000000 9 H 3.412182 2.144641 1.084054 0.000000 10 H 2.140344 1.085815 2.155987 2.472146 0.000000 11 N 1.404932 2.398754 3.694557 4.543158 2.578958 12 C 2.336406 3.531571 4.730071 5.642175 3.778213 13 C 3.709190 4.778633 6.068600 6.912167 4.792250 14 C 4.299752 5.110577 6.486147 7.199079 4.853376 15 C 5.688173 6.480740 7.863136 8.546512 6.156104 16 C 6.459058 7.406251 8.755977 9.515823 7.202069 17 C 6.091351 7.190257 8.461412 9.310387 7.168629 18 C 4.814231 5.979407 7.194519 8.086320 6.081773 19 H 4.875941 6.122540 7.210591 8.158092 6.387703 20 H 6.967416 8.114588 9.341864 10.219095 8.149507 21 H 7.535096 8.454467 9.814428 10.551781 8.202805 22 H 6.337288 6.976191 8.365990 8.959135 6.518007 23 H 3.912047 4.497519 5.881794 6.502469 4.102595 24 H 2.599725 3.895529 4.882379 5.868171 4.365833 25 H 2.166583 3.399334 3.880871 4.964712 4.290753 26 H 3.422579 3.865851 3.396373 4.300453 4.951484 27 H 6.043622 5.290701 3.904450 3.636089 5.986787 28 H 5.126393 4.164546 2.827616 2.345992 4.702185 29 H 5.126677 4.157968 2.828628 2.349283 4.692586 11 12 13 14 15 11 N 0.000000 12 C 1.281751 0.000000 13 C 2.413153 1.467629 0.000000 14 C 2.895860 2.508009 1.406367 0.000000 15 C 4.284254 3.778021 2.425132 1.390317 0.000000 16 C 5.090974 4.272608 2.805172 2.420078 1.400014 17 C 4.840337 3.765613 2.430819 2.796848 2.419805 18 C 3.662105 2.479801 1.403635 2.421595 2.788235 19 H 3.958621 2.679026 2.156817 3.406768 3.876258 20 H 5.786613 4.632162 3.413529 3.883511 3.406400 21 H 6.158591 5.359395 3.891967 3.403492 2.159875 22 H 4.950358 4.654073 3.409063 2.148591 1.086869 23 H 2.577847 2.707036 2.147023 1.085197 2.162861 24 H 2.086154 1.100780 2.179276 3.458852 4.603940 25 H 2.753937 2.740877 4.058561 5.076115 6.337091 26 H 4.642756 5.006284 6.426384 7.352863 8.680548 27 H 7.428215 8.286033 9.721775 10.301768 11.690472 28 H 6.428127 7.328875 8.715204 9.227209 10.595708 29 H 6.425039 7.459808 8.818486 9.195520 10.565771 16 17 18 19 20 16 C 0.000000 17 C 1.395725 0.000000 18 C 2.414925 1.394301 0.000000 19 H 3.401433 2.155177 1.088029 0.000000 20 H 2.157198 1.086664 2.153379 2.480520 0.000000 21 H 1.086797 2.156122 3.400486 4.299952 2.486305 22 H 2.158328 3.404077 3.875103 4.963127 4.303900 23 H 3.411727 3.881875 3.397388 4.292001 4.968516 24 H 4.835600 4.031167 2.638827 2.368176 4.703667 25 H 6.745787 6.028377 4.678193 4.352232 6.682232 26 H 9.178488 8.466487 7.092979 6.686450 9.095128 27 H 12.494357 12.032506 10.683336 10.463083 12.805899 28 H 11.431006 11.033243 9.721345 9.576714 11.838319 29 H 11.504730 11.216327 9.931590 9.884503 12.084247 21 22 23 24 25 21 H 0.000000 22 H 2.486057 0.000000 23 H 4.310854 2.494255 0.000000 24 H 5.902267 5.564539 3.789310 0.000000 25 H 7.809379 7.176820 5.064999 2.252092 0.000000 26 H 10.252578 9.452281 7.150049 4.519956 2.479905 27 H 13.571859 12.235110 9.744226 8.118505 6.496032 28 H 12.493497 11.110280 8.649924 7.256134 6.045381 29 H 12.558905 10.997638 8.511881 7.519649 6.024690 26 27 28 29 26 H 0.000000 27 H 4.410759 0.000000 28 H 4.458535 1.785566 0.000000 29 H 4.436794 1.785681 1.789253 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941534 -0.455138 0.281926 2 8 0 5.014496 0.560338 -0.065542 3 6 0 3.684841 0.249460 -0.060730 4 6 0 2.815869 1.286748 -0.433501 5 6 0 1.444658 1.079669 -0.457959 6 6 0 0.897149 -0.173630 -0.114557 7 6 0 1.779768 -1.209716 0.219068 8 6 0 3.158388 -1.006732 0.265589 9 1 0 3.807072 -1.829642 0.543443 10 1 0 1.361693 -2.182579 0.459372 11 7 0 -0.475835 -0.471204 -0.128602 12 6 0 -1.345332 0.433023 0.134517 13 6 0 -2.790015 0.180538 0.079031 14 6 0 -3.303306 -1.074860 -0.292961 15 6 0 -4.676902 -1.285937 -0.333735 16 6 0 -5.560568 -0.250197 -0.007525 17 6 0 -5.061123 0.999734 0.361633 18 6 0 -3.683845 1.212640 0.404644 19 1 0 -3.292642 2.186098 0.692995 20 1 0 -5.742796 1.806937 0.615771 21 1 0 -6.633599 -0.419119 -0.042148 22 1 0 -5.065594 -2.259249 -0.621602 23 1 0 -2.603806 -1.865798 -0.543500 24 1 0 -1.056091 1.452540 0.432248 25 1 0 0.791402 1.885265 -0.780781 26 1 0 3.244176 2.244649 -0.712424 27 1 0 6.929240 0.004544 0.213333 28 1 0 5.780544 -0.816299 1.306477 29 1 0 5.888567 -1.305231 -0.411284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5344504 0.1733401 0.1642628 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7486871254 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000023 0.000002 -0.000002 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) = -671.274678380 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0096 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 -0.000001911 -0.000017440 -0.000003763 2 8 -0.000003078 0.000022704 0.000006416 3 6 -0.000001798 -0.000014761 -0.000003566 4 6 0.000001657 -0.000005791 0.000001378 5 6 -0.000003759 0.000004961 -0.000002949 6 6 0.000012446 0.000001955 0.000003889 7 6 -0.000007323 0.000003519 -0.000008762 8 6 0.000007320 0.000003008 0.000001486 9 1 -0.000000140 0.000001555 -0.000003276 10 1 0.000002394 -0.000000091 -0.000000296 11 7 -0.000003783 -0.000011779 -0.000022280 12 6 0.000012817 0.000009032 0.000009767 13 6 -0.000000404 -0.000003460 0.000003575 14 6 0.000002642 -0.000000832 -0.000002580 15 6 -0.000001113 -0.000000892 -0.000001358 16 6 0.000002944 -0.000000766 -0.000000008 17 6 -0.000001734 0.000001342 0.000001183 18 6 -0.000000734 0.000003951 -0.000001595 19 1 -0.000003534 0.000000743 0.000002734 20 1 -0.000000449 0.000000922 0.000001627 21 1 0.000000741 0.000000293 -0.000000243 22 1 0.000003403 -0.000001432 -0.000001835 23 1 0.000000467 -0.000001668 -0.000001719 24 1 -0.000015741 0.000002402 0.000012165 25 1 0.000000410 -0.000004622 0.000008654 26 1 -0.000003434 0.000000613 0.000002453 27 1 -0.000000423 0.000000515 0.000000279 28 1 -0.000002151 0.000005490 -0.000001134 29 1 0.000004268 0.000000529 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022704 RMS 0.000006154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023915 RMS 0.000003723 Search for a local minimum. Step number 11 out of a maximum of 148 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 1 2 4 3 5 6 7 8 9 10 11 DE= -2.92D-08 DEPred=-2.40D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.66D-03 DXMaxT set to 3.94D-01 ITU= 0 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00498 0.00658 0.00734 0.01773 0.01804 Eigenvalues --- 0.01960 0.02014 0.02035 0.02076 0.02081 Eigenvalues --- 0.02094 0.02098 0.02102 0.02112 0.02119 Eigenvalues --- 0.02125 0.02128 0.02133 0.02138 0.02159 Eigenvalues --- 0.02243 0.02347 0.03602 0.04579 0.10027 Eigenvalues --- 0.10714 0.15948 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16027 0.16103 0.16617 0.21983 Eigenvalues --- 0.22000 0.22024 0.22188 0.23037 0.23523 Eigenvalues --- 0.24323 0.24994 0.25011 0.25489 0.25627 Eigenvalues --- 0.33034 0.33724 0.33844 0.34442 0.34631 Eigenvalues --- 0.34878 0.35022 0.35111 0.35163 0.35183 Eigenvalues --- 0.35229 0.35304 0.35498 0.35895 0.36264 Eigenvalues --- 0.40968 0.41137 0.41726 0.41758 0.42529 Eigenvalues --- 0.44702 0.44806 0.45009 0.45778 0.45915 Eigenvalues --- 0.46715 0.47058 0.47570 0.50513 0.52478 Eigenvalues --- 0.73897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-3.74033141D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 2.08068 -1.08068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041975 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68003 0.00000 0.00001 -0.00000 0.00001 2.68004 R2 2.06281 0.00000 0.00000 -0.00000 0.00000 2.06281 R3 2.07531 0.00000 -0.00000 0.00001 0.00001 2.07532 R4 2.07526 0.00000 0.00000 0.00000 0.00001 2.07527 R5 2.58046 0.00000 -0.00001 0.00001 -0.00000 2.58046 R6 2.65238 0.00001 0.00002 -0.00001 0.00002 2.65240 R7 2.64673 0.00001 0.00000 0.00001 0.00002 2.64675 R8 2.62100 0.00000 -0.00001 0.00001 0.00000 2.62100 R9 2.05174 0.00000 0.00001 0.00001 0.00001 2.05175 R10 2.66475 0.00001 0.00001 0.00000 0.00001 2.66476 R11 2.05272 0.00001 0.00001 0.00002 0.00002 2.05274 R12 2.64818 0.00001 0.00002 0.00001 0.00003 2.64821 R13 2.65494 -0.00000 -0.00006 0.00001 -0.00005 2.65489 R14 2.63477 -0.00000 0.00000 -0.00001 -0.00000 2.63476 R15 2.05189 0.00000 -0.00000 0.00001 0.00001 2.05190 R16 2.04857 0.00000 0.00000 0.00001 0.00001 2.04858 R17 2.42216 0.00002 -0.00003 0.00003 -0.00000 2.42216 R18 2.77342 0.00000 0.00003 -0.00001 0.00003 2.77344 R19 2.08017 0.00002 0.00002 0.00003 0.00006 2.08023 R20 2.65765 0.00001 0.00001 0.00001 0.00001 2.65766 R21 2.65249 0.00000 -0.00001 0.00000 -0.00000 2.65248 R22 2.62732 0.00000 -0.00000 0.00000 0.00000 2.62732 R23 2.05073 0.00000 0.00001 0.00000 0.00001 2.05073 R24 2.64564 0.00000 0.00001 0.00000 0.00001 2.64565 R25 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R26 2.63754 0.00001 0.00000 0.00001 0.00001 2.63755 R27 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R28 2.63485 0.00000 0.00001 0.00000 0.00001 2.63486 R29 2.05350 0.00000 0.00000 0.00000 0.00001 2.05350 R30 2.05608 0.00000 0.00001 0.00001 0.00001 2.05609 A1 1.84890 -0.00000 -0.00000 -0.00000 -0.00000 1.84890 A2 1.94789 0.00000 -0.00001 0.00000 -0.00001 1.94789 A3 1.94775 0.00000 0.00001 -0.00000 0.00001 1.94775 A4 1.90684 -0.00000 0.00002 -0.00002 -0.00001 1.90683 A5 1.90705 0.00000 -0.00002 0.00003 0.00000 1.90706 A6 1.90419 -0.00000 0.00001 -0.00001 0.00001 1.90420 A7 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 A8 2.01935 -0.00000 -0.00001 0.00000 -0.00000 2.01935 A9 2.17854 0.00000 0.00000 -0.00001 -0.00001 2.17854 A10 2.08519 0.00000 0.00001 0.00000 0.00001 2.08520 A11 2.10182 -0.00000 0.00001 -0.00001 0.00000 2.10183 A12 2.06692 0.00000 -0.00002 0.00001 -0.00001 2.06691 A13 2.11437 -0.00000 0.00001 -0.00000 0.00000 2.11437 A14 2.10861 -0.00000 -0.00002 0.00000 -0.00001 2.10860 A15 2.08181 0.00000 -0.00004 0.00003 -0.00000 2.08181 A16 2.09211 -0.00000 0.00005 -0.00004 0.00001 2.09213 A17 2.06071 -0.00000 -0.00000 0.00001 0.00000 2.06072 A18 2.17154 -0.00000 0.00009 -0.00009 -0.00000 2.17154 A19 2.05025 0.00001 -0.00008 0.00008 -0.00000 2.05025 A20 2.12125 0.00000 0.00002 -0.00002 0.00000 2.12125 A21 2.06305 -0.00000 -0.00004 0.00002 -0.00002 2.06303 A22 2.09875 0.00000 0.00002 -0.00000 0.00002 2.09877 A23 2.08802 -0.00000 -0.00002 0.00001 -0.00001 2.08800 A24 2.11255 0.00000 0.00003 -0.00001 0.00001 2.11256 A25 2.08256 0.00000 -0.00000 0.00000 -0.00000 2.08256 A26 2.10769 -0.00000 0.00015 -0.00011 0.00004 2.10773 A27 2.13961 -0.00000 -0.00000 0.00000 0.00000 2.13961 A28 2.13017 0.00000 0.00007 -0.00004 0.00003 2.13020 A29 2.01331 0.00000 -0.00007 0.00004 -0.00003 2.01328 A30 2.12097 -0.00000 -0.00000 -0.00000 -0.00001 2.12096 A31 2.08469 -0.00000 -0.00000 -0.00000 -0.00000 2.08468 A32 2.07752 0.00000 0.00001 0.00001 0.00001 2.07754 A33 2.09886 -0.00000 0.00001 -0.00000 0.00000 2.09887 A34 2.06737 0.00000 -0.00000 0.00001 0.00000 2.06737 A35 2.11695 -0.00000 -0.00000 -0.00000 -0.00000 2.11695 A36 2.09953 -0.00000 -0.00001 -0.00000 -0.00001 2.09952 A37 2.09099 0.00000 0.00000 0.00000 0.00001 2.09100 A38 2.09266 0.00000 0.00001 -0.00000 0.00001 2.09267 A39 2.09243 0.00000 0.00000 0.00000 0.00001 2.09244 A40 2.09529 -0.00000 -0.00001 -0.00000 -0.00001 2.09528 A41 2.09547 -0.00000 0.00001 -0.00000 0.00000 2.09547 A42 2.09252 0.00000 0.00000 -0.00000 0.00000 2.09252 A43 2.09742 0.00000 0.00001 -0.00000 0.00001 2.09743 A44 2.09325 -0.00000 -0.00001 0.00000 -0.00001 2.09324 A45 2.10550 -0.00000 -0.00001 -0.00001 -0.00001 2.10549 A46 2.08334 0.00000 0.00001 0.00000 0.00002 2.08336 A47 2.09434 0.00000 -0.00001 0.00000 -0.00000 2.09434 D1 -3.14149 -0.00000 -0.00072 -0.00016 -0.00087 3.14082 D2 -1.06785 -0.00001 -0.00070 -0.00019 -0.00089 -1.06874 D3 1.06787 -0.00001 -0.00069 -0.00019 -0.00088 1.06699 D4 -3.12432 0.00001 0.00075 0.00024 0.00099 -3.12333 D5 0.00151 0.00001 0.00077 0.00028 0.00105 0.00256 D6 -3.13762 0.00000 0.00003 0.00005 0.00008 -3.13754 D7 0.01744 0.00000 0.00015 -0.00002 0.00013 0.01757 D8 0.01883 0.00000 0.00001 0.00001 0.00003 0.01886 D9 -3.10930 -0.00000 0.00013 -0.00005 0.00008 -3.10922 D10 -3.12786 -0.00000 -0.00002 -0.00004 -0.00006 -3.12792 D11 0.00121 -0.00000 -0.00002 -0.00001 -0.00003 0.00118 D12 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D13 3.12650 0.00000 0.00000 0.00003 0.00003 3.12653 D14 -0.00374 -0.00000 0.00000 -0.00002 -0.00002 -0.00375 D15 -3.10663 0.00000 0.00006 0.00001 0.00007 -3.10656 D16 3.12402 0.00000 -0.00012 0.00005 -0.00007 3.12396 D17 0.02113 0.00000 -0.00006 0.00008 0.00002 0.02115 D18 -0.02699 0.00000 -0.00003 0.00001 -0.00002 -0.02700 D19 -3.12776 0.00000 0.00001 0.00000 0.00002 -3.12774 D20 3.07568 -0.00000 -0.00008 -0.00002 -0.00011 3.07557 D21 -0.02509 -0.00000 -0.00004 -0.00003 -0.00007 -0.02516 D22 0.04370 -0.00000 0.00004 0.00000 0.00005 0.04374 D23 -3.11499 -0.00000 0.00005 -0.00002 0.00004 -3.11496 D24 -3.13585 -0.00000 0.00001 0.00000 0.00001 -3.13583 D25 -0.01135 -0.00000 0.00002 -0.00001 0.00000 -0.01135 D26 -0.55424 -0.00000 0.00034 -0.00063 -0.00029 -0.55453 D27 2.62794 -0.00000 0.00038 -0.00064 -0.00025 2.62769 D28 -0.02930 0.00000 -0.00003 -0.00001 -0.00004 -0.02934 D29 3.12459 -0.00000 -0.00003 -0.00004 -0.00007 3.12453 D30 3.12973 0.00000 -0.00004 0.00001 -0.00003 3.12970 D31 0.00044 -0.00000 -0.00004 -0.00002 -0.00006 0.00038 D32 3.09783 0.00000 -0.00005 -0.00002 -0.00006 3.09776 D33 -0.05882 0.00000 -0.00007 0.00005 -0.00002 -0.05885 D34 -0.02009 -0.00000 0.00015 -0.00027 -0.00012 -0.02021 D35 3.12085 -0.00000 0.00018 -0.00033 -0.00015 3.12070 D36 3.13562 -0.00000 0.00017 -0.00033 -0.00016 3.13546 D37 -0.00662 -0.00000 0.00021 -0.00039 -0.00019 -0.00681 D38 3.13902 -0.00000 0.00005 -0.00005 -0.00000 3.13902 D39 -0.00144 -0.00000 0.00005 -0.00007 -0.00001 -0.00145 D40 -0.00192 0.00000 0.00001 0.00001 0.00002 -0.00190 D41 3.14080 -0.00000 0.00001 0.00000 0.00001 3.14081 D42 -3.14042 0.00000 -0.00007 0.00008 0.00001 -3.14042 D43 0.00084 0.00000 -0.00005 0.00007 0.00001 0.00085 D44 0.00054 -0.00000 -0.00004 0.00001 -0.00002 0.00051 D45 -3.14139 0.00000 -0.00002 0.00000 -0.00001 -3.14140 D46 0.00222 -0.00000 0.00001 -0.00003 -0.00001 0.00220 D47 -3.14089 -0.00000 -0.00000 -0.00001 -0.00001 -3.14090 D48 -3.14054 0.00000 0.00001 -0.00001 -0.00000 -3.14054 D49 -0.00046 0.00000 -0.00001 0.00000 -0.00000 -0.00046 D50 -0.00110 0.00000 -0.00001 0.00001 0.00000 -0.00110 D51 3.14001 0.00000 -0.00004 0.00003 -0.00001 3.14000 D52 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D53 -0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00008 D54 -0.00029 -0.00000 -0.00001 0.00002 0.00000 -0.00028 D55 -3.14158 -0.00000 -0.00000 0.00001 0.00000 -3.14157 D56 -3.14140 -0.00000 0.00001 -0.00000 0.00001 -3.14138 D57 0.00050 -0.00000 0.00003 -0.00001 0.00001 0.00051 D58 0.00056 -0.00000 0.00004 -0.00003 0.00001 0.00057 D59 -3.14070 -0.00000 0.00002 -0.00002 0.00000 -3.14070 D60 -3.14133 -0.00000 0.00002 -0.00002 0.00001 -3.14133 D61 0.00059 -0.00000 0.00001 -0.00001 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.870168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063576 0.174227 0.086193 2 8 0 -0.004867 -0.103707 1.475668 3 6 0 1.217740 -0.098275 2.083819 4 6 0 1.217318 -0.402261 3.454094 5 6 0 2.405087 -0.419739 4.170054 6 6 0 3.633733 -0.138035 3.537960 7 6 0 3.621914 0.126711 2.161875 8 6 0 2.431586 0.165924 1.436938 9 1 0 2.462838 0.389804 0.376708 10 1 0 4.569675 0.319032 1.668152 11 7 0 4.880755 -0.150053 4.184916 12 6 0 4.981229 0.173883 5.420980 13 6 0 6.253793 0.123829 6.150398 14 6 0 7.439692 -0.309841 5.531154 15 6 0 8.631471 -0.343873 6.246339 16 6 0 8.660684 0.050625 7.589311 17 6 0 7.488868 0.481364 8.213311 18 6 0 6.293139 0.517678 7.497069 19 1 0 5.378820 0.853959 7.981587 20 1 0 7.506229 0.788633 9.255486 21 1 0 9.594180 0.021044 8.145045 22 1 0 9.543777 -0.679696 5.760316 23 1 0 7.398314 -0.612849 4.489935 24 1 0 4.116325 0.523272 6.005493 25 1 0 2.387284 -0.689440 5.222154 26 1 0 0.270270 -0.634192 3.931735 27 1 0 -1.119012 0.117108 -0.186515 28 1 0 0.315380 1.179527 -0.141476 29 1 0 0.502073 -0.563899 -0.497950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418216 0.000000 3 C 2.388837 1.365520 0.000000 4 C 3.649080 2.344577 1.403588 0.000000 5 C 4.808848 3.628701 2.421881 1.386975 0.000000 6 C 5.067771 4.182540 2.820129 2.432264 1.410131 7 C 4.230077 3.698312 2.415939 2.780598 2.410821 8 C 2.837326 2.451633 1.400599 2.422024 2.795286 9 H 2.552183 2.746058 2.168575 3.413062 3.879197 10 H 4.898018 4.598064 3.403291 3.866284 3.389799 11 N 6.430481 5.586722 4.223146 3.744125 2.490357 12 C 7.342344 6.364251 5.037316 4.285744 2.924672 13 C 8.757070 7.815094 6.476744 5.736977 4.362312 14 C 9.283370 8.480030 7.116288 6.560538 5.216504 15 C 10.668630 9.869311 8.505897 7.922733 6.563883 16 C 11.507596 10.606235 9.259051 8.526947 7.144582 17 C 11.098819 10.094266 8.788270 7.922327 6.557800 18 C 9.769691 8.735460 7.445961 6.554074 5.202376 19 H 9.613478 8.498717 7.280453 6.276494 4.999318 20 H 11.906107 10.850733 9.579379 8.638564 7.303659 21 H 12.579381 11.689220 10.340089 9.610204 8.226658 22 H 11.190446 10.481725 9.120173 8.644394 7.318292 23 H 8.700129 8.009502 6.652344 6.270728 5.007188 24 H 7.254758 6.156025 4.916059 3.971208 2.680754 25 H 5.755931 4.483484 3.400949 2.139469 1.086265 26 H 3.943753 2.527722 2.144691 1.085740 2.158757 27 H 1.091594 2.013190 3.265153 4.356859 5.629136 28 H 1.098211 2.089115 2.720105 4.030344 5.051121 29 H 1.098185 2.089003 2.719286 4.019497 5.043065 6 7 8 9 10 6 C 0.000000 7 C 1.401371 0.000000 8 C 2.439640 1.394257 0.000000 9 H 3.412202 2.144644 1.084060 0.000000 10 H 2.140345 1.085818 2.155998 2.472165 0.000000 11 N 1.404905 2.398743 3.694543 4.543150 2.578935 12 C 2.336408 3.531533 4.730046 5.642127 3.778116 13 C 3.709194 4.778610 6.068586 6.912132 4.792169 14 C 4.299728 5.110582 6.486145 7.199090 4.853376 15 C 5.688151 6.480737 7.863129 8.546512 6.156088 16 C 6.459046 7.406217 8.755949 9.515775 7.201980 17 C 6.091356 7.190200 8.461373 9.310301 7.168482 18 C 4.814243 5.979347 7.194477 8.086228 6.081616 19 H 4.875982 6.122471 7.210548 8.157976 6.387513 20 H 6.967427 8.114515 9.341813 10.218980 8.149326 21 H 7.535083 8.454434 9.814400 10.551734 8.202718 22 H 6.337261 6.976211 8.365998 8.959172 6.518048 23 H 3.912004 4.497556 5.881808 6.502529 4.102690 24 H 2.599796 3.895523 4.882390 5.868138 4.365748 25 H 2.166609 3.399371 3.880911 4.964758 4.290778 26 H 3.422589 3.865863 3.396393 4.300481 4.951497 27 H 6.043625 5.290691 3.904450 3.636102 5.986796 28 H 5.126957 4.164975 2.827917 2.346008 4.702578 29 H 5.126132 4.157526 2.828331 2.349293 4.692223 11 12 13 14 15 11 N 0.000000 12 C 1.281751 0.000000 13 C 2.413165 1.467643 0.000000 14 C 2.895868 2.508021 1.406374 0.000000 15 C 4.284262 3.778036 2.425139 1.390318 0.000000 16 C 5.090977 4.272615 2.805166 2.420076 1.400020 17 C 4.840342 3.765622 2.430813 2.796853 2.419822 18 C 3.662110 2.479808 1.403634 2.421610 2.788260 19 H 3.958639 2.679046 2.156831 3.406794 3.876290 20 H 5.786617 4.632168 3.413522 3.883519 3.406421 21 H 6.158594 5.359404 3.891962 3.403488 2.159875 22 H 4.950372 4.654094 3.409077 2.148599 1.086875 23 H 2.577853 2.707045 2.147035 1.085201 2.162863 24 H 2.086197 1.100811 2.179294 3.458878 4.603964 25 H 2.753942 2.741060 4.058687 5.076062 6.337053 26 H 4.642742 5.006393 6.426477 7.352819 8.680516 27 H 7.428188 8.286143 9.721871 10.301721 11.690425 28 H 6.428693 7.329556 8.715901 9.227826 10.596334 29 H 6.424434 7.459282 8.817924 9.194846 10.565082 16 17 18 19 20 16 C 0.000000 17 C 1.395731 0.000000 18 C 2.414937 1.394306 0.000000 19 H 3.401449 2.155186 1.088035 0.000000 20 H 2.157212 1.086667 2.153378 2.480515 0.000000 21 H 1.086798 2.156130 3.400499 4.299968 2.486325 22 H 2.158342 3.404099 3.875134 4.963165 4.303928 23 H 3.411730 3.881884 3.397404 4.292029 4.968528 24 H 4.835605 4.031161 2.638815 2.368163 4.703650 25 H 6.745864 6.028595 4.678469 4.352682 6.682519 26 H 9.178556 8.466670 7.093191 6.686791 9.095376 27 H 12.494413 12.032679 10.683534 10.463396 12.806136 28 H 11.431692 11.033985 9.722089 9.577504 11.839088 29 H 11.504102 11.215790 9.931091 9.884105 12.083752 21 22 23 24 25 21 H 0.000000 22 H 2.486063 0.000000 23 H 4.310855 2.494262 0.000000 24 H 5.902272 5.564573 3.789345 0.000000 25 H 7.809445 7.176705 5.064823 2.252526 0.000000 26 H 10.252640 9.452180 7.149899 4.520214 2.479916 27 H 13.571906 12.234981 9.744069 8.118786 6.496025 28 H 12.494185 11.110858 8.650465 7.256933 6.046020 29 H 12.558262 10.996895 8.511142 7.519277 6.024066 26 27 28 29 26 H 0.000000 27 H 4.410730 0.000000 28 H 4.458997 1.785565 0.000000 29 H 4.436303 1.785687 1.789262 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941574 -0.455336 0.281319 2 8 0 5.014488 0.560393 -0.065293 3 6 0 3.684838 0.249503 -0.060559 4 6 0 2.815895 1.286707 -0.433667 5 6 0 1.444682 1.079646 -0.458142 6 6 0 0.897143 -0.173565 -0.114434 7 6 0 1.779744 -1.209591 0.219488 8 6 0 3.158360 -1.006611 0.266057 9 1 0 3.807016 -1.829452 0.544201 10 1 0 1.361624 -2.182389 0.459989 11 7 0 -0.475816 -0.471127 -0.128490 12 6 0 -1.345348 0.433067 0.134629 13 6 0 -2.790035 0.180552 0.079042 14 6 0 -3.303270 -1.074805 -0.293192 15 6 0 -4.676858 -1.285924 -0.334057 16 6 0 -5.560565 -0.250262 -0.007677 17 6 0 -5.061172 0.999620 0.361736 18 6 0 -3.683897 1.212568 0.404835 19 1 0 -3.292739 2.185992 0.693387 20 1 0 -5.742872 1.806760 0.616011 21 1 0 -6.633589 -0.419214 -0.042379 22 1 0 -5.065512 -2.259198 -0.622123 23 1 0 -2.603733 -1.865676 -0.543855 24 1 0 -1.056168 1.452619 0.432410 25 1 0 0.791458 1.885156 -0.781289 26 1 0 3.244246 2.244511 -0.712880 27 1 0 6.929325 0.004155 0.212073 28 1 0 5.781271 -0.816622 1.305938 29 1 0 5.887919 -1.305312 -0.411987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5344651 0.1733387 0.1642631 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7464029604 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 -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) = -671.274678404 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0096 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 -0.000002105 -0.000011335 -0.000002047 2 8 -0.000003577 0.000009052 -0.000000101 3 6 0.000002071 -0.000008801 0.000001347 4 6 -0.000002463 -0.000004930 -0.000005893 5 6 0.000000980 0.000003580 0.000001013 6 6 -0.000002426 0.000003132 -0.000008079 7 6 -0.000004965 0.000001612 0.000001879 8 6 0.000004253 0.000000727 0.000003941 9 1 -0.000001370 0.000000080 0.000000702 10 1 -0.000000328 0.000000959 -0.000000888 11 7 0.000009824 -0.000011708 -0.000012470 12 6 0.000003947 0.000008712 0.000023256 13 6 -0.000004059 0.000000045 -0.000006035 14 6 -0.000000145 -0.000001054 -0.000001828 15 6 -0.000002314 0.000001035 0.000002498 16 6 0.000001064 -0.000001568 -0.000000918 17 6 -0.000001337 0.000001145 -0.000001270 18 6 0.000002643 0.000001665 0.000001528 19 1 0.000000126 -0.000001111 -0.000000525 20 1 0.000001249 0.000000038 -0.000000146 21 1 -0.000000275 0.000000999 0.000000116 22 1 0.000000217 -0.000000053 0.000000244 23 1 -0.000000314 -0.000000685 0.000001260 24 1 -0.000005544 -0.000003507 -0.000001914 25 1 0.000003570 0.000000990 0.000001758 26 1 0.000000427 0.000003222 0.000001170 27 1 -0.000000112 0.000002712 0.000000951 28 1 -0.000001594 0.000003278 -0.000002546 29 1 0.000002557 0.000001768 0.000002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023256 RMS 0.000004532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022373 RMS 0.000003385 Search for a local minimum. Step number 12 out of a maximum of 148 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 1 2 4 3 5 6 7 8 9 10 11 12 DE= -2.42D-08 DEPred=-1.87D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.18D-03 DXMaxT set to 3.94D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00407 0.00590 0.00658 0.01771 0.01777 Eigenvalues --- 0.01965 0.02017 0.02034 0.02076 0.02081 Eigenvalues --- 0.02095 0.02098 0.02102 0.02112 0.02118 Eigenvalues --- 0.02127 0.02129 0.02133 0.02138 0.02159 Eigenvalues --- 0.02224 0.02374 0.03611 0.04616 0.10029 Eigenvalues --- 0.10675 0.15985 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16015 0.16041 0.16141 0.16853 0.21991 Eigenvalues --- 0.22001 0.22023 0.22237 0.23033 0.23516 Eigenvalues --- 0.24459 0.24993 0.25013 0.25570 0.25789 Eigenvalues --- 0.32904 0.33643 0.33751 0.34158 0.34631 Eigenvalues --- 0.34861 0.34979 0.35064 0.35112 0.35164 Eigenvalues --- 0.35202 0.35251 0.35308 0.36194 0.38158 Eigenvalues --- 0.41108 0.41141 0.41734 0.41861 0.42541 Eigenvalues --- 0.44764 0.44861 0.45033 0.45824 0.46029 Eigenvalues --- 0.46913 0.47452 0.48644 0.51847 0.54325 Eigenvalues --- 0.72961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.40837889D-09. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.54608 -0.54608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020543 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68004 0.00000 0.00000 0.00000 0.00000 2.68004 R2 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R3 2.07532 0.00000 0.00000 0.00001 0.00001 2.07533 R4 2.07527 -0.00000 0.00000 -0.00000 -0.00000 2.07527 R5 2.58046 0.00000 -0.00000 0.00001 0.00000 2.58046 R6 2.65240 -0.00000 0.00001 -0.00001 0.00000 2.65240 R7 2.64675 0.00000 0.00001 -0.00000 0.00001 2.64676 R8 2.62100 0.00000 0.00000 0.00000 0.00000 2.62101 R9 2.05175 -0.00000 0.00001 -0.00000 0.00000 2.05176 R10 2.66476 -0.00000 0.00001 -0.00000 0.00001 2.66477 R11 2.05274 0.00000 0.00001 -0.00000 0.00001 2.05276 R12 2.64821 -0.00000 0.00002 -0.00001 0.00001 2.64821 R13 2.65489 0.00001 -0.00003 0.00003 0.00000 2.65489 R14 2.63476 -0.00000 -0.00000 -0.00000 -0.00000 2.63476 R15 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R16 2.04858 -0.00000 0.00001 -0.00000 0.00000 2.04858 R17 2.42216 0.00002 -0.00000 0.00002 0.00002 2.42218 R18 2.77344 -0.00001 0.00001 -0.00002 -0.00000 2.77344 R19 2.08023 0.00000 0.00003 -0.00001 0.00003 2.08026 R20 2.65766 -0.00000 0.00001 -0.00000 0.00001 2.65767 R21 2.65248 0.00000 -0.00000 0.00000 0.00000 2.65249 R22 2.62732 0.00000 0.00000 0.00000 0.00000 2.62732 R23 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R24 2.64565 -0.00000 0.00001 -0.00000 0.00000 2.64566 R25 2.05390 0.00000 0.00001 -0.00000 0.00001 2.05390 R26 2.63755 -0.00000 0.00001 -0.00000 0.00000 2.63755 R27 2.05375 -0.00000 0.00000 -0.00000 0.00000 2.05375 R28 2.63486 -0.00000 0.00001 -0.00000 0.00000 2.63486 R29 2.05350 -0.00000 0.00000 -0.00000 0.00000 2.05351 R30 2.05609 -0.00000 0.00001 -0.00000 0.00000 2.05609 A1 1.84890 -0.00000 -0.00000 0.00000 -0.00000 1.84890 A2 1.94789 0.00000 -0.00000 0.00001 0.00001 1.94790 A3 1.94775 -0.00000 0.00000 -0.00001 -0.00001 1.94775 A4 1.90683 -0.00000 -0.00000 -0.00002 -0.00003 1.90680 A5 1.90706 0.00000 0.00000 0.00003 0.00003 1.90709 A6 1.90420 -0.00000 0.00000 -0.00000 -0.00000 1.90420 A7 2.06306 0.00000 0.00000 0.00001 0.00001 2.06307 A8 2.01935 0.00000 -0.00000 0.00000 -0.00000 2.01935 A9 2.17854 0.00000 -0.00000 0.00001 0.00000 2.17854 A10 2.08520 -0.00000 0.00001 -0.00001 -0.00000 2.08519 A11 2.10183 -0.00000 0.00000 -0.00001 -0.00000 2.10182 A12 2.06691 0.00000 -0.00001 0.00001 0.00000 2.06691 A13 2.11437 -0.00000 0.00000 -0.00000 -0.00000 2.11437 A14 2.10860 0.00000 -0.00001 0.00001 0.00000 2.10861 A15 2.08181 0.00000 -0.00000 0.00001 0.00001 2.08181 A16 2.09213 -0.00000 0.00001 -0.00002 -0.00001 2.09211 A17 2.06072 -0.00000 0.00000 -0.00001 -0.00000 2.06071 A18 2.17154 -0.00001 -0.00000 -0.00002 -0.00002 2.17152 A19 2.05025 0.00001 -0.00000 0.00003 0.00003 2.05027 A20 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A21 2.06303 0.00000 -0.00001 0.00001 -0.00000 2.06303 A22 2.09877 -0.00000 0.00001 -0.00001 0.00000 2.09877 A23 2.08800 0.00000 -0.00001 0.00001 0.00000 2.08801 A24 2.11256 -0.00000 0.00001 -0.00001 -0.00001 2.11256 A25 2.08256 -0.00000 -0.00000 0.00000 0.00000 2.08256 A26 2.10773 -0.00002 0.00002 -0.00006 -0.00003 2.10769 A27 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A28 2.13020 -0.00001 0.00002 -0.00002 -0.00001 2.13019 A29 2.01328 0.00001 -0.00002 0.00003 0.00001 2.01329 A30 2.12096 0.00000 -0.00001 0.00000 -0.00000 2.12096 A31 2.08468 0.00000 -0.00000 0.00000 -0.00000 2.08468 A32 2.07754 -0.00000 0.00001 -0.00000 0.00000 2.07754 A33 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A34 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 A35 2.11695 0.00000 -0.00000 0.00000 0.00000 2.11695 A36 2.09952 0.00000 -0.00001 0.00001 0.00000 2.09952 A37 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A38 2.09267 -0.00000 0.00000 -0.00001 -0.00000 2.09266 A39 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A40 2.09528 0.00000 -0.00001 0.00001 -0.00000 2.09528 A41 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A42 2.09252 -0.00000 0.00000 -0.00000 0.00000 2.09252 A43 2.09743 -0.00000 0.00001 -0.00001 -0.00000 2.09743 A44 2.09324 0.00000 -0.00001 0.00001 0.00000 2.09324 A45 2.10549 0.00000 -0.00001 0.00001 -0.00000 2.10548 A46 2.08336 -0.00000 0.00001 -0.00001 0.00000 2.08336 A47 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 D1 3.14082 -0.00000 -0.00048 0.00001 -0.00047 3.14035 D2 -1.06874 -0.00000 -0.00049 -0.00001 -0.00050 -1.06924 D3 1.06699 -0.00000 -0.00048 -0.00002 -0.00050 1.06649 D4 -3.12333 0.00000 0.00054 0.00001 0.00055 -3.12278 D5 0.00256 0.00000 0.00057 0.00005 0.00062 0.00319 D6 -3.13754 0.00000 0.00004 0.00001 0.00006 -3.13748 D7 0.01757 -0.00000 0.00007 -0.00005 0.00002 0.01759 D8 0.01886 -0.00000 0.00001 -0.00002 -0.00001 0.01885 D9 -3.10922 -0.00000 0.00004 -0.00009 -0.00005 -3.10927 D10 -3.12792 -0.00000 -0.00003 -0.00003 -0.00006 -3.12798 D11 0.00118 -0.00000 -0.00002 -0.00001 -0.00002 0.00116 D12 -0.00258 0.00000 0.00000 0.00001 0.00001 -0.00257 D13 3.12653 0.00000 0.00002 0.00003 0.00005 3.12658 D14 -0.00375 -0.00000 -0.00001 -0.00001 -0.00002 -0.00377 D15 -3.10656 -0.00000 0.00004 -0.00002 0.00002 -3.10654 D16 3.12396 0.00000 -0.00004 0.00006 0.00002 3.12398 D17 0.02115 0.00000 0.00001 0.00005 0.00006 0.02121 D18 -0.02700 0.00000 -0.00001 0.00004 0.00003 -0.02697 D19 -3.12774 -0.00000 0.00001 0.00001 0.00002 -3.12772 D20 3.07557 0.00000 -0.00006 0.00006 0.00000 3.07557 D21 -0.02516 -0.00000 -0.00004 0.00002 -0.00001 -0.02517 D22 0.04374 -0.00000 0.00002 -0.00005 -0.00003 0.04372 D23 -3.11496 -0.00000 0.00002 -0.00005 -0.00003 -3.11499 D24 -3.13583 -0.00000 0.00001 -0.00002 -0.00002 -3.13585 D25 -0.01135 -0.00000 0.00000 -0.00002 -0.00002 -0.01137 D26 -0.55453 0.00000 -0.00016 0.00015 -0.00001 -0.55455 D27 2.62769 0.00000 -0.00014 0.00011 -0.00002 2.62767 D28 -0.02934 0.00000 -0.00002 0.00003 0.00001 -0.02933 D29 3.12453 -0.00000 -0.00004 0.00000 -0.00003 3.12449 D30 3.12970 0.00000 -0.00001 0.00002 0.00001 3.12971 D31 0.00038 -0.00000 -0.00003 0.00000 -0.00003 0.00036 D32 3.09776 0.00000 -0.00003 0.00006 0.00003 3.09779 D33 -0.05885 0.00000 -0.00001 0.00006 0.00004 -0.05880 D34 -0.02021 -0.00000 -0.00007 -0.00004 -0.00011 -0.02032 D35 3.12070 -0.00000 -0.00008 -0.00006 -0.00014 3.12057 D36 3.13546 -0.00000 -0.00009 -0.00004 -0.00012 3.13534 D37 -0.00681 -0.00000 -0.00010 -0.00005 -0.00015 -0.00696 D38 3.13902 -0.00000 -0.00000 -0.00003 -0.00003 3.13899 D39 -0.00145 -0.00000 -0.00001 -0.00003 -0.00004 -0.00149 D40 -0.00190 -0.00000 0.00001 -0.00002 -0.00001 -0.00190 D41 3.14081 -0.00000 0.00001 -0.00002 -0.00001 3.14080 D42 -3.14042 0.00000 0.00000 0.00003 0.00004 -3.14038 D43 0.00085 0.00000 0.00001 0.00004 0.00004 0.00089 D44 0.00051 0.00000 -0.00001 0.00002 0.00001 0.00053 D45 -3.14140 0.00000 -0.00001 0.00003 0.00002 -3.14139 D46 0.00220 -0.00000 -0.00001 0.00000 -0.00001 0.00220 D47 -3.14090 0.00000 -0.00001 0.00001 -0.00000 -3.14090 D48 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D49 -0.00046 0.00000 -0.00000 0.00001 0.00001 -0.00045 D50 -0.00110 0.00000 0.00000 0.00001 0.00001 -0.00109 D51 3.14000 0.00000 -0.00000 0.00002 0.00001 3.14001 D52 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14118 D53 -0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00008 D54 -0.00028 -0.00000 0.00000 -0.00001 -0.00001 -0.00029 D55 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D56 -3.14138 -0.00000 0.00001 -0.00001 -0.00000 -3.14139 D57 0.00051 -0.00000 0.00001 -0.00002 -0.00001 0.00051 D58 0.00057 -0.00000 0.00000 -0.00001 -0.00001 0.00056 D59 -3.14070 -0.00000 0.00000 -0.00001 -0.00001 -3.14071 D60 -3.14133 -0.00000 0.00000 -0.00001 -0.00000 -3.14133 D61 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-5.855895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3655 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4006 -DE/DX = 0.0 ! ! R8 R(4,5) 1.387 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4101 -DE/DX = 0.0 ! ! R11 R(5,25) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4014 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4049 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3943 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0858 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4676 -DE/DX = 0.0 ! ! R19 R(12,24) 1.1008 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4064 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4036 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3903 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0852 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0869 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0868 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3943 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0867 -DE/DX = 0.0 ! ! R30 R(18,19) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,27) 105.9342 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6057 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.5981 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.2533 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.2663 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.1027 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2046 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7001 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.8209 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.473 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4258 -DE/DX = 0.0 ! ! A12 A(3,4,26) 118.4249 -DE/DX = 0.0 ! ! A13 A(5,4,26) 121.1446 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.8139 -DE/DX = 0.0 ! ! A15 A(4,5,25) 119.2788 -DE/DX = 0.0 ! ! A16 A(6,5,25) 119.87 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.0704 -DE/DX = 0.0 ! ! A18 A(5,6,11) 124.4199 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.4704 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5389 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.203 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.2508 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6337 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0408 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3216 -DE/DX = 0.0 ! ! A26 A(6,11,12) 120.7638 -DE/DX = 0.0 ! ! A27 A(11,12,13) 122.5907 -DE/DX = 0.0 ! ! A28 A(11,12,24) 122.0516 -DE/DX = 0.0 ! ! A29 A(13,12,24) 115.3526 -DE/DX = 0.0 ! ! A30 A(12,13,14) 121.5223 -DE/DX = 0.0 ! ! A31 A(12,13,18) 119.4435 -DE/DX = 0.0 ! ! A32 A(14,13,18) 119.0341 -DE/DX = 0.0 ! ! A33 A(13,14,15) 120.2561 -DE/DX = 0.0 ! ! A34 A(13,14,23) 118.4515 -DE/DX = 0.0 ! ! A35 A(15,14,23) 121.2923 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.2937 -DE/DX = 0.0 ! ! A37 A(14,15,22) 119.8053 -DE/DX = 0.0 ! ! A38 A(16,15,22) 119.901 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.8877 -DE/DX = 0.0 ! ! A40 A(15,16,21) 120.0507 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.0615 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.8928 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.1737 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.9336 -DE/DX = 0.0 ! ! A45 A(13,18,17) 120.6355 -DE/DX = 0.0 ! ! A46 A(13,18,19) 119.3675 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.9969 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.9557 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.2343 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.1342 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.9537 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.1469 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.7675 -DE/DX = 0.0 ! ! D7 D(2,3,4,26) 1.0066 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 1.0806 -DE/DX = 0.0 ! ! D9 D(8,3,4,26) -178.1453 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.2167 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0678 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.1476 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.1368 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.2151 -DE/DX = 0.0 ! ! D15 D(3,4,5,25) -177.9928 -DE/DX = 0.0 ! ! D16 D(26,4,5,6) 178.9894 -DE/DX = 0.0 ! ! D17 D(26,4,5,25) 1.2117 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5472 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.2063 -DE/DX = 0.0 ! ! D20 D(25,5,6,7) 176.2174 -DE/DX = 0.0 ! ! D21 D(25,5,6,11) -1.4416 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 2.5063 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.4738 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.6701 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.6502 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -31.7724 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) 150.5556 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -1.6811 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 179.0221 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) 179.3189 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 0.022 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 177.4888 -DE/DX = 0.0 ! ! D33 D(6,11,12,24) -3.3717 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -1.1581 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 178.803 -DE/DX = 0.0 ! ! D36 D(24,12,13,14) 179.6489 -DE/DX = 0.0 ! ! D37 D(24,12,13,18) -0.3899 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 179.8526 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) -0.0833 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) -0.1087 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) 179.9554 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) -179.9327 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) 0.0487 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.0295 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -179.9892 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 0.1262 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) -179.9604 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) -179.9398 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -0.0263 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0631 -DE/DX = 0.0 ! ! D51 D(14,15,16,21) 179.9086 -DE/DX = 0.0 ! ! D52 D(22,15,16,17) -179.9765 -DE/DX = 0.0 ! ! D53 D(22,15,16,21) -0.0047 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) -0.0163 -DE/DX = 0.0 ! ! D55 D(15,16,17,20) -179.9988 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) -179.988 -DE/DX = 0.0 ! ! D57 D(21,16,17,20) 0.0295 -DE/DX = 0.0 ! ! D58 D(16,17,18,13) 0.0326 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -179.9486 -DE/DX = 0.0 ! ! D60 D(20,17,18,13) -179.9849 -DE/DX = 0.0 ! ! D61 D(20,17,18,19) 0.0339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063576 0.174227 0.086193 2 8 0 -0.004867 -0.103707 1.475668 3 6 0 1.217740 -0.098275 2.083819 4 6 0 1.217318 -0.402261 3.454094 5 6 0 2.405087 -0.419739 4.170054 6 6 0 3.633733 -0.138035 3.537960 7 6 0 3.621914 0.126711 2.161875 8 6 0 2.431586 0.165924 1.436938 9 1 0 2.462838 0.389804 0.376708 10 1 0 4.569675 0.319032 1.668152 11 7 0 4.880755 -0.150053 4.184916 12 6 0 4.981229 0.173883 5.420980 13 6 0 6.253793 0.123829 6.150398 14 6 0 7.439692 -0.309841 5.531154 15 6 0 8.631471 -0.343873 6.246339 16 6 0 8.660684 0.050625 7.589311 17 6 0 7.488868 0.481364 8.213311 18 6 0 6.293139 0.517678 7.497069 19 1 0 5.378820 0.853959 7.981587 20 1 0 7.506229 0.788633 9.255486 21 1 0 9.594180 0.021044 8.145045 22 1 0 9.543777 -0.679696 5.760316 23 1 0 7.398314 -0.612849 4.489935 24 1 0 4.116325 0.523272 6.005493 25 1 0 2.387284 -0.689440 5.222154 26 1 0 0.270270 -0.634192 3.931735 27 1 0 -1.119012 0.117108 -0.186515 28 1 0 0.315380 1.179527 -0.141476 29 1 0 0.502073 -0.563899 -0.497950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418216 0.000000 3 C 2.388837 1.365520 0.000000 4 C 3.649080 2.344577 1.403588 0.000000 5 C 4.808848 3.628701 2.421881 1.386975 0.000000 6 C 5.067771 4.182540 2.820129 2.432264 1.410131 7 C 4.230077 3.698312 2.415939 2.780598 2.410821 8 C 2.837326 2.451633 1.400599 2.422024 2.795286 9 H 2.552183 2.746058 2.168575 3.413062 3.879197 10 H 4.898018 4.598064 3.403291 3.866284 3.389799 11 N 6.430481 5.586722 4.223146 3.744125 2.490357 12 C 7.342344 6.364251 5.037316 4.285744 2.924672 13 C 8.757070 7.815094 6.476744 5.736977 4.362312 14 C 9.283370 8.480030 7.116288 6.560538 5.216504 15 C 10.668630 9.869311 8.505897 7.922733 6.563883 16 C 11.507596 10.606235 9.259051 8.526947 7.144582 17 C 11.098819 10.094266 8.788270 7.922327 6.557800 18 C 9.769691 8.735460 7.445961 6.554074 5.202376 19 H 9.613478 8.498717 7.280453 6.276494 4.999318 20 H 11.906107 10.850733 9.579379 8.638564 7.303659 21 H 12.579381 11.689220 10.340089 9.610204 8.226658 22 H 11.190446 10.481725 9.120173 8.644394 7.318292 23 H 8.700129 8.009502 6.652344 6.270728 5.007188 24 H 7.254758 6.156025 4.916059 3.971208 2.680754 25 H 5.755931 4.483484 3.400949 2.139469 1.086265 26 H 3.943753 2.527722 2.144691 1.085740 2.158757 27 H 1.091594 2.013190 3.265153 4.356859 5.629136 28 H 1.098211 2.089115 2.720105 4.030344 5.051121 29 H 1.098185 2.089003 2.719286 4.019497 5.043065 6 7 8 9 10 6 C 0.000000 7 C 1.401371 0.000000 8 C 2.439640 1.394257 0.000000 9 H 3.412202 2.144644 1.084060 0.000000 10 H 2.140345 1.085818 2.155998 2.472165 0.000000 11 N 1.404905 2.398743 3.694543 4.543150 2.578935 12 C 2.336408 3.531533 4.730046 5.642127 3.778116 13 C 3.709194 4.778610 6.068586 6.912132 4.792169 14 C 4.299728 5.110582 6.486145 7.199090 4.853376 15 C 5.688151 6.480737 7.863129 8.546512 6.156088 16 C 6.459046 7.406217 8.755949 9.515775 7.201980 17 C 6.091356 7.190200 8.461373 9.310301 7.168482 18 C 4.814243 5.979347 7.194477 8.086228 6.081616 19 H 4.875982 6.122471 7.210548 8.157976 6.387513 20 H 6.967427 8.114515 9.341813 10.218980 8.149326 21 H 7.535083 8.454434 9.814400 10.551734 8.202718 22 H 6.337261 6.976211 8.365998 8.959172 6.518048 23 H 3.912004 4.497556 5.881808 6.502529 4.102690 24 H 2.599796 3.895523 4.882390 5.868138 4.365748 25 H 2.166609 3.399371 3.880911 4.964758 4.290778 26 H 3.422589 3.865863 3.396393 4.300481 4.951497 27 H 6.043625 5.290691 3.904450 3.636102 5.986796 28 H 5.126957 4.164975 2.827917 2.346008 4.702578 29 H 5.126132 4.157526 2.828331 2.349293 4.692223 11 12 13 14 15 11 N 0.000000 12 C 1.281751 0.000000 13 C 2.413165 1.467643 0.000000 14 C 2.895868 2.508021 1.406374 0.000000 15 C 4.284262 3.778036 2.425139 1.390318 0.000000 16 C 5.090977 4.272615 2.805166 2.420076 1.400020 17 C 4.840342 3.765622 2.430813 2.796853 2.419822 18 C 3.662110 2.479808 1.403634 2.421610 2.788260 19 H 3.958639 2.679046 2.156831 3.406794 3.876290 20 H 5.786617 4.632168 3.413522 3.883519 3.406421 21 H 6.158594 5.359404 3.891962 3.403488 2.159875 22 H 4.950372 4.654094 3.409077 2.148599 1.086875 23 H 2.577853 2.707045 2.147035 1.085201 2.162863 24 H 2.086197 1.100811 2.179294 3.458878 4.603964 25 H 2.753942 2.741060 4.058687 5.076062 6.337053 26 H 4.642742 5.006393 6.426477 7.352819 8.680516 27 H 7.428188 8.286143 9.721871 10.301721 11.690425 28 H 6.428693 7.329556 8.715901 9.227826 10.596334 29 H 6.424434 7.459282 8.817924 9.194846 10.565082 16 17 18 19 20 16 C 0.000000 17 C 1.395731 0.000000 18 C 2.414937 1.394306 0.000000 19 H 3.401449 2.155186 1.088035 0.000000 20 H 2.157212 1.086667 2.153378 2.480515 0.000000 21 H 1.086798 2.156130 3.400499 4.299968 2.486325 22 H 2.158342 3.404099 3.875134 4.963165 4.303928 23 H 3.411730 3.881884 3.397404 4.292029 4.968528 24 H 4.835605 4.031161 2.638815 2.368163 4.703650 25 H 6.745864 6.028595 4.678469 4.352682 6.682519 26 H 9.178556 8.466670 7.093191 6.686791 9.095376 27 H 12.494413 12.032679 10.683534 10.463396 12.806136 28 H 11.431692 11.033985 9.722089 9.577504 11.839088 29 H 11.504102 11.215790 9.931091 9.884105 12.083752 21 22 23 24 25 21 H 0.000000 22 H 2.486063 0.000000 23 H 4.310855 2.494262 0.000000 24 H 5.902272 5.564573 3.789345 0.000000 25 H 7.809445 7.176705 5.064823 2.252526 0.000000 26 H 10.252640 9.452180 7.149899 4.520214 2.479916 27 H 13.571906 12.234981 9.744069 8.118786 6.496025 28 H 12.494185 11.110858 8.650465 7.256933 6.046020 29 H 12.558262 10.996895 8.511142 7.519277 6.024066 26 27 28 29 26 H 0.000000 27 H 4.410730 0.000000 28 H 4.458997 1.785565 0.000000 29 H 4.436303 1.785687 1.789262 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941574 -0.455336 0.281319 2 8 0 5.014488 0.560393 -0.065293 3 6 0 3.684838 0.249503 -0.060559 4 6 0 2.815895 1.286707 -0.433667 5 6 0 1.444682 1.079646 -0.458142 6 6 0 0.897143 -0.173565 -0.114434 7 6 0 1.779744 -1.209591 0.219488 8 6 0 3.158360 -1.006611 0.266057 9 1 0 3.807016 -1.829452 0.544201 10 1 0 1.361624 -2.182389 0.459989 11 7 0 -0.475816 -0.471127 -0.128490 12 6 0 -1.345348 0.433067 0.134629 13 6 0 -2.790035 0.180552 0.079042 14 6 0 -3.303270 -1.074805 -0.293192 15 6 0 -4.676858 -1.285924 -0.334057 16 6 0 -5.560565 -0.250262 -0.007677 17 6 0 -5.061172 0.999620 0.361736 18 6 0 -3.683897 1.212568 0.404835 19 1 0 -3.292739 2.185992 0.693387 20 1 0 -5.742872 1.806760 0.616011 21 1 0 -6.633589 -0.419214 -0.042379 22 1 0 -5.065512 -2.259198 -0.622123 23 1 0 -2.603733 -1.865676 -0.543855 24 1 0 -1.056168 1.452619 0.432410 25 1 0 0.791458 1.885156 -0.781289 26 1 0 3.244246 2.244511 -0.712880 27 1 0 6.929325 0.004155 0.212073 28 1 0 5.781271 -0.816622 1.305938 29 1 0 5.887919 -1.305312 -0.411987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5344651 0.1733387 0.1642631 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17786 -14.32701 -10.24583 -10.24144 -10.22838 Alpha occ. eigenvalues -- -10.21108 -10.19678 -10.19470 -10.19421 -10.19262 Alpha occ. eigenvalues -- -10.19122 -10.18913 -10.18832 -10.18726 -10.18596 Alpha occ. eigenvalues -- -10.18469 -1.06341 -0.92751 -0.85612 -0.83873 Alpha occ. eigenvalues -- -0.76800 -0.74912 -0.74596 -0.73645 -0.69600 Alpha occ. eigenvalues -- -0.64041 -0.61195 -0.60773 -0.58867 -0.55641 Alpha occ. eigenvalues -- -0.53367 -0.51244 -0.50179 -0.48277 -0.46822 Alpha occ. eigenvalues -- -0.46034 -0.44711 -0.43728 -0.42692 -0.42051 Alpha occ. eigenvalues -- -0.41953 -0.41154 -0.39452 -0.38659 -0.37390 Alpha occ. eigenvalues -- -0.36153 -0.35300 -0.34260 -0.34120 -0.32568 Alpha occ. eigenvalues -- -0.30616 -0.26195 -0.25237 -0.25058 -0.24518 Alpha occ. eigenvalues -- -0.19916 Alpha virt. eigenvalues -- -0.05260 -0.00056 0.00075 0.02250 0.06424 Alpha virt. eigenvalues -- 0.09503 0.09714 0.10755 0.12028 0.13658 Alpha virt. eigenvalues -- 0.15023 0.15453 0.15851 0.16539 0.16575 Alpha virt. eigenvalues -- 0.16890 0.17869 0.18077 0.18968 0.19451 Alpha virt. eigenvalues -- 0.21545 0.24707 0.25515 0.27255 0.28881 Alpha virt. eigenvalues -- 0.30500 0.31590 0.33624 0.33854 0.34780 Alpha virt. eigenvalues -- 0.35741 0.38169 0.43094 0.48399 0.49435 Alpha virt. eigenvalues -- 0.50950 0.52064 0.52237 0.52644 0.54085 Alpha virt. eigenvalues -- 0.54602 0.54895 0.55665 0.55875 0.56741 Alpha virt. eigenvalues -- 0.57330 0.58001 0.58923 0.59275 0.59526 Alpha virt. eigenvalues -- 0.59641 0.60488 0.61064 0.61608 0.62142 Alpha virt. eigenvalues -- 0.62642 0.63422 0.64869 0.65386 0.65962 Alpha virt. eigenvalues -- 0.67061 0.68813 0.70214 0.72852 0.74163 Alpha virt. eigenvalues -- 0.76730 0.78317 0.80531 0.82023 0.82820 Alpha virt. eigenvalues -- 0.83565 0.84149 0.84293 0.84582 0.85655 Alpha virt. eigenvalues -- 0.86079 0.86798 0.87908 0.88227 0.89472 Alpha virt. eigenvalues -- 0.91036 0.92249 0.92560 0.93866 0.94919 Alpha virt. eigenvalues -- 0.95270 0.98051 0.99756 1.01097 1.02005 Alpha virt. eigenvalues -- 1.03681 1.04687 1.08100 1.08465 1.09698 Alpha virt. eigenvalues -- 1.11025 1.14810 1.16283 1.17288 1.19331 Alpha virt. eigenvalues -- 1.20420 1.24397 1.25423 1.25920 1.28462 Alpha virt. eigenvalues -- 1.29857 1.32590 1.34611 1.34811 1.37652 Alpha virt. eigenvalues -- 1.41088 1.43130 1.43623 1.44954 1.45507 Alpha virt. eigenvalues -- 1.46554 1.47117 1.48138 1.49116 1.50947 Alpha virt. eigenvalues -- 1.51183 1.52293 1.54448 1.61965 1.66031 Alpha virt. eigenvalues -- 1.70443 1.75185 1.78121 1.80582 1.81107 Alpha virt. eigenvalues -- 1.82815 1.83653 1.84583 1.87443 1.89241 Alpha virt. eigenvalues -- 1.89761 1.91408 1.94171 1.96014 1.97550 Alpha virt. eigenvalues -- 1.98254 1.98445 2.01640 2.03454 2.04992 Alpha virt. eigenvalues -- 2.05720 2.07461 2.09541 2.10762 2.12700 Alpha virt. eigenvalues -- 2.13300 2.14293 2.14735 2.15271 2.18993 Alpha virt. eigenvalues -- 2.20119 2.23910 2.24736 2.27453 2.28370 Alpha virt. eigenvalues -- 2.30433 2.30913 2.31750 2.33492 2.35476 Alpha virt. eigenvalues -- 2.36643 2.42932 2.47643 2.49940 2.53904 Alpha virt. eigenvalues -- 2.54036 2.57314 2.59418 2.59868 2.64024 Alpha virt. eigenvalues -- 2.65112 2.66111 2.68373 2.70776 2.73113 Alpha virt. eigenvalues -- 2.74489 2.74736 2.76664 2.79434 2.82496 Alpha virt. eigenvalues -- 2.86474 2.93893 2.96528 2.99757 3.08791 Alpha virt. eigenvalues -- 3.19330 3.25339 3.42124 3.44508 4.05148 Alpha virt. eigenvalues -- 4.06818 4.09116 4.10996 4.11352 4.12130 Alpha virt. eigenvalues -- 4.13114 4.20017 4.24151 4.32249 4.32781 Alpha virt. eigenvalues -- 4.35853 4.41043 4.49011 4.70505 4.78621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893978 0.249224 -0.043268 0.004164 -0.000119 -0.000010 2 O 0.249224 8.197955 0.279876 -0.053644 0.003265 0.000144 3 C -0.043268 0.279876 4.514003 0.536543 -0.015837 -0.034759 4 C 0.004164 -0.053644 0.536543 5.004563 0.491588 -0.008534 5 C -0.000119 0.003265 -0.015837 0.491588 5.050227 0.481430 6 C -0.000010 0.000144 -0.034759 -0.008534 0.481430 4.591145 7 C 0.000353 0.003773 -0.003459 -0.035552 -0.063293 0.530321 8 C -0.006649 -0.061468 0.467862 -0.064328 -0.042378 -0.015836 9 H 0.006029 -0.007735 -0.046510 0.004671 0.000481 0.003348 10 H -0.000007 -0.000043 0.003620 0.000115 0.008017 -0.035283 11 N -0.000000 0.000000 0.000138 0.006111 -0.066842 0.305282 12 C -0.000000 -0.000000 0.000013 0.000431 -0.011407 -0.048100 13 C -0.000000 -0.000000 -0.000000 0.000005 0.000472 0.004728 14 C 0.000000 0.000000 0.000000 -0.000001 0.000026 0.000437 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000005 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000013 -0.000153 19 H 0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000003 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000032 -0.000050 24 H 0.000000 0.000000 -0.000005 -0.000828 0.010326 -0.010541 25 H 0.000003 -0.000057 0.004162 -0.041957 0.350505 -0.042892 26 H -0.000217 0.000122 -0.036138 0.342969 -0.037942 0.003405 27 H 0.386288 -0.033583 0.003199 -0.000110 0.000004 0.000000 28 H 0.362664 -0.035519 -0.004421 0.000037 -0.000006 -0.000001 29 H 0.362640 -0.035519 -0.004182 0.000044 0.000004 -0.000006 7 8 9 10 11 12 1 C 0.000353 -0.006649 0.006029 -0.000007 -0.000000 -0.000000 2 O 0.003773 -0.061468 -0.007735 -0.000043 0.000000 -0.000000 3 C -0.003459 0.467862 -0.046510 0.003620 0.000138 0.000013 4 C -0.035552 -0.064328 0.004671 0.000115 0.006111 0.000431 5 C -0.063293 -0.042378 0.000481 0.008017 -0.066842 -0.011407 6 C 0.530321 -0.015836 0.003348 -0.035283 0.305282 -0.048100 7 C 5.005412 0.471175 -0.036145 0.343079 -0.062534 0.002305 8 C 0.471175 5.120220 0.353363 -0.042732 0.005443 -0.000200 9 H -0.036145 0.353363 0.592507 -0.005967 -0.000105 0.000001 10 H 0.343079 -0.042732 -0.005967 0.590727 -0.000095 0.000252 11 N -0.062534 0.005443 -0.000105 -0.000095 6.895396 0.516403 12 C 0.002305 -0.000200 0.000001 0.000252 0.516403 4.941557 13 C -0.000389 0.000003 -0.000000 -0.000065 -0.060297 0.341059 14 C 0.000003 -0.000000 -0.000000 0.000001 -0.004472 -0.052418 15 C -0.000000 0.000000 -0.000000 0.000000 0.000527 0.007262 16 C -0.000000 0.000000 -0.000000 0.000000 0.000006 0.000456 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000147 0.005865 18 C 0.000004 -0.000000 0.000000 0.000000 0.004278 -0.041708 19 H 0.000000 -0.000000 -0.000000 0.000000 0.000074 -0.009373 20 H 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000169 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000006 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000184 23 H -0.000051 0.000000 -0.000000 0.000127 0.018532 -0.013937 24 H 0.000759 -0.000006 -0.000000 0.000119 -0.068032 0.325068 25 H 0.006143 0.000225 0.000015 -0.000177 -0.008992 0.003083 26 H 0.000180 0.007361 -0.000172 0.000016 -0.000094 -0.000004 27 H 0.000002 0.000225 -0.000105 -0.000000 -0.000000 -0.000000 28 H -0.000150 0.004716 0.001791 -0.000001 0.000000 0.000000 29 H -0.000180 0.004649 0.001822 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000005 -0.000001 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000472 0.000026 0.000000 0.000000 -0.000000 -0.000013 6 C 0.004728 0.000437 -0.000005 0.000000 0.000002 -0.000153 7 C -0.000389 0.000003 -0.000000 -0.000000 -0.000000 0.000004 8 C 0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 H -0.000065 0.000001 0.000000 0.000000 -0.000000 0.000000 11 N -0.060297 -0.004472 0.000527 0.000006 -0.000147 0.004278 12 C 0.341059 -0.052418 0.007262 0.000456 0.005865 -0.041708 13 C 4.765721 0.506423 -0.016010 -0.033667 -0.012853 0.514409 14 C 0.506423 5.011005 0.503923 -0.034047 -0.042604 -0.062592 15 C -0.016010 0.503923 4.897339 0.536702 -0.024727 -0.046208 16 C -0.033667 -0.034047 0.536702 4.857782 0.548843 -0.035644 17 C -0.012853 -0.042604 -0.024727 0.548843 4.868271 0.516937 18 C 0.514409 -0.062592 -0.046208 -0.035644 0.516937 5.019065 19 H -0.043792 0.006521 0.000261 0.004695 -0.045337 0.351019 20 H 0.003287 0.000826 0.004486 -0.042504 0.358246 -0.039255 21 H 0.000603 0.004495 -0.042989 0.359546 -0.042755 0.004829 22 H 0.003194 -0.038948 0.358842 -0.043318 0.004526 0.000863 23 H -0.038028 0.353814 -0.047502 0.004405 0.000224 0.006628 24 H -0.070439 0.009054 -0.000126 -0.000008 0.000063 -0.007112 25 H -0.000294 0.000010 -0.000000 -0.000000 -0.000000 -0.000001 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 4 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000828 5 C -0.000005 -0.000000 0.000000 -0.000000 0.000032 0.010326 6 C 0.000003 -0.000000 -0.000000 0.000000 -0.000050 -0.010541 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000051 0.000759 8 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000006 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000127 0.000119 11 N 0.000074 0.000001 0.000000 -0.000000 0.018532 -0.068032 12 C -0.009373 -0.000169 0.000006 -0.000184 -0.013937 0.325068 13 C -0.043792 0.003287 0.000603 0.003194 -0.038028 -0.070439 14 C 0.006521 0.000826 0.004495 -0.038948 0.353814 0.009054 15 C 0.000261 0.004486 -0.042989 0.358842 -0.047502 -0.000126 16 C 0.004695 -0.042504 0.359546 -0.043318 0.004405 -0.000008 17 C -0.045337 0.358246 -0.042755 0.004526 0.000224 0.000063 18 C 0.351019 -0.039255 0.004829 0.000863 0.006628 -0.007112 19 H 0.602441 -0.005334 -0.000176 0.000018 -0.000149 0.009249 20 H -0.005334 0.593453 -0.005461 -0.000181 0.000016 0.000000 21 H -0.000176 -0.005461 0.594792 -0.005431 -0.000152 -0.000000 22 H 0.000018 -0.000181 -0.005431 0.591680 -0.004831 0.000002 23 H -0.000149 0.000016 -0.000152 -0.004831 0.563207 0.000511 24 H 0.009249 0.000000 -0.000000 0.000002 0.000511 0.676595 25 H 0.000005 0.000000 -0.000000 0.000000 0.000002 0.007035 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000026 27 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000003 -0.000217 0.386288 0.362664 0.362640 2 O -0.000057 0.000122 -0.033583 -0.035519 -0.035519 3 C 0.004162 -0.036138 0.003199 -0.004421 -0.004182 4 C -0.041957 0.342969 -0.000110 0.000037 0.000044 5 C 0.350505 -0.037942 0.000004 -0.000006 0.000004 6 C -0.042892 0.003405 0.000000 -0.000001 -0.000006 7 C 0.006143 0.000180 0.000002 -0.000150 -0.000180 8 C 0.000225 0.007361 0.000225 0.004716 0.004649 9 H 0.000015 -0.000172 -0.000105 0.001791 0.001822 10 H -0.000177 0.000016 -0.000000 -0.000001 0.000005 11 N -0.008992 -0.000094 -0.000000 0.000000 0.000000 12 C 0.003083 -0.000004 -0.000000 0.000000 0.000000 13 C -0.000294 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000010 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.000001 0.000000 0.000000 0.000000 -0.000000 19 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 24 H 0.007035 0.000026 0.000000 -0.000000 0.000000 25 H 0.596699 -0.006239 -0.000000 -0.000000 0.000000 26 H -0.006239 0.587519 -0.000030 0.000028 0.000031 27 H -0.000000 -0.000030 0.537931 -0.031943 -0.031722 28 H -0.000000 0.000028 -0.031943 0.600175 -0.049678 29 H 0.000000 0.000031 -0.031722 -0.049678 0.599289 Mulliken charges: 1 1 C -0.215075 2 O -0.506789 3 C 0.379164 4 C -0.186286 5 C -0.158535 6 C 0.275926 7 C -0.161753 8 C -0.201643 9 H 0.132710 10 H 0.138290 11 N -0.480580 12 C 0.033739 13 C 0.135931 14 C -0.161455 15 C -0.131776 16 C -0.123248 17 C -0.134554 18 C -0.185346 19 H 0.129881 20 H 0.132591 21 H 0.132692 22 H 0.133767 23 H 0.157201 24 H 0.118289 25 H 0.132723 26 H 0.139179 27 H 0.169846 28 H 0.152309 29 H 0.152802 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259882 2 O -0.506789 3 C 0.379164 4 C -0.047107 5 C -0.025812 6 C 0.275926 7 C -0.023463 8 C -0.068933 11 N -0.480580 12 C 0.152029 13 C 0.135931 14 C -0.004254 15 C 0.001992 16 C 0.009444 17 C -0.001963 18 C -0.055465 Electronic spatial extent (au): = 6261.7083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4309 Y= -0.0007 Z= 0.6099 Tot= 0.7468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3911 YY= -85.6717 ZZ= -96.2939 XY= -7.1791 XZ= 2.0765 YZ= 0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.7277 YY= -1.5528 ZZ= -12.1750 XY= -7.1791 XZ= 2.0765 YZ= 0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.0199 YYY= 1.7034 ZZZ= 0.5047 XYY= -0.1779 XXY= -36.8404 XXZ= 14.5899 XZZ= 15.3148 YZZ= 0.8028 YYZ= -0.5721 XYZ= -12.7259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6473.6108 YYYY= -575.0921 ZZZZ= -158.9630 XXXY= -168.4201 XXXZ= 72.8952 YYYX= 9.7691 YYYZ= -0.1292 ZZZX= 5.5959 ZZZY= -0.6043 XXYY= -1305.2097 XXZZ= -1369.4451 YYZZ= -129.2302 XXYZ= 26.8593 YYXZ= -1.8934 ZZXY= 0.7098 N-N= 9.347464029604D+02 E-N=-3.427621628230D+03 KE= 6.648653732002D+02 B after Tr= -0.020409 0.128107 0.014883 Rot= 0.999994 -0.003138 -0.000340 0.001607 Ang= -0.41 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 N,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,13,B17,14,A16,15,D15,0 H,18,B18,13,A17,14,D16,0 H,17,B19,18,A18,13,D17,0 H,16,B20,15,A19,14,D18,0 H,15,B21,16,A20,17,D19,0 H,14,B22,15,A21,16,D20,0 H,12,B23,13,A22,14,D21,0 H,5,B24,6,A23,7,D22,0 H,4,B25,5,A24,6,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.41821578 B2=1.36552041 B3=1.4035884 B4=1.38697509 B5=1.41013124 B6=1.40137076 B7=1.40059933 B8=1.08406007 B9=1.08581792 B10=1.40490513 B11=1.28175074 B12=1.46764293 B13=1.40637442 B14=1.39031786 B15=1.40002016 B16=1.3957311 B17=1.40363366 B18=1.08803548 B19=1.08666696 B20=1.08679838 B21=1.08687468 B22=1.08520145 B23=1.10081123 B24=1.0862646 B25=1.08574047 B26=1.09159427 B27=1.09821119 B28=1.09818519 A1=118.20458131 A2=115.70011467 A3=120.42580365 A4=120.81391529 A5=118.07039557 A6=119.47295195 A7=121.04081334 A8=120.25083612 A9=124.41994793 A10=120.76384693 A11=122.5907146 A12=121.52233661 A13=120.2561401 A14=120.29366124 A15=119.88770506 A16=119.03410286 A17=119.36754586 A18=119.93355457 A19=120.0507455 A20=119.90096881 A21=121.29232408 A22=115.35262429 A23=119.87000959 A24=121.14462404 A25=105.93418982 A26=111.6057445 A27=111.59811326 D1=-178.95367845 D2=-179.76753347 D3=-0.21510944 D4=-1.54724743 D5=1.08060565 D6=179.13684544 D7=179.31885342 D8=-179.20632231 D9=-31.77243044 D10=177.48881124 D11=-1.15814587 D12=179.85260174 D13=0.12616988 D14=-0.06310849 D15=-0.10873271 D16=-179.98916306 D17=-179.98487301 D18=179.90863025 D19=-179.97647702 D20=-179.9398007 D21=179.64888725 D22=176.2174292 D23=178.98943913 D24=179.95571378 D25=-61.23430492 D26=61.13421162 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C14H13N1O1\BESSELMAN\13-Feb- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H13ON E-imine conformer 1\\0,1\C,-0.0635758635,0.1742269641,0.0861926511\O,-0.00486 69052,-0.1037072075,1.4756680374\C,1.217740336,-0.0982751101,2.0838193 41\C,1.2173181048,-0.4022609213,3.4540940732\C,2.40508733,-0.419738701 7,4.1700540482\C,3.6337330261,-0.1380345733,3.5379601768\C,3.621914179 1,0.126710631,2.1618750395\C,2.4315862811,0.1659237403,1.4369379886\H, 2.4628380229,0.3898040894,0.3767082291\H,4.5696752285,0.3190318,1.6681 523343\N,4.8807545664,-0.1500528045,4.1849155683\C,4.9812287288,0.1738 82696,5.4209801625\C,6.2537931939,0.1238293155,6.1503978116\C,7.439691 9676,-0.3098414516,5.5311540972\C,8.6314707501,-0.343873151,6.24633863 01\C,8.6606842893,0.0506252989,7.5893107068\C,7.4888678978,0.481363888 9,8.2133106341\C,6.2931386419,0.5176777034,7.4970688281\H,5.3788201948 ,0.853959296,7.9815868168\H,7.5062292779,0.7886327626,9.2554860095\H,9 .5941804391,0.0210439863,8.1450449904\H,9.543776576,-0.6796957184,5.76 03161576\H,7.3983142129,-0.6128494656,4.4899354778\H,4.1163254442,0.52 32721559,6.0054925109\H,2.3872839026,-0.6894399688,5.2221543522\H,0.27 02702546,-0.6341920203,3.9317348379\H,-1.1190122611,0.1171083202,-0.18 65151256\H,0.3153798571,1.1795265485,-0.1414762452\H,0.5020729798,-0.5 638986541,-0.4979500317\\Version=ES64L-G16RevC.01\State=1-A\HF=-671.27 46784\RMSD=3.470e-09\RMSF=4.532e-06\Dipole=-0.1245205,0.2373048,-0.120 4598\Quadrupole=0.2866128,-9.0574902,8.7708774,-1.0883337,6.6199827,-0 .2394128\PG=C01 [X(C14H13N1O1)]\\@ The archive entry for this job was punched. THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 26 minutes 53.0 seconds. Elapsed time: 0 days 0 hours 26 minutes 58.6 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 13:04:46 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.chk" ---------------------------- C14H13ON E-imine conformer 1 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0635758635,0.1742269641,0.0861926511 O,0,-0.0048669052,-0.1037072075,1.4756680374 C,0,1.217740336,-0.0982751101,2.083819341 C,0,1.2173181048,-0.4022609213,3.4540940732 C,0,2.40508733,-0.4197387017,4.1700540482 C,0,3.6337330261,-0.1380345733,3.5379601768 C,0,3.6219141791,0.126710631,2.1618750395 C,0,2.4315862811,0.1659237403,1.4369379886 H,0,2.4628380229,0.3898040894,0.3767082291 H,0,4.5696752285,0.3190318,1.6681523343 N,0,4.8807545664,-0.1500528045,4.1849155683 C,0,4.9812287288,0.173882696,5.4209801625 C,0,6.2537931939,0.1238293155,6.1503978116 C,0,7.4396919676,-0.3098414516,5.5311540972 C,0,8.6314707501,-0.343873151,6.2463386301 C,0,8.6606842893,0.0506252989,7.5893107068 C,0,7.4888678978,0.4813638889,8.2133106341 C,0,6.2931386419,0.5176777034,7.4970688281 H,0,5.3788201948,0.853959296,7.9815868168 H,0,7.5062292779,0.7886327626,9.2554860095 H,0,9.5941804391,0.0210439863,8.1450449904 H,0,9.543776576,-0.6796957184,5.7603161576 H,0,7.3983142129,-0.6128494656,4.4899354778 H,0,4.1163254442,0.5232721559,6.0054925109 H,0,2.3872839026,-0.6894399688,5.2221543522 H,0,0.2702702546,-0.6341920203,3.9317348379 H,0,-1.1190122611,0.1171083202,-0.1865151256 H,0,0.3153798571,1.1795265485,-0.1414762452 H,0,0.5020729798,-0.5638986541,-0.4979500317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3655 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4036 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4006 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.387 calculate D2E/DX2 analytically ! ! R9 R(4,26) 1.0857 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4101 calculate D2E/DX2 analytically ! ! R11 R(5,25) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4049 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3943 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4676 calculate D2E/DX2 analytically ! ! R19 R(12,24) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4064 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.4036 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3903 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.0852 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0869 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3957 calculate D2E/DX2 analytically ! ! R27 R(16,21) 1.0868 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.3943 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0867 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.088 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 105.9342 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.6057 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.5981 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.2533 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 109.2663 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 109.1027 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2046 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.7001 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.8209 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.473 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4258 calculate D2E/DX2 analytically ! ! A12 A(3,4,26) 118.4249 calculate D2E/DX2 analytically ! ! A13 A(5,4,26) 121.1446 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.8139 calculate D2E/DX2 analytically ! ! A15 A(4,5,25) 119.2788 calculate D2E/DX2 analytically ! ! A16 A(6,5,25) 119.87 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.0704 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 124.4199 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.4704 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.5389 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.203 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.2508 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.6337 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.0408 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.3216 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 120.7638 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 122.5907 calculate D2E/DX2 analytically ! ! A28 A(11,12,24) 122.0516 calculate D2E/DX2 analytically ! ! A29 A(13,12,24) 115.3526 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 121.5223 calculate D2E/DX2 analytically ! ! A31 A(12,13,18) 119.4435 calculate D2E/DX2 analytically ! ! A32 A(14,13,18) 119.0341 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 120.2561 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 118.4515 calculate D2E/DX2 analytically ! ! A35 A(15,14,23) 121.2923 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 120.2937 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 119.8053 calculate D2E/DX2 analytically ! ! A38 A(16,15,22) 119.901 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.8877 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 120.0507 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 120.0615 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 119.8928 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 120.1737 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 119.9336 calculate D2E/DX2 analytically ! ! A45 A(13,18,17) 120.6355 calculate D2E/DX2 analytically ! ! A46 A(13,18,19) 119.3675 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 119.9969 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) 179.9557 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) -61.2343 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 61.1342 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -178.9537 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.1469 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.7675 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,26) 1.0066 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 1.0806 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,26) -178.1453 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.2167 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0678 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.1476 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.1368 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.2151 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,25) -177.9928 calculate D2E/DX2 analytically ! ! D16 D(26,4,5,6) 178.9894 calculate D2E/DX2 analytically ! ! D17 D(26,4,5,25) 1.2117 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -1.5472 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.2063 calculate D2E/DX2 analytically ! ! D20 D(25,5,6,7) 176.2174 calculate D2E/DX2 analytically ! ! D21 D(25,5,6,11) -1.4416 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 2.5063 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -178.4738 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.6701 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -0.6502 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -31.7724 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) 150.5556 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,3) -1.6811 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 179.0221 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,3) 179.3189 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) 0.022 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,13) 177.4888 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,24) -3.3717 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) -1.1581 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,18) 178.803 calculate D2E/DX2 analytically ! ! D36 D(24,12,13,14) 179.6489 calculate D2E/DX2 analytically ! ! D37 D(24,12,13,18) -0.3899 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) 179.8526 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,23) -0.0833 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,15) -0.1087 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,23) 179.9554 calculate D2E/DX2 analytically ! ! D42 D(12,13,18,17) -179.9327 calculate D2E/DX2 analytically ! ! D43 D(12,13,18,19) 0.0487 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,17) 0.0295 calculate D2E/DX2 analytically ! ! D45 D(14,13,18,19) -179.9892 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 0.1262 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,22) -179.9604 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,16) -179.9398 calculate D2E/DX2 analytically ! ! D49 D(23,14,15,22) -0.0263 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) -0.0631 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,21) 179.9086 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,17) -179.9765 calculate D2E/DX2 analytically ! ! D53 D(22,15,16,21) -0.0047 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,18) -0.0163 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,20) -179.9988 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,18) -179.988 calculate D2E/DX2 analytically ! ! D57 D(21,16,17,20) 0.0295 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,13) 0.0326 calculate D2E/DX2 analytically ! ! D59 D(16,17,18,19) -179.9486 calculate D2E/DX2 analytically ! ! D60 D(20,17,18,13) -179.9849 calculate D2E/DX2 analytically ! ! D61 D(20,17,18,19) 0.0339 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 -0.063576 0.174227 0.086193 2 8 0 -0.004867 -0.103707 1.475668 3 6 0 1.217740 -0.098275 2.083819 4 6 0 1.217318 -0.402261 3.454094 5 6 0 2.405087 -0.419739 4.170054 6 6 0 3.633733 -0.138035 3.537960 7 6 0 3.621914 0.126711 2.161875 8 6 0 2.431586 0.165924 1.436938 9 1 0 2.462838 0.389804 0.376708 10 1 0 4.569675 0.319032 1.668152 11 7 0 4.880755 -0.150053 4.184916 12 6 0 4.981229 0.173883 5.420980 13 6 0 6.253793 0.123829 6.150398 14 6 0 7.439692 -0.309841 5.531154 15 6 0 8.631471 -0.343873 6.246339 16 6 0 8.660684 0.050625 7.589311 17 6 0 7.488868 0.481364 8.213311 18 6 0 6.293139 0.517678 7.497069 19 1 0 5.378820 0.853959 7.981587 20 1 0 7.506229 0.788633 9.255486 21 1 0 9.594180 0.021044 8.145045 22 1 0 9.543777 -0.679696 5.760316 23 1 0 7.398314 -0.612849 4.489935 24 1 0 4.116325 0.523272 6.005493 25 1 0 2.387284 -0.689440 5.222154 26 1 0 0.270270 -0.634192 3.931735 27 1 0 -1.119012 0.117108 -0.186515 28 1 0 0.315380 1.179527 -0.141476 29 1 0 0.502073 -0.563899 -0.497950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418216 0.000000 3 C 2.388837 1.365520 0.000000 4 C 3.649080 2.344577 1.403588 0.000000 5 C 4.808848 3.628701 2.421881 1.386975 0.000000 6 C 5.067771 4.182540 2.820129 2.432264 1.410131 7 C 4.230077 3.698312 2.415939 2.780598 2.410821 8 C 2.837326 2.451633 1.400599 2.422024 2.795286 9 H 2.552183 2.746058 2.168575 3.413062 3.879197 10 H 4.898018 4.598064 3.403291 3.866284 3.389799 11 N 6.430481 5.586722 4.223146 3.744125 2.490357 12 C 7.342344 6.364251 5.037316 4.285744 2.924672 13 C 8.757070 7.815094 6.476744 5.736977 4.362312 14 C 9.283370 8.480030 7.116288 6.560538 5.216504 15 C 10.668630 9.869311 8.505897 7.922733 6.563883 16 C 11.507596 10.606235 9.259051 8.526947 7.144582 17 C 11.098819 10.094266 8.788270 7.922327 6.557800 18 C 9.769691 8.735460 7.445961 6.554074 5.202376 19 H 9.613478 8.498717 7.280453 6.276494 4.999318 20 H 11.906107 10.850733 9.579379 8.638564 7.303659 21 H 12.579381 11.689220 10.340089 9.610204 8.226658 22 H 11.190446 10.481725 9.120173 8.644394 7.318292 23 H 8.700129 8.009502 6.652344 6.270728 5.007188 24 H 7.254758 6.156025 4.916059 3.971208 2.680754 25 H 5.755931 4.483484 3.400949 2.139469 1.086265 26 H 3.943753 2.527722 2.144691 1.085740 2.158757 27 H 1.091594 2.013190 3.265153 4.356859 5.629136 28 H 1.098211 2.089115 2.720105 4.030344 5.051121 29 H 1.098185 2.089003 2.719286 4.019497 5.043065 6 7 8 9 10 6 C 0.000000 7 C 1.401371 0.000000 8 C 2.439640 1.394257 0.000000 9 H 3.412202 2.144644 1.084060 0.000000 10 H 2.140345 1.085818 2.155998 2.472165 0.000000 11 N 1.404905 2.398743 3.694543 4.543150 2.578935 12 C 2.336408 3.531533 4.730046 5.642127 3.778116 13 C 3.709194 4.778610 6.068586 6.912132 4.792169 14 C 4.299728 5.110582 6.486145 7.199090 4.853376 15 C 5.688151 6.480737 7.863129 8.546512 6.156088 16 C 6.459046 7.406217 8.755949 9.515775 7.201980 17 C 6.091356 7.190200 8.461373 9.310301 7.168482 18 C 4.814243 5.979347 7.194477 8.086228 6.081616 19 H 4.875982 6.122471 7.210548 8.157976 6.387513 20 H 6.967427 8.114515 9.341813 10.218980 8.149326 21 H 7.535083 8.454434 9.814400 10.551734 8.202718 22 H 6.337261 6.976211 8.365998 8.959172 6.518048 23 H 3.912004 4.497556 5.881808 6.502529 4.102690 24 H 2.599796 3.895523 4.882390 5.868138 4.365748 25 H 2.166609 3.399371 3.880911 4.964758 4.290778 26 H 3.422589 3.865863 3.396393 4.300481 4.951497 27 H 6.043625 5.290691 3.904450 3.636102 5.986796 28 H 5.126957 4.164975 2.827917 2.346008 4.702578 29 H 5.126132 4.157526 2.828331 2.349293 4.692223 11 12 13 14 15 11 N 0.000000 12 C 1.281751 0.000000 13 C 2.413165 1.467643 0.000000 14 C 2.895868 2.508021 1.406374 0.000000 15 C 4.284262 3.778036 2.425139 1.390318 0.000000 16 C 5.090977 4.272615 2.805166 2.420076 1.400020 17 C 4.840342 3.765622 2.430813 2.796853 2.419822 18 C 3.662110 2.479808 1.403634 2.421610 2.788260 19 H 3.958639 2.679046 2.156831 3.406794 3.876290 20 H 5.786617 4.632168 3.413522 3.883519 3.406421 21 H 6.158594 5.359404 3.891962 3.403488 2.159875 22 H 4.950372 4.654094 3.409077 2.148599 1.086875 23 H 2.577853 2.707045 2.147035 1.085201 2.162863 24 H 2.086197 1.100811 2.179294 3.458878 4.603964 25 H 2.753942 2.741060 4.058687 5.076062 6.337053 26 H 4.642742 5.006393 6.426477 7.352819 8.680516 27 H 7.428188 8.286143 9.721871 10.301721 11.690425 28 H 6.428693 7.329556 8.715901 9.227826 10.596334 29 H 6.424434 7.459282 8.817924 9.194846 10.565082 16 17 18 19 20 16 C 0.000000 17 C 1.395731 0.000000 18 C 2.414937 1.394306 0.000000 19 H 3.401449 2.155186 1.088035 0.000000 20 H 2.157212 1.086667 2.153378 2.480515 0.000000 21 H 1.086798 2.156130 3.400499 4.299968 2.486325 22 H 2.158342 3.404099 3.875134 4.963165 4.303928 23 H 3.411730 3.881884 3.397404 4.292029 4.968528 24 H 4.835605 4.031161 2.638815 2.368163 4.703650 25 H 6.745864 6.028595 4.678469 4.352682 6.682519 26 H 9.178556 8.466670 7.093191 6.686791 9.095376 27 H 12.494413 12.032679 10.683534 10.463396 12.806136 28 H 11.431692 11.033985 9.722089 9.577504 11.839088 29 H 11.504102 11.215790 9.931091 9.884105 12.083752 21 22 23 24 25 21 H 0.000000 22 H 2.486063 0.000000 23 H 4.310855 2.494262 0.000000 24 H 5.902272 5.564573 3.789345 0.000000 25 H 7.809445 7.176705 5.064823 2.252526 0.000000 26 H 10.252640 9.452180 7.149899 4.520214 2.479916 27 H 13.571906 12.234981 9.744069 8.118786 6.496025 28 H 12.494185 11.110858 8.650465 7.256933 6.046020 29 H 12.558262 10.996895 8.511142 7.519277 6.024066 26 27 28 29 26 H 0.000000 27 H 4.410730 0.000000 28 H 4.458997 1.785565 0.000000 29 H 4.436303 1.785687 1.789262 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.941574 -0.455336 0.281319 2 8 0 5.014488 0.560393 -0.065293 3 6 0 3.684838 0.249503 -0.060559 4 6 0 2.815895 1.286707 -0.433667 5 6 0 1.444682 1.079646 -0.458142 6 6 0 0.897143 -0.173565 -0.114434 7 6 0 1.779744 -1.209591 0.219488 8 6 0 3.158360 -1.006611 0.266057 9 1 0 3.807016 -1.829452 0.544201 10 1 0 1.361624 -2.182389 0.459989 11 7 0 -0.475816 -0.471127 -0.128490 12 6 0 -1.345348 0.433067 0.134629 13 6 0 -2.790035 0.180552 0.079042 14 6 0 -3.303270 -1.074805 -0.293192 15 6 0 -4.676858 -1.285924 -0.334057 16 6 0 -5.560565 -0.250262 -0.007677 17 6 0 -5.061172 0.999620 0.361736 18 6 0 -3.683897 1.212568 0.404835 19 1 0 -3.292739 2.185992 0.693387 20 1 0 -5.742872 1.806760 0.616011 21 1 0 -6.633589 -0.419214 -0.042379 22 1 0 -5.065512 -2.259198 -0.622123 23 1 0 -2.603733 -1.865676 -0.543855 24 1 0 -1.056168 1.452619 0.432410 25 1 0 0.791458 1.885156 -0.781289 26 1 0 3.244246 2.244511 -0.712880 27 1 0 6.929325 0.004155 0.212073 28 1 0 5.781271 -0.816622 1.305938 29 1 0 5.887919 -1.305312 -0.411987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5344651 0.1733387 0.1642631 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7464029604 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106881/Gau-600299.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) = -671.274678404 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 266 NOA= 56 NOB= 56 NVA= 210 NVB= 210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.31D-14 1.11D-09 XBig12= 4.97D+02 1.74D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 5.94D+01 1.28D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 6.34D-01 1.19D-01. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 2.46D-03 5.39D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 3.14D-06 1.63D-04. 65 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 2.54D-09 4.47D-06. 7 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 1.92D-12 1.00D-07. 2 vectors produced by pass 7 Test12= 1.31D-14 1.11D-09 XBig12= 1.64D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 90 vectors. Isotropic polarizability for W= 0.000000 180.96 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17786 -14.32701 -10.24583 -10.24144 -10.22838 Alpha occ. eigenvalues -- -10.21108 -10.19678 -10.19470 -10.19421 -10.19262 Alpha occ. eigenvalues -- -10.19122 -10.18913 -10.18832 -10.18726 -10.18596 Alpha occ. eigenvalues -- -10.18469 -1.06341 -0.92751 -0.85612 -0.83873 Alpha occ. eigenvalues -- -0.76800 -0.74912 -0.74596 -0.73645 -0.69600 Alpha occ. eigenvalues -- -0.64041 -0.61195 -0.60773 -0.58867 -0.55641 Alpha occ. eigenvalues -- -0.53367 -0.51244 -0.50179 -0.48277 -0.46822 Alpha occ. eigenvalues -- -0.46034 -0.44711 -0.43728 -0.42692 -0.42051 Alpha occ. eigenvalues -- -0.41953 -0.41154 -0.39452 -0.38659 -0.37390 Alpha occ. eigenvalues -- -0.36153 -0.35300 -0.34260 -0.34120 -0.32568 Alpha occ. eigenvalues -- -0.30616 -0.26195 -0.25237 -0.25058 -0.24518 Alpha occ. eigenvalues -- -0.19916 Alpha virt. eigenvalues -- -0.05260 -0.00056 0.00075 0.02250 0.06424 Alpha virt. eigenvalues -- 0.09503 0.09714 0.10755 0.12028 0.13658 Alpha virt. eigenvalues -- 0.15023 0.15453 0.15851 0.16539 0.16575 Alpha virt. eigenvalues -- 0.16890 0.17869 0.18077 0.18968 0.19451 Alpha virt. eigenvalues -- 0.21545 0.24707 0.25515 0.27255 0.28881 Alpha virt. eigenvalues -- 0.30500 0.31590 0.33624 0.33854 0.34780 Alpha virt. eigenvalues -- 0.35741 0.38169 0.43094 0.48399 0.49435 Alpha virt. eigenvalues -- 0.50950 0.52064 0.52237 0.52644 0.54085 Alpha virt. eigenvalues -- 0.54602 0.54895 0.55665 0.55875 0.56741 Alpha virt. eigenvalues -- 0.57330 0.58001 0.58923 0.59275 0.59526 Alpha virt. eigenvalues -- 0.59641 0.60488 0.61064 0.61608 0.62142 Alpha virt. eigenvalues -- 0.62642 0.63422 0.64869 0.65386 0.65962 Alpha virt. eigenvalues -- 0.67061 0.68813 0.70214 0.72852 0.74163 Alpha virt. eigenvalues -- 0.76730 0.78317 0.80531 0.82023 0.82820 Alpha virt. eigenvalues -- 0.83565 0.84149 0.84293 0.84582 0.85655 Alpha virt. eigenvalues -- 0.86079 0.86798 0.87908 0.88227 0.89472 Alpha virt. eigenvalues -- 0.91036 0.92249 0.92560 0.93866 0.94919 Alpha virt. eigenvalues -- 0.95270 0.98051 0.99756 1.01097 1.02005 Alpha virt. eigenvalues -- 1.03681 1.04687 1.08100 1.08465 1.09698 Alpha virt. eigenvalues -- 1.11025 1.14810 1.16283 1.17288 1.19331 Alpha virt. eigenvalues -- 1.20420 1.24397 1.25423 1.25920 1.28462 Alpha virt. eigenvalues -- 1.29857 1.32590 1.34611 1.34811 1.37652 Alpha virt. eigenvalues -- 1.41088 1.43130 1.43623 1.44954 1.45507 Alpha virt. eigenvalues -- 1.46554 1.47117 1.48138 1.49115 1.50947 Alpha virt. eigenvalues -- 1.51183 1.52293 1.54448 1.61965 1.66031 Alpha virt. eigenvalues -- 1.70443 1.75185 1.78121 1.80582 1.81107 Alpha virt. eigenvalues -- 1.82815 1.83653 1.84583 1.87443 1.89241 Alpha virt. eigenvalues -- 1.89761 1.91408 1.94171 1.96014 1.97550 Alpha virt. eigenvalues -- 1.98254 1.98445 2.01640 2.03454 2.04992 Alpha virt. eigenvalues -- 2.05720 2.07461 2.09541 2.10762 2.12700 Alpha virt. eigenvalues -- 2.13300 2.14293 2.14735 2.15271 2.18993 Alpha virt. eigenvalues -- 2.20119 2.23910 2.24736 2.27453 2.28370 Alpha virt. eigenvalues -- 2.30433 2.30913 2.31750 2.33492 2.35476 Alpha virt. eigenvalues -- 2.36643 2.42932 2.47643 2.49940 2.53904 Alpha virt. eigenvalues -- 2.54036 2.57314 2.59418 2.59868 2.64024 Alpha virt. eigenvalues -- 2.65112 2.66111 2.68373 2.70776 2.73113 Alpha virt. eigenvalues -- 2.74489 2.74736 2.76664 2.79434 2.82496 Alpha virt. eigenvalues -- 2.86474 2.93893 2.96528 2.99757 3.08791 Alpha virt. eigenvalues -- 3.19330 3.25339 3.42124 3.44508 4.05148 Alpha virt. eigenvalues -- 4.06818 4.09116 4.10996 4.11352 4.12130 Alpha virt. eigenvalues -- 4.13114 4.20017 4.24151 4.32249 4.32781 Alpha virt. eigenvalues -- 4.35853 4.41043 4.49011 4.70505 4.78621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893978 0.249224 -0.043268 0.004164 -0.000119 -0.000010 2 O 0.249224 8.197955 0.279875 -0.053644 0.003265 0.000144 3 C -0.043268 0.279875 4.514004 0.536543 -0.015837 -0.034759 4 C 0.004164 -0.053644 0.536543 5.004563 0.491588 -0.008534 5 C -0.000119 0.003265 -0.015837 0.491588 5.050227 0.481430 6 C -0.000010 0.000144 -0.034759 -0.008534 0.481430 4.591145 7 C 0.000353 0.003773 -0.003459 -0.035552 -0.063293 0.530321 8 C -0.006649 -0.061468 0.467862 -0.064328 -0.042378 -0.015836 9 H 0.006029 -0.007735 -0.046510 0.004671 0.000481 0.003348 10 H -0.000007 -0.000043 0.003620 0.000115 0.008017 -0.035283 11 N -0.000000 0.000000 0.000138 0.006111 -0.066842 0.305282 12 C -0.000000 -0.000000 0.000013 0.000431 -0.011407 -0.048100 13 C -0.000000 -0.000000 -0.000000 0.000005 0.000472 0.004728 14 C 0.000000 0.000000 0.000000 -0.000001 0.000026 0.000437 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000005 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000013 -0.000153 19 H 0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000003 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000032 -0.000050 24 H 0.000000 0.000000 -0.000005 -0.000828 0.010326 -0.010541 25 H 0.000003 -0.000057 0.004162 -0.041957 0.350505 -0.042892 26 H -0.000217 0.000122 -0.036138 0.342969 -0.037942 0.003405 27 H 0.386288 -0.033583 0.003199 -0.000110 0.000004 0.000000 28 H 0.362664 -0.035519 -0.004421 0.000037 -0.000006 -0.000001 29 H 0.362640 -0.035519 -0.004182 0.000044 0.000004 -0.000006 7 8 9 10 11 12 1 C 0.000353 -0.006649 0.006029 -0.000007 -0.000000 -0.000000 2 O 0.003773 -0.061468 -0.007735 -0.000043 0.000000 -0.000000 3 C -0.003459 0.467862 -0.046510 0.003620 0.000138 0.000013 4 C -0.035552 -0.064328 0.004671 0.000115 0.006111 0.000431 5 C -0.063293 -0.042378 0.000481 0.008017 -0.066842 -0.011407 6 C 0.530321 -0.015836 0.003348 -0.035283 0.305282 -0.048100 7 C 5.005411 0.471175 -0.036145 0.343079 -0.062534 0.002305 8 C 0.471175 5.120220 0.353363 -0.042733 0.005443 -0.000200 9 H -0.036145 0.353363 0.592507 -0.005967 -0.000105 0.000001 10 H 0.343079 -0.042733 -0.005967 0.590727 -0.000095 0.000252 11 N -0.062534 0.005443 -0.000105 -0.000095 6.895396 0.516403 12 C 0.002305 -0.000200 0.000001 0.000252 0.516403 4.941557 13 C -0.000389 0.000003 -0.000000 -0.000065 -0.060297 0.341059 14 C 0.000003 -0.000000 -0.000000 0.000001 -0.004472 -0.052418 15 C -0.000000 0.000000 -0.000000 0.000000 0.000527 0.007262 16 C -0.000000 0.000000 -0.000000 0.000000 0.000006 0.000456 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000147 0.005865 18 C 0.000004 -0.000000 0.000000 0.000000 0.004278 -0.041708 19 H 0.000000 -0.000000 -0.000000 0.000000 0.000074 -0.009373 20 H 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000169 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000006 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000184 23 H -0.000051 0.000000 -0.000000 0.000127 0.018532 -0.013937 24 H 0.000759 -0.000006 -0.000000 0.000119 -0.068032 0.325068 25 H 0.006143 0.000225 0.000015 -0.000177 -0.008992 0.003083 26 H 0.000180 0.007361 -0.000172 0.000016 -0.000094 -0.000004 27 H 0.000002 0.000225 -0.000105 -0.000000 -0.000000 -0.000000 28 H -0.000150 0.004716 0.001791 -0.000001 0.000000 0.000000 29 H -0.000180 0.004649 0.001822 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000005 -0.000001 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000472 0.000026 0.000000 0.000000 -0.000000 -0.000013 6 C 0.004728 0.000437 -0.000005 0.000000 0.000002 -0.000153 7 C -0.000389 0.000003 -0.000000 -0.000000 -0.000000 0.000004 8 C 0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 H -0.000065 0.000001 0.000000 0.000000 -0.000000 0.000000 11 N -0.060297 -0.004472 0.000527 0.000006 -0.000147 0.004278 12 C 0.341059 -0.052418 0.007262 0.000456 0.005865 -0.041708 13 C 4.765720 0.506423 -0.016010 -0.033667 -0.012853 0.514409 14 C 0.506423 5.011004 0.503923 -0.034047 -0.042604 -0.062592 15 C -0.016010 0.503923 4.897339 0.536702 -0.024727 -0.046208 16 C -0.033667 -0.034047 0.536702 4.857783 0.548843 -0.035644 17 C -0.012853 -0.042604 -0.024727 0.548843 4.868271 0.516937 18 C 0.514409 -0.062592 -0.046208 -0.035644 0.516937 5.019064 19 H -0.043792 0.006521 0.000261 0.004695 -0.045337 0.351019 20 H 0.003287 0.000826 0.004486 -0.042504 0.358246 -0.039255 21 H 0.000603 0.004495 -0.042989 0.359546 -0.042755 0.004829 22 H 0.003194 -0.038948 0.358842 -0.043318 0.004526 0.000863 23 H -0.038028 0.353814 -0.047502 0.004405 0.000224 0.006628 24 H -0.070439 0.009054 -0.000126 -0.000008 0.000063 -0.007112 25 H -0.000294 0.000010 -0.000000 -0.000000 -0.000000 -0.000001 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 4 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000828 5 C -0.000005 -0.000000 0.000000 -0.000000 0.000032 0.010326 6 C 0.000003 -0.000000 -0.000000 0.000000 -0.000050 -0.010541 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000051 0.000759 8 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000006 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000127 0.000119 11 N 0.000074 0.000001 0.000000 -0.000000 0.018532 -0.068032 12 C -0.009373 -0.000169 0.000006 -0.000184 -0.013937 0.325068 13 C -0.043792 0.003287 0.000603 0.003194 -0.038028 -0.070439 14 C 0.006521 0.000826 0.004495 -0.038948 0.353814 0.009054 15 C 0.000261 0.004486 -0.042989 0.358842 -0.047502 -0.000126 16 C 0.004695 -0.042504 0.359546 -0.043318 0.004405 -0.000008 17 C -0.045337 0.358246 -0.042755 0.004526 0.000224 0.000063 18 C 0.351019 -0.039255 0.004829 0.000863 0.006628 -0.007112 19 H 0.602441 -0.005334 -0.000176 0.000018 -0.000149 0.009249 20 H -0.005334 0.593453 -0.005461 -0.000181 0.000016 0.000000 21 H -0.000176 -0.005461 0.594792 -0.005431 -0.000152 -0.000000 22 H 0.000018 -0.000181 -0.005431 0.591680 -0.004831 0.000002 23 H -0.000149 0.000016 -0.000152 -0.004831 0.563207 0.000511 24 H 0.009249 0.000000 -0.000000 0.000002 0.000511 0.676595 25 H 0.000005 0.000000 -0.000000 0.000000 0.000002 0.007035 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000026 27 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000003 -0.000217 0.386288 0.362664 0.362640 2 O -0.000057 0.000122 -0.033583 -0.035519 -0.035519 3 C 0.004162 -0.036138 0.003199 -0.004421 -0.004182 4 C -0.041957 0.342969 -0.000110 0.000037 0.000044 5 C 0.350505 -0.037942 0.000004 -0.000006 0.000004 6 C -0.042892 0.003405 0.000000 -0.000001 -0.000006 7 C 0.006143 0.000180 0.000002 -0.000150 -0.000180 8 C 0.000225 0.007361 0.000225 0.004716 0.004649 9 H 0.000015 -0.000172 -0.000105 0.001791 0.001822 10 H -0.000177 0.000016 -0.000000 -0.000001 0.000005 11 N -0.008992 -0.000094 -0.000000 0.000000 0.000000 12 C 0.003083 -0.000004 -0.000000 0.000000 0.000000 13 C -0.000294 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000010 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.000001 0.000000 0.000000 0.000000 -0.000000 19 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 24 H 0.007035 0.000026 0.000000 -0.000000 0.000000 25 H 0.596699 -0.006239 -0.000000 -0.000000 0.000000 26 H -0.006239 0.587519 -0.000030 0.000028 0.000031 27 H -0.000000 -0.000030 0.537931 -0.031943 -0.031722 28 H -0.000000 0.000028 -0.031943 0.600174 -0.049678 29 H 0.000000 0.000031 -0.031722 -0.049678 0.599289 Mulliken charges: 1 1 C -0.215075 2 O -0.506790 3 C 0.379163 4 C -0.186286 5 C -0.158535 6 C 0.275926 7 C -0.161753 8 C -0.201643 9 H 0.132710 10 H 0.138290 11 N -0.480580 12 C 0.033739 13 C 0.135931 14 C -0.161455 15 C -0.131776 16 C -0.123249 17 C -0.134554 18 C -0.185346 19 H 0.129881 20 H 0.132591 21 H 0.132692 22 H 0.133767 23 H 0.157201 24 H 0.118289 25 H 0.132723 26 H 0.139179 27 H 0.169846 28 H 0.152309 29 H 0.152802 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259882 2 O -0.506790 3 C 0.379163 4 C -0.047107 5 C -0.025811 6 C 0.275926 7 C -0.023463 8 C -0.068933 11 N -0.480580 12 C 0.152028 13 C 0.135931 14 C -0.004254 15 C 0.001991 16 C 0.009443 17 C -0.001964 18 C -0.055464 APT charges: 1 1 C 0.617639 2 O -1.088245 3 C 0.731954 4 C -0.200568 5 C 0.031432 6 C 0.130438 7 C 0.061582 8 C -0.177946 9 H 0.027091 10 H 0.042060 11 N -0.420936 12 C 0.457236 13 C -0.069424 14 C -0.062229 15 C -0.022108 16 C -0.037573 17 C -0.021050 18 C -0.031813 19 H 0.029268 20 H 0.006987 21 H 0.010766 22 H 0.008521 23 H 0.066474 24 H -0.032934 25 H 0.034048 26 H 0.030825 27 H -0.023139 28 H -0.049653 29 H -0.048703 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.496143 2 O -1.088245 3 C 0.731954 4 C -0.169743 5 C 0.065480 6 C 0.130438 7 C 0.103642 8 C -0.150855 11 N -0.420936 12 C 0.424302 13 C -0.069424 14 C 0.004245 15 C -0.013587 16 C -0.026807 17 C -0.014063 18 C -0.002545 Electronic spatial extent (au): = 6261.7083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4309 Y= -0.0007 Z= 0.6099 Tot= 0.7468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3912 YY= -85.6717 ZZ= -96.2939 XY= -7.1791 XZ= 2.0765 YZ= 0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.7277 YY= -1.5527 ZZ= -12.1750 XY= -7.1791 XZ= 2.0765 YZ= 0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.0202 YYY= 1.7034 ZZZ= 0.5047 XYY= -0.1779 XXY= -36.8404 XXZ= 14.5899 XZZ= 15.3148 YZZ= 0.8028 YYZ= -0.5721 XYZ= -12.7259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6473.6135 YYYY= -575.0921 ZZZZ= -158.9630 XXXY= -168.4203 XXXZ= 72.8953 YYYX= 9.7691 YYYZ= -0.1292 ZZZX= 5.5959 ZZZY= -0.6043 XXYY= -1305.2097 XXZZ= -1369.4452 YYZZ= -129.2302 XXYZ= 26.8593 YYXZ= -1.8934 ZZXY= 0.7098 N-N= 9.347464029604D+02 E-N=-3.427621626276D+03 KE= 6.648653734351D+02 Exact polarizability: 330.753 -5.239 145.626 0.065 2.794 66.486 Approx polarizability: 442.896 -10.349 263.035 -2.661 5.725 104.714 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 --- -0.5509 -0.0003 0.0004 0.0005 1.4026 3.9539 Low frequencies --- 33.7425 42.6962 59.7452 Diagonal vibrational polarizability: 36.7603188 7.3467618 46.6147580 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 -- 33.7413 42.6951 59.7449 Red. masses -- 3.7021 4.8140 4.5463 Frc consts -- 0.0025 0.0052 0.0096 IR Inten -- 1.3120 0.4805 0.1752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.19 0.03 0.02 -0.21 -0.03 -0.17 0.00 2 8 -0.02 0.03 0.01 -0.00 0.01 -0.15 0.04 -0.12 -0.04 3 6 -0.01 0.00 -0.02 -0.00 0.01 -0.02 0.02 -0.03 -0.00 4 6 -0.02 -0.05 -0.15 -0.03 -0.03 -0.05 0.08 -0.00 -0.06 5 6 -0.01 -0.08 -0.17 -0.03 -0.04 0.04 0.06 0.08 -0.05 6 6 0.00 -0.05 -0.07 -0.00 -0.02 0.16 -0.01 0.13 0.02 7 6 0.01 -0.01 0.04 0.02 0.01 0.21 -0.06 0.10 0.10 8 6 0.00 0.02 0.07 0.02 0.03 0.12 -0.06 0.02 0.09 9 1 0.01 0.06 0.17 0.05 0.06 0.16 -0.10 0.01 0.15 10 1 0.02 0.00 0.12 0.05 0.03 0.31 -0.12 0.14 0.15 11 7 0.00 -0.06 -0.07 0.00 -0.04 0.18 -0.01 0.16 0.01 12 6 0.02 -0.05 -0.02 -0.00 -0.03 0.16 -0.03 0.16 -0.06 13 6 0.01 -0.02 -0.00 -0.00 -0.02 0.07 -0.02 0.08 -0.05 14 6 -0.03 0.04 -0.13 0.00 0.02 -0.07 0.08 0.06 -0.10 15 6 -0.03 0.07 -0.10 0.00 0.05 -0.20 0.10 -0.07 -0.05 16 6 0.00 0.06 0.06 -0.00 0.04 -0.19 0.02 -0.17 0.06 17 6 0.04 0.00 0.18 -0.01 0.00 -0.05 -0.08 -0.15 0.11 18 6 0.05 -0.03 0.15 -0.01 -0.03 0.08 -0.10 -0.02 0.05 19 1 0.08 -0.08 0.25 -0.01 -0.06 0.19 -0.17 0.00 0.09 20 1 0.07 -0.01 0.31 -0.02 -0.00 -0.04 -0.14 -0.23 0.19 21 1 -0.00 0.08 0.08 -0.00 0.07 -0.30 0.03 -0.27 0.10 22 1 -0.07 0.12 -0.21 0.01 0.08 -0.32 0.17 -0.09 -0.10 23 1 -0.06 0.05 -0.25 0.01 0.03 -0.08 0.14 0.13 -0.18 24 1 0.05 -0.08 0.02 -0.00 -0.04 0.17 -0.06 0.19 -0.12 25 1 -0.02 -0.12 -0.26 -0.06 -0.08 0.01 0.11 0.10 -0.10 26 1 -0.03 -0.07 -0.23 -0.06 -0.05 -0.15 0.13 -0.04 -0.12 27 1 -0.02 0.12 0.20 0.03 0.01 -0.36 0.00 -0.25 -0.05 28 1 -0.07 0.22 0.22 0.16 0.08 -0.17 -0.03 -0.09 0.03 29 1 0.06 0.02 0.29 -0.06 -0.02 -0.16 -0.11 -0.21 0.06 4 5 6 A A A Frequencies -- 88.3373 128.1626 170.5046 Red. masses -- 3.6663 4.5172 4.6173 Frc consts -- 0.0169 0.0437 0.0791 IR Inten -- 1.9701 0.9477 6.4597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.24 -0.05 -0.09 -0.07 0.00 0.12 -0.04 2 8 0.01 -0.06 -0.15 -0.03 0.03 0.21 -0.10 0.07 0.12 3 6 0.01 -0.04 -0.13 -0.03 0.02 0.04 -0.07 -0.06 -0.01 4 6 0.01 -0.01 -0.05 0.00 -0.01 -0.11 -0.09 -0.09 -0.04 5 6 0.00 0.03 0.03 0.00 -0.01 -0.20 -0.07 -0.12 -0.03 6 6 -0.01 0.03 0.02 -0.01 0.02 -0.14 -0.04 -0.11 0.05 7 6 -0.01 -0.01 -0.09 -0.04 0.02 -0.06 -0.02 -0.12 -0.03 8 6 -0.00 -0.04 -0.16 -0.05 0.03 0.04 -0.02 -0.10 -0.09 9 1 -0.01 -0.07 -0.23 -0.07 0.05 0.14 0.02 -0.09 -0.14 10 1 -0.02 -0.01 -0.12 -0.06 0.04 -0.04 -0.00 -0.13 -0.03 11 7 -0.01 0.05 0.08 -0.01 0.05 -0.11 -0.04 -0.02 0.18 12 6 -0.00 0.04 0.14 0.03 -0.00 0.16 0.03 0.12 -0.02 13 6 -0.00 0.02 0.12 0.03 -0.00 0.18 0.04 0.15 -0.04 14 6 0.05 0.01 0.09 0.07 -0.01 0.16 0.14 0.12 -0.05 15 6 0.05 -0.01 -0.03 0.08 -0.02 -0.00 0.16 0.00 -0.02 16 6 0.01 -0.02 -0.12 0.04 -0.00 -0.14 0.09 -0.07 0.04 17 6 -0.03 -0.02 -0.07 0.00 -0.01 -0.07 -0.00 -0.03 0.02 18 6 -0.04 0.00 0.05 -0.00 -0.01 0.11 -0.02 0.10 -0.04 19 1 -0.08 0.01 0.08 -0.04 -0.01 0.14 -0.09 0.13 -0.05 20 1 -0.07 -0.03 -0.13 -0.03 -0.00 -0.17 -0.07 -0.09 0.04 21 1 0.02 -0.03 -0.22 0.05 0.01 -0.30 0.11 -0.16 0.09 22 1 0.09 -0.02 -0.06 0.11 -0.02 -0.03 0.23 -0.02 -0.02 23 1 0.08 0.02 0.14 0.10 -0.01 0.23 0.21 0.19 -0.07 24 1 -0.01 0.03 0.18 0.07 -0.06 0.34 0.10 0.15 -0.22 25 1 0.00 0.06 0.10 0.01 -0.04 -0.28 -0.09 -0.14 -0.04 26 1 0.01 -0.00 -0.03 0.02 -0.02 -0.15 -0.10 -0.08 -0.05 27 1 -0.03 0.06 0.37 -0.04 -0.13 -0.06 -0.05 0.26 0.13 28 1 -0.25 0.23 0.27 0.02 -0.29 -0.13 -0.02 -0.14 -0.14 29 1 0.17 -0.10 0.39 -0.17 0.06 -0.25 0.16 0.27 -0.24 7 8 9 A A A Frequencies -- 197.2801 227.4456 257.3919 Red. masses -- 3.8468 3.0730 1.3512 Frc consts -- 0.0882 0.0937 0.0527 IR Inten -- 3.8248 2.1305 6.1909 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.00 0.21 0.16 -0.03 0.02 0.02 -0.01 2 8 0.09 0.03 0.15 0.02 -0.02 -0.03 -0.00 -0.02 -0.05 3 6 0.10 -0.02 -0.04 0.03 -0.09 0.06 -0.00 -0.02 -0.01 4 6 0.10 -0.04 -0.12 0.05 -0.08 0.06 0.00 -0.01 0.00 5 6 0.09 -0.00 -0.07 0.04 -0.04 0.01 -0.00 0.00 0.02 6 6 0.03 0.04 0.04 -0.01 -0.03 -0.06 -0.00 0.01 0.02 7 6 0.05 0.02 -0.03 -0.03 -0.05 -0.02 -0.02 0.01 0.06 8 6 0.07 -0.02 -0.09 -0.01 -0.08 0.07 -0.01 -0.00 0.04 9 1 0.05 -0.05 -0.12 -0.03 -0.08 0.11 -0.01 -0.01 0.02 10 1 0.05 0.03 -0.01 -0.05 -0.05 -0.03 -0.02 0.02 0.07 11 7 0.02 0.03 0.17 -0.04 0.06 -0.15 -0.01 0.02 -0.10 12 6 -0.06 0.02 -0.03 -0.02 0.03 0.03 0.00 -0.02 0.07 13 6 -0.08 -0.04 0.02 -0.04 0.06 0.03 0.00 0.01 -0.02 14 6 -0.12 -0.02 0.01 -0.02 0.05 0.03 0.00 0.01 -0.03 15 6 -0.14 0.01 -0.02 -0.01 -0.00 0.02 0.00 -0.00 0.01 16 6 -0.13 0.02 -0.03 -0.05 -0.03 -0.01 0.00 -0.01 0.03 17 6 -0.10 -0.01 0.01 -0.09 -0.01 -0.01 0.00 0.00 -0.02 18 6 -0.09 -0.04 0.03 -0.09 0.03 0.02 0.00 0.01 -0.03 19 1 -0.09 -0.04 0.04 -0.14 0.05 0.03 0.00 0.01 -0.04 20 1 -0.08 0.01 0.03 -0.12 -0.03 -0.03 0.00 0.00 -0.02 21 1 -0.13 0.04 -0.06 -0.05 -0.06 -0.03 0.00 -0.02 0.08 22 1 -0.15 0.02 -0.05 0.03 -0.02 0.02 0.00 -0.01 0.03 23 1 -0.15 -0.05 0.00 0.01 0.07 0.05 0.00 0.01 -0.03 24 1 -0.14 0.12 -0.26 0.02 -0.03 0.22 0.02 -0.09 0.28 25 1 0.11 0.01 -0.09 0.08 -0.01 0.01 -0.00 0.00 0.01 26 1 0.11 -0.05 -0.15 0.08 -0.09 0.09 0.01 -0.02 -0.01 27 1 0.10 0.13 0.31 0.14 0.27 -0.37 -0.03 0.19 0.52 28 1 0.00 -0.33 -0.14 0.50 0.36 0.08 -0.31 -0.34 -0.19 29 1 0.33 0.22 -0.28 0.16 0.01 0.16 0.41 0.23 -0.31 10 11 12 A A A Frequencies -- 279.0522 323.4093 396.5011 Red. masses -- 2.8133 4.3312 5.5316 Frc consts -- 0.1291 0.2669 0.5124 IR Inten -- 4.7041 0.4811 3.3539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 0.07 0.10 -0.02 0.09 -0.01 -0.01 2 8 0.04 0.03 0.07 -0.11 -0.04 0.09 0.02 -0.10 -0.12 3 6 0.03 0.04 -0.04 -0.08 -0.12 -0.03 -0.02 0.05 0.19 4 6 0.01 0.00 -0.08 0.02 -0.06 -0.10 -0.01 0.08 0.19 5 6 0.00 -0.02 -0.01 0.00 0.13 0.01 -0.00 0.01 -0.25 6 6 0.02 -0.02 0.04 -0.03 0.16 0.06 -0.02 0.01 -0.21 7 6 0.05 -0.01 -0.03 -0.14 0.06 -0.01 -0.03 0.03 -0.16 8 6 0.05 0.03 -0.05 -0.12 -0.10 -0.04 -0.05 0.05 0.11 9 1 0.06 0.04 -0.05 -0.16 -0.14 -0.04 -0.08 0.02 0.10 10 1 0.10 -0.03 -0.03 -0.28 0.11 -0.05 -0.08 0.04 -0.19 11 7 0.01 0.00 0.00 0.02 0.10 0.07 0.00 -0.06 0.25 12 6 0.00 -0.06 0.23 -0.03 0.00 0.09 -0.00 -0.03 0.12 13 6 -0.02 0.03 -0.04 0.04 -0.14 -0.04 0.01 -0.04 0.10 14 6 -0.03 0.06 -0.13 0.01 -0.12 -0.08 -0.00 0.01 -0.07 15 6 -0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.02 -0.07 16 6 -0.04 -0.05 0.13 0.08 0.04 0.05 0.00 -0.03 0.11 17 6 -0.04 0.01 -0.05 0.14 0.03 -0.01 0.01 0.02 -0.05 18 6 -0.04 0.04 -0.13 0.14 -0.07 -0.06 0.01 0.01 -0.08 19 1 -0.06 0.06 -0.16 0.25 -0.11 -0.09 0.02 0.04 -0.18 20 1 -0.05 0.01 -0.06 0.20 0.08 -0.01 0.01 0.04 -0.12 21 1 -0.03 -0.12 0.31 0.07 0.10 0.13 0.00 -0.06 0.24 22 1 -0.01 -0.02 0.05 -0.11 0.02 0.00 -0.02 0.05 -0.16 23 1 -0.03 0.07 -0.18 -0.04 -0.15 -0.11 -0.01 0.03 -0.18 24 1 0.02 -0.17 0.58 -0.15 0.02 0.15 -0.01 0.07 -0.19 25 1 -0.03 -0.05 -0.01 0.05 0.18 0.04 0.05 0.01 -0.36 26 1 -0.03 0.01 -0.12 0.15 -0.13 -0.13 0.03 0.09 0.27 27 1 0.02 -0.20 -0.23 -0.01 0.23 -0.23 0.03 0.12 0.13 28 1 0.11 0.10 0.10 0.31 0.14 0.04 0.00 -0.05 -0.04 29 1 -0.28 -0.13 0.14 0.07 0.05 0.05 0.29 -0.00 -0.03 13 14 15 A A A Frequencies -- 418.0743 432.2607 437.2366 Red. masses -- 3.0004 3.3508 5.3917 Frc consts -- 0.3090 0.3689 0.6073 IR Inten -- 0.1255 5.9493 0.9393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.06 0.02 -0.02 0.26 -0.09 0.05 2 8 -0.00 -0.00 -0.00 -0.03 0.02 -0.04 0.13 -0.12 0.07 3 6 -0.00 0.00 0.01 -0.01 -0.01 0.05 0.04 0.09 -0.08 4 6 -0.00 0.01 0.02 0.03 -0.06 -0.17 -0.08 0.03 -0.13 5 6 0.00 -0.01 -0.02 0.02 0.05 0.17 -0.14 0.04 0.12 6 6 -0.00 0.00 -0.00 0.04 -0.01 -0.03 -0.16 -0.00 0.01 7 6 -0.00 0.00 0.01 0.03 -0.08 -0.24 -0.07 0.09 -0.05 8 6 0.00 -0.00 -0.01 0.00 0.04 0.25 -0.08 0.17 -0.00 9 1 0.00 -0.01 -0.03 -0.01 0.09 0.43 -0.10 0.19 0.09 10 1 -0.00 0.01 0.03 0.03 -0.14 -0.48 0.03 0.04 -0.07 11 7 0.00 -0.00 0.02 0.04 0.01 0.05 -0.15 -0.18 -0.00 12 6 -0.00 0.01 -0.02 0.02 0.02 -0.01 -0.08 -0.10 -0.04 13 6 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.04 0.03 0.01 14 6 -0.00 0.06 -0.20 -0.01 0.01 -0.02 0.05 0.02 -0.00 15 6 0.00 -0.06 0.21 -0.01 0.00 0.01 0.08 -0.02 0.00 16 6 0.00 0.01 -0.02 -0.02 -0.00 0.01 0.10 -0.00 -0.00 17 6 -0.00 0.06 -0.19 -0.01 -0.00 -0.02 0.03 0.03 0.00 18 6 0.00 -0.07 0.21 -0.01 -0.01 0.01 0.02 0.07 0.03 19 1 0.01 -0.14 0.46 -0.02 -0.01 0.02 0.04 0.05 0.03 20 1 -0.00 0.12 -0.40 -0.01 0.01 -0.04 -0.02 -0.01 -0.02 21 1 -0.00 0.02 -0.05 -0.02 -0.01 0.01 0.10 -0.01 -0.01 22 1 0.00 -0.13 0.43 -0.00 -0.00 0.02 0.07 -0.02 0.01 23 1 -0.01 0.12 -0.42 -0.02 0.01 -0.05 0.12 0.07 0.00 24 1 -0.01 0.02 -0.05 -0.01 0.04 -0.08 0.03 -0.12 -0.12 25 1 0.00 -0.01 -0.04 0.01 0.12 0.37 -0.12 0.10 0.23 26 1 -0.00 0.01 0.04 0.07 -0.13 -0.35 -0.22 0.08 -0.21 27 1 0.00 0.00 -0.00 -0.05 0.02 0.09 0.20 0.05 -0.00 28 1 0.00 0.00 0.00 -0.13 -0.03 -0.05 0.37 -0.11 0.05 29 1 0.00 -0.00 0.00 -0.02 0.05 -0.06 0.34 -0.09 0.04 16 17 18 A A A Frequencies -- 491.4051 515.3945 542.8470 Red. masses -- 4.0033 3.9320 4.5012 Frc consts -- 0.5696 0.6154 0.7815 IR Inten -- 3.4684 2.6326 28.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 -0.02 -0.01 0.00 -0.10 0.04 -0.02 2 8 0.07 -0.01 -0.05 0.08 0.10 -0.00 0.10 0.18 -0.07 3 6 0.02 0.10 0.12 0.08 -0.00 -0.08 0.13 -0.08 0.11 4 6 -0.05 0.01 0.01 -0.00 -0.05 0.02 0.08 -0.18 0.05 5 6 -0.03 -0.14 -0.05 0.01 -0.11 0.07 0.04 0.03 -0.03 6 6 -0.05 -0.07 0.08 -0.06 -0.09 -0.06 -0.11 0.09 0.03 7 6 0.01 -0.10 -0.08 -0.02 -0.05 0.03 -0.04 0.13 -0.05 8 6 -0.00 0.07 0.01 0.01 0.02 0.01 0.03 -0.08 0.02 9 1 0.04 0.06 -0.12 -0.02 0.05 0.16 -0.16 -0.27 -0.09 10 1 0.13 -0.18 -0.21 0.07 -0.04 0.20 -0.08 0.11 -0.18 11 7 -0.07 0.19 0.02 -0.11 0.14 -0.05 -0.11 -0.11 0.02 12 6 -0.08 0.15 0.07 -0.10 0.13 -0.04 -0.12 -0.11 0.02 13 6 -0.02 -0.02 -0.19 -0.04 -0.12 0.20 -0.10 0.03 -0.06 14 6 0.01 -0.10 -0.01 0.02 -0.08 -0.03 0.02 -0.02 -0.01 15 6 -0.01 -0.04 0.06 0.01 0.00 -0.10 0.05 -0.05 0.01 16 6 0.04 0.07 -0.10 0.07 -0.01 0.15 0.11 0.02 -0.04 17 6 0.06 -0.00 0.09 0.04 0.07 -0.10 0.02 0.04 0.05 18 6 0.05 -0.06 -0.02 0.03 -0.03 0.01 -0.00 0.09 0.01 19 1 0.13 -0.13 0.11 0.11 -0.00 -0.19 0.06 0.05 0.07 20 1 0.09 -0.03 0.26 0.04 0.14 -0.33 -0.06 -0.04 0.11 21 1 0.04 0.12 -0.16 0.07 -0.02 0.23 0.12 0.01 -0.06 22 1 -0.09 -0.06 0.24 -0.07 0.10 -0.32 0.01 -0.06 0.10 23 1 -0.01 -0.17 0.16 0.03 -0.00 -0.24 0.11 0.03 0.08 24 1 -0.19 0.11 0.33 -0.20 0.21 -0.20 -0.06 -0.14 0.03 25 1 -0.08 -0.24 -0.21 0.01 -0.05 0.22 0.23 0.13 -0.16 26 1 -0.16 0.02 -0.15 -0.11 0.03 0.15 0.17 -0.25 -0.05 27 1 0.06 -0.05 0.05 0.04 -0.14 0.04 0.03 -0.24 0.07 28 1 0.01 -0.02 0.00 -0.11 -0.01 -0.01 -0.31 0.07 -0.04 29 1 0.08 -0.04 0.01 -0.13 0.02 -0.01 -0.29 0.05 -0.02 19 20 21 A A A Frequencies -- 556.3248 632.8431 638.8532 Red. masses -- 2.5069 6.4437 5.8948 Frc consts -- 0.4571 1.5205 1.4175 IR Inten -- 9.9859 0.0857 0.7571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.05 -0.04 0.01 2 8 -0.01 -0.03 -0.03 0.03 0.03 -0.01 0.13 0.10 -0.02 3 6 -0.03 0.07 0.19 0.02 0.01 -0.00 0.08 -0.03 0.04 4 6 -0.01 0.01 -0.05 0.00 -0.01 0.00 -0.15 -0.19 0.03 5 6 -0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.18 0.02 0.03 6 6 0.01 0.05 0.20 -0.03 -0.01 0.00 -0.11 0.04 -0.02 7 6 0.01 -0.01 -0.00 -0.04 -0.01 -0.00 -0.05 0.14 -0.01 8 6 0.00 -0.01 -0.05 -0.04 0.01 -0.01 -0.01 -0.03 -0.01 9 1 0.06 -0.10 -0.46 -0.06 -0.00 0.00 -0.17 -0.17 -0.06 10 1 0.03 -0.11 -0.36 -0.04 -0.01 0.01 -0.09 0.14 -0.06 11 7 0.02 -0.00 -0.09 -0.01 0.03 0.01 -0.02 -0.02 -0.01 12 6 0.00 -0.01 -0.08 0.04 0.05 0.01 0.18 0.13 0.02 13 6 -0.00 -0.02 0.11 0.03 0.13 0.04 0.23 -0.01 -0.00 14 6 -0.00 0.01 0.02 -0.26 0.17 0.06 0.04 0.07 0.03 15 6 0.00 0.02 -0.05 -0.22 -0.24 -0.07 -0.02 0.17 0.05 16 6 0.00 -0.03 0.07 -0.02 -0.14 -0.04 -0.23 -0.01 0.01 17 6 -0.01 0.02 -0.06 0.30 -0.22 -0.07 0.00 -0.12 -0.04 18 6 -0.00 0.01 0.03 0.22 0.19 0.05 0.04 -0.22 -0.06 19 1 -0.01 0.04 -0.08 0.04 0.25 0.08 -0.10 -0.17 -0.05 20 1 -0.02 0.05 -0.20 0.21 -0.28 -0.09 0.22 0.06 -0.01 21 1 0.00 -0.04 0.09 -0.09 0.27 0.08 -0.22 -0.04 -0.00 22 1 0.01 0.05 -0.19 -0.04 -0.31 -0.09 0.13 0.12 0.01 23 1 0.01 0.05 -0.09 -0.19 0.23 0.07 -0.17 -0.09 -0.03 24 1 0.02 -0.02 -0.08 0.07 0.04 0.01 0.28 0.09 0.01 25 1 -0.01 -0.15 -0.36 0.02 -0.02 0.00 -0.07 0.07 -0.08 26 1 0.01 -0.12 -0.45 -0.03 -0.00 -0.00 -0.19 -0.20 -0.08 27 1 -0.01 0.03 -0.02 0.03 -0.05 0.02 0.13 -0.20 0.06 28 1 0.02 0.02 0.01 -0.03 0.00 -0.00 -0.07 -0.02 -0.00 29 1 0.05 -0.03 0.02 -0.03 0.00 -0.00 -0.08 -0.02 0.01 22 23 24 A A A Frequencies -- 655.5768 706.8042 728.2977 Red. masses -- 6.6396 2.0243 3.7534 Frc consts -- 1.6813 0.5958 1.1730 IR Inten -- 1.0884 22.0644 8.4887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 2 8 -0.06 -0.09 0.02 0.00 0.00 0.00 0.02 0.03 0.03 3 6 -0.03 -0.08 -0.01 0.00 -0.01 -0.03 0.02 -0.08 -0.26 4 6 -0.25 -0.14 0.04 0.00 0.01 0.02 -0.02 0.03 0.13 5 6 -0.28 0.12 -0.07 0.00 -0.00 -0.02 -0.00 -0.04 -0.14 6 6 0.04 0.07 -0.02 -0.00 0.01 0.03 -0.01 0.08 0.27 7 6 0.30 0.15 -0.05 -0.01 -0.00 -0.02 -0.02 -0.04 -0.13 8 6 0.32 -0.12 0.07 -0.01 0.01 0.02 -0.04 0.03 0.14 9 1 0.31 -0.10 0.13 -0.02 0.02 0.06 -0.07 0.07 0.32 10 1 0.24 0.18 -0.02 -0.01 -0.01 -0.03 -0.03 -0.10 -0.40 11 7 0.03 0.10 -0.03 0.00 -0.01 0.01 0.02 -0.01 -0.03 12 6 -0.07 0.03 -0.02 0.00 -0.00 -0.01 0.00 -0.03 -0.05 13 6 -0.08 0.00 0.01 -0.00 0.04 -0.12 0.01 -0.00 0.01 14 6 -0.03 -0.04 0.00 0.00 -0.03 0.09 0.00 0.02 0.01 15 6 -0.02 -0.08 -0.04 -0.00 0.05 -0.14 0.01 0.01 0.03 16 6 0.09 -0.01 0.01 -0.00 -0.03 0.08 -0.01 -0.01 0.01 17 6 0.02 0.04 -0.00 -0.00 0.04 -0.15 -0.00 -0.02 0.02 18 6 -0.00 0.08 0.04 0.00 -0.03 0.09 0.00 -0.01 0.01 19 1 0.05 0.07 0.02 0.01 -0.15 0.51 -0.01 0.06 -0.18 20 1 -0.07 -0.02 -0.05 0.00 -0.04 0.15 0.00 0.06 -0.19 21 1 0.08 0.04 0.03 0.01 -0.17 0.55 -0.01 0.05 -0.22 22 1 -0.08 -0.05 -0.05 0.01 -0.04 0.14 0.03 0.06 -0.17 23 1 0.05 0.03 0.01 0.01 -0.14 0.47 -0.01 0.06 -0.15 24 1 -0.17 0.04 0.07 0.01 -0.02 0.03 0.02 -0.07 0.09 25 1 -0.28 0.14 -0.02 0.01 -0.01 -0.03 -0.01 -0.12 -0.33 26 1 -0.17 -0.15 0.13 0.00 0.02 0.06 -0.04 0.11 0.35 27 1 -0.03 0.06 -0.02 0.00 -0.00 0.00 0.03 -0.04 0.01 28 1 0.11 -0.06 0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 29 1 0.11 -0.06 0.02 -0.01 0.00 -0.00 -0.03 0.01 -0.01 25 26 27 A A A Frequencies -- 775.5362 776.7905 821.9989 Red. masses -- 5.4515 1.7485 1.2532 Frc consts -- 1.9318 0.6216 0.4989 IR Inten -- 22.5353 19.8457 2.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.18 0.16 -0.04 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 3 6 -0.02 0.01 0.02 0.00 -0.01 -0.04 0.00 -0.00 0.00 4 6 -0.14 0.02 -0.03 0.00 0.00 0.02 -0.00 0.02 0.07 5 6 -0.15 0.09 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.06 6 6 0.13 0.02 -0.03 -0.01 0.01 0.04 -0.01 0.00 0.01 7 6 -0.15 -0.18 0.05 0.01 0.01 -0.00 0.00 -0.01 -0.06 8 6 -0.14 -0.12 0.01 0.01 0.01 0.02 0.00 -0.02 -0.08 9 1 -0.14 -0.12 0.02 0.02 0.00 -0.04 -0.05 0.16 0.58 10 1 -0.40 -0.08 0.04 0.04 -0.03 -0.11 -0.01 0.11 0.39 11 7 0.25 0.08 0.02 -0.02 0.00 -0.03 0.01 -0.00 -0.00 12 6 0.08 -0.08 -0.03 -0.01 0.01 -0.01 0.01 0.00 -0.00 13 6 -0.04 -0.02 0.04 0.01 -0.05 0.17 0.00 -0.00 0.00 14 6 -0.02 -0.04 -0.03 0.00 0.03 -0.08 -0.00 -0.01 -0.00 15 6 -0.02 -0.08 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.00 16 6 0.08 0.01 -0.03 -0.01 0.03 -0.11 0.01 0.00 -0.00 17 6 -0.08 0.09 0.03 0.01 -0.01 -0.01 -0.01 0.01 0.00 18 6 -0.06 0.10 0.01 0.00 0.02 -0.09 -0.00 0.01 0.00 19 1 -0.02 0.08 0.06 0.00 -0.05 0.14 -0.00 0.00 -0.00 20 1 -0.20 -0.05 0.13 0.03 -0.17 0.55 -0.01 -0.00 0.01 21 1 0.08 -0.06 0.11 -0.00 -0.15 0.48 0.01 -0.00 0.01 22 1 -0.11 -0.09 0.11 0.02 -0.14 0.49 -0.02 -0.01 0.01 23 1 0.04 -0.01 0.02 -0.00 -0.01 0.06 -0.00 -0.01 -0.01 24 1 -0.03 -0.04 -0.05 -0.01 0.06 -0.18 0.03 -0.00 0.00 25 1 -0.32 -0.02 0.05 0.02 -0.04 -0.08 0.04 -0.14 -0.42 26 1 -0.16 0.03 -0.02 -0.01 -0.00 -0.01 0.04 -0.16 -0.46 27 1 0.23 -0.31 0.10 -0.01 0.02 -0.01 -0.01 0.01 0.03 28 1 -0.07 -0.04 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 29 1 -0.06 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 844.1533 856.0343 863.9976 Red. masses -- 1.9677 4.2123 1.2532 Frc consts -- 0.8262 1.8186 0.5512 IR Inten -- 50.8965 8.9229 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.04 -0.03 0.01 0.00 -0.00 0.00 2 8 0.01 0.00 -0.03 0.05 0.06 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.12 -0.04 -0.03 -0.07 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.08 0.02 0.21 0.01 0.00 0.01 0.00 5 6 -0.00 -0.00 -0.09 -0.04 0.19 -0.00 -0.00 0.01 0.00 6 6 0.01 0.03 0.10 0.01 -0.02 -0.07 -0.00 -0.00 -0.01 7 6 0.00 -0.05 -0.05 0.01 -0.17 0.08 0.00 -0.00 0.00 8 6 0.02 -0.06 -0.08 0.09 -0.17 0.10 0.00 -0.00 0.01 9 1 -0.01 0.14 0.54 0.24 -0.17 -0.20 0.01 -0.01 -0.02 10 1 -0.04 0.06 0.32 -0.08 -0.18 -0.10 -0.00 -0.01 -0.01 11 7 -0.01 0.01 -0.02 -0.13 -0.01 0.01 -0.00 -0.00 0.01 12 6 -0.08 -0.05 -0.04 -0.17 -0.03 0.02 -0.00 0.00 -0.01 13 6 -0.01 -0.01 0.02 -0.03 0.00 -0.02 -0.00 -0.00 0.00 14 6 0.01 0.06 0.01 0.02 0.08 0.03 -0.00 0.02 -0.06 15 6 0.03 0.07 0.02 0.06 0.11 0.04 0.00 0.03 -0.07 16 6 -0.04 -0.01 -0.01 -0.06 -0.02 0.01 -0.00 0.00 -0.01 17 6 0.04 -0.05 -0.01 0.09 -0.09 -0.03 0.00 -0.02 0.06 18 6 0.02 -0.02 -0.01 0.05 -0.06 -0.03 0.00 -0.03 0.08 19 1 0.01 -0.01 -0.04 0.03 -0.09 0.06 -0.01 0.15 -0.51 20 1 0.09 -0.02 0.02 0.20 -0.01 0.01 -0.00 0.13 -0.43 21 1 -0.03 -0.04 0.05 -0.06 0.01 -0.06 -0.00 -0.03 0.09 22 1 0.12 0.02 0.05 0.19 0.09 -0.06 0.01 -0.15 0.51 23 1 0.01 0.06 0.01 0.02 0.09 0.01 0.01 -0.12 0.42 24 1 -0.15 -0.06 0.05 -0.23 0.01 -0.06 -0.00 -0.01 0.03 25 1 -0.07 0.15 0.43 -0.11 0.01 -0.32 -0.00 -0.00 -0.02 26 1 -0.01 0.16 0.44 0.23 0.00 -0.42 0.01 -0.00 -0.03 27 1 0.01 -0.01 0.04 0.08 -0.12 0.03 0.00 -0.00 -0.00 28 1 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.00 0.00 0.00 29 1 0.00 -0.00 -0.01 -0.03 -0.02 0.01 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 898.3302 932.6616 950.8418 Red. masses -- 4.1745 1.3519 1.3242 Frc consts -- 1.9848 0.6929 0.7054 IR Inten -- 11.2576 1.3930 1.1647 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 0.00 0.00 -0.00 2 8 0.02 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.03 -0.00 0.04 -0.00 0.00 0.01 -0.00 -0.00 0.00 4 6 0.05 0.12 -0.09 -0.00 -0.00 -0.01 0.01 -0.01 -0.04 5 6 -0.01 0.12 -0.05 -0.00 -0.00 0.00 -0.00 0.02 0.03 6 6 -0.05 -0.00 0.08 0.00 0.01 0.01 -0.01 0.01 0.03 7 6 0.00 -0.06 0.02 -0.00 0.00 0.01 0.01 -0.04 -0.12 8 6 0.07 -0.12 -0.00 0.00 -0.01 -0.02 -0.01 0.02 0.08 9 1 0.10 -0.01 0.29 0.00 0.03 0.10 0.03 -0.14 -0.48 10 1 -0.04 -0.08 -0.08 0.00 -0.03 -0.10 -0.03 0.19 0.75 11 7 -0.18 -0.15 -0.03 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 12 6 0.17 0.21 0.04 0.01 -0.00 0.03 0.01 0.01 -0.01 13 6 0.07 0.03 0.02 0.00 -0.01 0.04 0.00 -0.00 0.01 14 6 -0.01 -0.13 -0.03 -0.00 0.02 -0.07 0.00 -0.00 -0.01 15 6 -0.08 -0.13 -0.04 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 16 6 0.05 0.04 -0.00 0.00 -0.03 0.09 0.00 -0.00 0.01 17 6 -0.06 0.07 0.02 -0.00 -0.01 0.04 -0.00 0.00 0.00 18 6 -0.03 -0.00 0.01 -0.00 0.03 -0.10 -0.00 0.00 -0.01 19 1 -0.03 0.02 -0.05 0.01 -0.17 0.55 -0.00 -0.02 0.07 20 1 -0.11 0.03 0.04 -0.01 0.06 -0.20 -0.00 0.01 -0.01 21 1 0.04 0.07 0.10 -0.01 0.16 -0.53 -0.00 0.02 -0.06 22 1 -0.27 -0.07 -0.01 -0.00 -0.06 0.18 -0.01 -0.01 0.03 23 1 -0.05 -0.16 -0.10 0.01 -0.12 0.39 -0.00 -0.02 0.03 24 1 0.50 0.10 0.06 0.00 0.07 -0.23 0.03 -0.01 0.03 25 1 -0.00 0.17 0.02 0.00 -0.01 -0.03 0.01 -0.06 -0.22 26 1 0.18 0.19 0.32 -0.02 0.02 0.06 0.01 0.07 0.23 27 1 0.04 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 28 1 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 29 1 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 953.8489 977.2663 998.6909 Red. masses -- 1.3125 1.3400 1.3548 Frc consts -- 0.7036 0.7540 0.7961 IR Inten -- 0.4458 0.2059 0.9733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 0.04 0.09 0.00 0.00 0.00 0.01 -0.00 -0.00 5 6 0.01 -0.03 -0.11 0.00 0.00 -0.00 -0.00 0.01 0.00 6 6 -0.00 0.01 0.03 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 7 6 0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.01 8 6 -0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.01 -0.05 -0.16 0.00 -0.00 -0.00 -0.01 0.00 0.01 10 1 -0.02 0.07 0.24 0.00 0.00 0.00 0.02 -0.02 -0.05 11 7 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.04 12 6 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.09 13 6 0.01 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 0.03 14 6 0.00 -0.01 -0.01 -0.00 0.03 -0.09 0.00 -0.02 0.06 15 6 -0.01 -0.01 -0.01 0.00 -0.01 0.05 0.00 0.03 -0.08 16 6 0.00 -0.00 0.01 0.00 -0.02 0.06 -0.00 -0.02 0.06 17 6 -0.01 0.01 0.01 -0.00 0.03 -0.10 0.00 0.01 -0.04 18 6 -0.00 0.00 -0.01 0.00 -0.02 0.06 0.00 0.01 -0.01 19 1 -0.01 -0.02 0.07 -0.01 0.12 -0.38 0.00 0.01 -0.03 20 1 -0.01 0.01 -0.01 0.01 -0.17 0.58 0.01 -0.08 0.26 21 1 0.00 0.02 -0.05 -0.01 0.10 -0.34 -0.01 0.12 -0.40 22 1 -0.02 -0.02 0.03 -0.00 0.07 -0.23 0.01 -0.15 0.52 23 1 -0.01 -0.02 0.02 0.01 -0.14 0.48 -0.01 0.11 -0.38 24 1 0.04 -0.01 0.05 0.00 -0.01 0.02 0.01 -0.15 0.49 25 1 -0.05 0.23 0.66 -0.00 0.00 0.00 -0.00 -0.00 -0.04 26 1 0.04 -0.18 -0.58 0.00 -0.00 -0.00 0.03 -0.01 0.01 27 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1012.6439 1017.0961 1026.5886 Red. masses -- 1.5028 6.0958 2.6244 Frc consts -- 0.9079 3.7154 1.6296 IR Inten -- 4.6130 0.4031 0.2674 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 0.02 -0.01 0.00 2 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 3 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.18 -0.06 5 6 -0.01 0.03 -0.00 -0.00 0.01 -0.00 0.05 -0.18 0.06 6 6 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.02 7 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.18 -0.05 8 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.04 -0.18 0.05 9 1 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.21 -0.37 0.09 10 1 0.05 -0.04 -0.05 0.01 -0.01 0.00 -0.33 0.31 -0.09 11 7 0.01 -0.01 0.06 -0.00 -0.01 0.01 0.01 0.00 0.01 12 6 -0.01 0.04 -0.14 0.02 0.01 -0.03 0.00 -0.00 -0.03 13 6 -0.00 -0.02 0.06 0.02 -0.00 0.01 0.00 -0.01 0.01 14 6 0.01 0.01 -0.06 -0.23 0.31 0.09 -0.00 0.01 -0.00 15 6 0.00 -0.01 0.05 -0.02 -0.06 -0.01 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 0.37 0.05 0.01 0.00 -0.00 -0.00 17 6 0.00 -0.01 0.03 -0.03 0.06 0.02 -0.00 0.00 0.00 18 6 0.00 0.03 -0.04 -0.13 -0.36 -0.11 -0.00 0.00 -0.00 19 1 0.01 -0.06 0.25 -0.05 -0.41 -0.08 0.00 -0.01 0.03 20 1 -0.00 0.06 -0.22 0.01 0.07 0.00 -0.01 0.00 -0.02 21 1 -0.01 -0.07 0.21 0.38 0.04 0.02 0.00 -0.01 0.01 22 1 -0.00 0.10 -0.33 0.02 -0.05 -0.04 0.01 0.01 -0.02 23 1 0.02 -0.12 0.36 -0.20 0.34 0.15 -0.01 -0.01 0.03 24 1 0.01 -0.21 0.68 -0.02 -0.03 0.15 -0.02 -0.04 0.13 25 1 -0.00 0.02 -0.04 -0.00 0.01 -0.01 -0.19 -0.38 0.08 26 1 0.06 -0.03 0.02 0.02 -0.01 0.01 -0.35 0.31 -0.11 27 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.04 0.01 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 29 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 40 41 42 A A A Frequencies -- 1054.0419 1079.7664 1110.3082 Red. masses -- 2.1365 6.0758 1.5708 Frc consts -- 1.3985 4.1736 1.1409 IR Inten -- 2.9030 69.4012 4.9409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.27 -0.30 0.10 -0.00 0.01 -0.00 2 8 -0.00 0.00 -0.00 -0.23 0.29 -0.10 0.01 -0.01 0.00 3 6 -0.00 -0.00 0.00 -0.24 -0.01 -0.01 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.07 0.02 -0.01 -0.01 0.00 5 6 0.00 -0.00 -0.00 0.12 -0.05 0.03 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.00 -0.00 0.03 0.01 -0.00 7 6 0.00 0.00 -0.00 0.05 0.07 -0.01 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.01 0.04 -0.01 -0.01 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.16 0.17 -0.04 -0.02 -0.00 -0.00 10 1 -0.01 0.01 0.00 0.13 0.04 -0.01 -0.04 0.02 -0.00 11 7 0.00 -0.01 -0.00 -0.02 -0.02 0.01 0.01 -0.01 -0.00 12 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 13 6 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.05 0.05 0.01 14 6 -0.05 -0.07 -0.02 0.01 -0.00 -0.00 0.10 -0.03 -0.01 15 6 -0.01 0.18 0.05 0.00 -0.00 -0.00 -0.04 -0.04 -0.01 16 6 0.15 0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 0.02 17 6 0.05 -0.16 -0.05 0.01 -0.00 -0.00 0.08 -0.06 -0.02 18 6 -0.06 0.05 0.02 -0.00 -0.01 -0.00 -0.10 -0.06 -0.02 19 1 -0.37 0.16 0.06 -0.00 -0.01 0.01 -0.44 0.06 0.02 20 1 -0.25 -0.41 -0.12 0.03 0.02 0.00 0.27 0.08 0.02 21 1 0.17 0.00 -0.00 -0.01 0.03 0.01 -0.08 0.51 0.16 22 1 -0.35 0.31 0.10 -0.01 -0.00 -0.00 -0.28 0.04 0.02 23 1 -0.35 -0.31 -0.08 0.04 0.02 0.01 0.47 0.26 0.07 24 1 0.04 0.01 -0.00 0.02 -0.03 0.09 0.04 -0.02 -0.00 25 1 0.00 0.00 0.01 0.26 0.03 -0.03 -0.02 -0.02 0.00 26 1 -0.00 -0.00 -0.00 0.33 -0.20 0.10 -0.03 0.00 -0.00 27 1 0.00 -0.00 0.00 0.20 -0.19 0.07 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.20 -0.21 0.10 -0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 0.20 -0.23 0.06 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1142.6440 1185.0345 1192.4196 Red. masses -- 1.2831 1.2705 1.1074 Frc consts -- 0.9870 1.0512 0.9277 IR Inten -- 8.9157 0.7671 0.9285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 0.01 -0.04 -0.13 -0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 0.02 0.06 -0.00 0.00 -0.00 3 6 -0.01 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.05 0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.06 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.01 -0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.05 0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.07 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.39 -0.22 0.04 -0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.46 -0.10 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 11 7 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.02 -0.01 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.02 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.01 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 19 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.07 -0.03 -0.01 20 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.33 -0.26 -0.07 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 0.65 0.20 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.49 -0.18 -0.06 23 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.19 -0.15 -0.04 24 1 -0.05 0.04 -0.06 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 25 1 -0.42 -0.24 0.07 0.00 0.01 0.00 -0.00 -0.00 -0.00 26 1 0.50 -0.13 0.07 -0.01 0.00 0.01 0.00 -0.00 0.00 27 1 0.07 -0.09 0.03 -0.02 0.07 0.26 -0.00 0.00 -0.00 28 1 -0.07 0.01 -0.02 -0.40 0.54 0.01 0.00 -0.00 0.00 29 1 -0.07 0.01 0.01 0.38 -0.45 0.33 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1193.7895 1203.7691 1218.1959 Red. masses -- 1.2837 1.1695 1.4129 Frc consts -- 1.0779 0.9985 1.2353 IR Inten -- 18.9026 21.5501 4.8716 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.09 -0.10 0.02 2 8 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.06 -0.02 3 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.06 0.04 -0.01 4 6 -0.02 0.03 -0.01 -0.01 0.00 -0.00 0.03 -0.00 0.00 5 6 0.03 0.03 -0.01 0.01 0.01 -0.00 -0.03 0.00 -0.00 6 6 -0.09 -0.01 0.00 0.02 -0.00 0.00 -0.02 0.01 -0.00 7 6 0.02 -0.02 0.01 0.01 -0.00 0.00 -0.01 -0.02 0.01 8 6 -0.02 -0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.03 0.01 9 1 -0.29 -0.25 0.05 -0.10 -0.07 0.01 -0.15 -0.14 0.03 10 1 0.54 -0.23 0.08 0.08 -0.03 0.01 0.00 -0.03 0.01 11 7 0.04 0.03 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 12 6 -0.01 -0.04 -0.01 0.02 0.02 0.00 -0.00 -0.01 -0.00 13 6 0.04 -0.00 -0.00 -0.06 -0.01 -0.00 0.02 -0.00 -0.00 14 6 0.01 0.00 0.00 0.02 0.02 0.01 0.01 0.00 0.00 15 6 -0.01 -0.01 -0.00 -0.03 0.03 0.01 -0.01 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 -0.00 0.01 0.00 -0.03 -0.04 -0.01 -0.01 0.00 0.00 18 6 -0.01 0.01 0.00 0.05 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.15 0.06 0.02 0.54 -0.20 -0.07 -0.00 0.00 0.00 20 1 0.03 0.04 0.01 -0.39 -0.32 -0.09 -0.05 -0.03 -0.01 21 1 0.00 0.01 0.00 -0.02 0.06 0.02 -0.00 0.01 0.00 22 1 -0.01 -0.01 -0.00 -0.30 0.13 0.05 -0.06 0.01 0.00 23 1 -0.03 -0.03 -0.01 0.36 0.29 0.08 0.03 0.02 0.01 24 1 -0.02 -0.03 -0.02 0.09 -0.00 0.00 -0.02 -0.00 -0.01 25 1 0.38 0.30 -0.06 0.07 0.06 -0.01 -0.11 -0.05 0.02 26 1 -0.40 0.18 -0.08 -0.12 0.04 -0.02 0.10 -0.02 0.01 27 1 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.43 0.56 -0.19 28 1 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.40 -0.04 0.12 29 1 -0.03 0.00 -0.00 -0.02 0.00 0.00 0.41 -0.08 -0.04 49 50 51 A A A Frequencies -- 1226.6250 1277.2484 1299.1746 Red. masses -- 2.4757 2.5573 5.3239 Frc consts -- 2.1947 2.4580 5.2944 IR Inten -- 37.2876 25.0828 363.9498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 0.03 -0.01 0.01 0.12 -0.07 0.03 2 8 -0.01 0.01 -0.00 -0.06 0.00 -0.00 -0.26 0.01 -0.02 3 6 0.04 0.00 0.00 0.07 -0.01 0.01 0.37 -0.05 0.04 4 6 -0.04 -0.04 0.01 -0.02 -0.05 0.01 0.02 0.06 -0.02 5 6 0.03 0.04 -0.01 0.03 0.04 -0.01 -0.05 0.11 -0.04 6 6 0.21 0.02 0.01 0.19 0.03 -0.00 -0.09 -0.16 0.05 7 6 0.05 -0.01 0.00 0.03 -0.02 0.01 -0.15 -0.03 0.00 8 6 -0.08 0.02 -0.01 -0.04 0.04 -0.01 0.17 0.11 -0.02 9 1 -0.43 -0.24 0.04 -0.24 -0.11 0.01 -0.17 -0.16 0.03 10 1 0.06 -0.00 0.01 -0.13 0.04 -0.02 -0.49 0.08 -0.05 11 7 -0.06 -0.07 -0.01 -0.10 -0.06 -0.01 0.06 0.04 -0.00 12 6 0.03 0.10 0.02 -0.10 0.01 -0.00 0.05 -0.01 0.00 13 6 -0.19 0.01 0.01 0.21 0.00 -0.00 -0.07 -0.02 -0.01 14 6 -0.06 -0.04 -0.01 0.04 0.03 0.01 -0.02 -0.01 -0.00 15 6 0.07 0.03 0.01 -0.04 -0.04 -0.01 0.01 0.02 0.01 16 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.06 -0.02 -0.01 -0.05 0.04 0.01 0.02 -0.01 -0.00 18 6 -0.03 -0.01 -0.00 0.05 0.01 0.00 -0.02 0.01 0.00 19 1 0.13 -0.07 -0.02 -0.25 0.12 0.04 0.03 -0.02 -0.01 20 1 0.34 0.19 0.05 -0.25 -0.11 -0.03 0.07 0.03 0.01 21 1 0.01 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 22 1 0.38 -0.07 -0.03 -0.25 0.02 0.01 0.12 -0.02 -0.01 23 1 -0.17 -0.12 -0.03 -0.02 -0.03 -0.01 0.05 0.04 0.01 24 1 0.22 0.04 0.04 -0.58 0.11 0.09 0.12 -0.01 -0.05 25 1 0.02 0.02 -0.02 -0.20 -0.15 -0.02 -0.31 -0.06 0.03 26 1 -0.40 0.10 -0.06 -0.34 0.08 -0.05 0.04 0.07 -0.01 27 1 -0.07 0.10 -0.03 0.03 -0.02 0.01 0.05 0.04 -0.01 28 1 0.04 -0.00 0.01 -0.08 0.01 -0.01 -0.29 0.04 -0.03 29 1 0.04 -0.01 -0.01 -0.08 0.01 -0.00 -0.29 0.04 -0.03 52 53 54 A A A Frequencies -- 1333.4973 1343.8273 1355.3629 Red. masses -- 1.6933 1.8598 3.6915 Frc consts -- 1.7741 1.9788 3.9954 IR Inten -- 15.6145 4.0377 61.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.03 0.01 -0.00 0.05 0.00 0.00 2 8 -0.04 0.01 -0.01 -0.03 -0.03 0.01 -0.08 -0.02 0.00 3 6 0.05 -0.01 0.01 0.01 0.16 -0.05 0.06 0.21 -0.06 4 6 0.07 -0.03 0.01 0.01 -0.02 0.01 0.13 -0.07 0.03 5 6 -0.01 -0.01 0.00 -0.06 -0.05 0.01 -0.11 -0.09 0.02 6 6 -0.03 0.15 -0.05 0.00 0.01 -0.01 -0.05 0.21 -0.06 7 6 -0.02 -0.04 0.01 0.08 -0.05 0.02 0.09 -0.10 0.03 8 6 -0.02 -0.03 0.01 -0.00 -0.02 0.00 -0.05 -0.09 0.02 9 1 0.29 0.19 -0.03 -0.36 -0.29 0.06 -0.02 -0.08 0.03 10 1 0.33 -0.17 0.07 -0.37 0.12 -0.06 -0.03 -0.06 0.02 11 7 -0.00 0.01 0.01 0.00 0.03 0.01 -0.02 -0.02 0.00 12 6 -0.03 -0.03 -0.01 -0.05 -0.04 -0.01 0.06 0.04 0.01 13 6 -0.00 0.11 0.03 0.02 0.12 0.04 -0.02 -0.18 -0.05 14 6 0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 15 6 0.04 -0.03 -0.01 0.04 -0.04 -0.01 -0.08 0.06 0.02 16 6 -0.00 0.02 0.01 -0.00 0.02 0.01 0.01 -0.03 -0.01 17 6 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 0.07 0.06 0.02 18 6 0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.03 0.03 0.01 19 1 0.20 -0.10 -0.03 0.19 -0.09 -0.03 -0.33 0.14 0.05 20 1 0.13 0.09 0.03 0.13 0.10 0.03 -0.24 -0.18 -0.05 21 1 -0.00 0.03 0.01 -0.01 0.05 0.02 0.02 -0.12 -0.04 22 1 -0.21 0.06 0.02 -0.27 0.07 0.03 0.43 -0.12 -0.04 23 1 -0.18 -0.17 -0.05 -0.21 -0.19 -0.05 0.34 0.30 0.08 24 1 0.26 -0.11 -0.04 0.13 -0.09 -0.02 0.12 0.01 0.02 25 1 -0.43 -0.32 0.08 0.30 0.21 -0.05 -0.07 -0.06 0.02 26 1 -0.31 0.11 -0.06 0.32 -0.14 0.06 0.02 -0.03 0.00 27 1 0.02 -0.03 0.01 0.06 -0.04 0.01 0.09 -0.08 0.03 28 1 -0.04 0.01 -0.00 -0.09 -0.00 -0.03 -0.14 0.01 -0.03 29 1 -0.04 0.01 -0.01 -0.10 0.01 0.01 -0.15 0.02 0.01 55 56 57 A A A Frequencies -- 1368.6289 1424.8593 1468.1694 Red. masses -- 2.6725 1.5451 3.1686 Frc consts -- 2.9494 1.8482 4.0242 IR Inten -- 1.4966 14.9351 1.0218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.00 2 8 0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.04 -0.01 3 6 -0.00 -0.01 0.00 -0.02 -0.02 0.01 0.03 -0.12 0.04 4 6 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 0.21 0.03 0.01 5 6 0.00 0.00 -0.00 0.04 0.02 -0.00 -0.18 0.02 -0.02 6 6 0.00 -0.01 0.00 0.05 -0.01 -0.00 -0.01 -0.14 0.03 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.20 0.04 0.00 8 6 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.19 -0.01 -0.01 9 1 -0.00 0.00 -0.00 -0.12 -0.07 0.01 0.23 0.33 -0.08 10 1 0.00 0.00 -0.00 -0.04 0.01 -0.01 -0.36 0.27 -0.10 11 7 0.00 0.01 0.00 -0.06 0.09 0.03 0.01 0.05 -0.00 12 6 -0.00 -0.01 -0.00 -0.08 -0.06 -0.02 -0.03 -0.01 -0.00 13 6 -0.01 0.07 0.02 0.05 -0.02 -0.01 0.01 0.00 0.00 14 6 -0.17 -0.11 -0.03 0.04 0.01 0.00 0.01 0.00 0.00 15 6 0.11 -0.03 -0.01 -0.06 0.00 0.00 -0.01 -0.00 -0.00 16 6 -0.02 0.19 0.06 0.00 -0.01 -0.00 -0.00 0.00 0.00 17 6 -0.10 -0.07 -0.02 0.03 0.04 0.01 0.01 0.01 0.00 18 6 0.19 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.00 19 1 -0.51 0.20 0.07 -0.16 0.04 0.01 -0.03 0.00 0.00 20 1 -0.13 -0.09 -0.03 -0.18 -0.12 -0.03 -0.04 -0.03 -0.01 21 1 0.08 -0.42 -0.13 0.01 -0.10 -0.03 0.00 -0.03 -0.01 22 1 0.21 -0.06 -0.02 0.10 -0.06 -0.02 0.00 -0.01 -0.00 23 1 0.38 0.34 0.09 0.00 -0.02 -0.01 -0.02 -0.02 -0.01 24 1 0.05 -0.02 -0.01 0.84 -0.32 -0.11 0.17 -0.05 -0.06 25 1 0.01 0.00 -0.00 -0.07 -0.07 0.02 0.10 0.25 -0.06 26 1 0.01 -0.00 0.00 0.01 -0.03 0.01 -0.39 0.28 -0.12 27 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.13 0.04 28 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.13 0.03 0.04 29 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 0.14 0.01 -0.03 58 59 60 A A A Frequencies -- 1498.0443 1500.4083 1520.8338 Red. masses -- 1.8420 1.3678 1.0481 Frc consts -- 2.4355 1.8143 1.4283 IR Inten -- 6.7099 29.6911 5.4360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.07 -0.06 0.02 0.00 -0.02 -0.06 2 8 -0.02 0.01 -0.00 0.03 -0.01 0.00 0.00 -0.00 -0.01 3 6 -0.01 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 4 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 5 6 0.01 0.02 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.02 0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 8 6 0.03 0.02 -0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 9 1 -0.12 -0.09 0.02 0.14 0.12 -0.02 0.00 -0.01 -0.03 10 1 -0.06 0.00 -0.01 0.06 0.01 0.00 0.00 -0.00 0.00 11 7 -0.04 0.03 0.01 -0.03 0.02 0.00 0.00 0.00 -0.00 12 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 -0.12 -0.04 0.01 -0.06 -0.02 -0.00 0.00 0.00 14 6 -0.08 0.03 0.01 -0.04 0.02 0.01 0.00 -0.00 -0.00 15 6 0.10 0.03 0.01 0.05 0.01 0.00 -0.00 -0.00 -0.00 16 6 0.02 -0.09 -0.03 0.01 -0.05 -0.01 -0.00 0.00 0.00 17 6 -0.12 -0.02 -0.01 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 18 6 0.06 0.06 0.02 0.03 0.03 0.01 -0.00 -0.00 -0.00 19 1 -0.09 0.12 0.04 -0.07 0.07 0.02 0.00 -0.00 -0.00 20 1 0.24 0.27 0.08 0.10 0.12 0.04 -0.00 -0.00 -0.00 21 1 -0.07 0.46 0.14 -0.04 0.23 0.07 0.00 -0.00 -0.00 22 1 -0.23 0.16 0.05 -0.12 0.08 0.03 0.00 -0.00 -0.00 23 1 0.07 0.16 0.05 0.02 0.07 0.02 -0.00 -0.00 -0.00 24 1 0.17 -0.05 -0.02 0.13 -0.04 -0.01 -0.00 0.00 0.00 25 1 -0.08 -0.05 0.01 0.08 0.05 -0.01 0.00 0.00 -0.00 26 1 -0.07 0.02 -0.01 0.06 -0.01 0.01 0.00 -0.00 -0.00 27 1 0.14 -0.32 0.10 -0.21 0.49 -0.14 -0.04 0.20 0.70 28 1 0.27 -0.17 -0.03 -0.41 0.26 0.04 0.47 0.08 0.08 29 1 0.26 -0.12 0.15 -0.40 0.18 -0.22 -0.48 -0.05 0.07 61 62 63 A A A Frequencies -- 1534.6762 1542.2857 1557.9912 Red. masses -- 1.0776 2.2209 2.4055 Frc consts -- 1.4954 3.1125 3.4402 IR Inten -- 71.0237 0.3788 135.6379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.01 2 8 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.05 0.01 -0.01 3 6 0.03 0.01 -0.00 -0.04 -0.00 -0.00 0.16 -0.02 0.02 4 6 -0.02 0.01 -0.00 0.01 -0.02 0.01 -0.07 0.09 -0.03 5 6 -0.00 -0.02 0.00 0.03 0.03 -0.01 -0.10 -0.11 0.03 6 6 0.02 0.01 -0.00 -0.03 -0.01 0.00 0.15 0.03 -0.00 7 6 -0.02 0.00 -0.00 0.03 -0.02 0.01 -0.09 0.06 -0.02 8 6 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.06 -0.07 0.02 9 1 0.01 -0.00 0.00 -0.09 -0.05 0.01 0.33 0.21 -0.04 10 1 0.05 -0.02 0.01 -0.10 0.03 -0.02 0.34 -0.09 0.05 11 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.04 0.01 0.01 12 6 -0.00 0.00 -0.00 -0.03 -0.02 -0.00 -0.03 -0.01 -0.00 13 6 -0.01 -0.00 -0.00 0.14 0.04 0.01 0.05 0.01 0.00 14 6 0.00 0.00 0.00 -0.04 -0.11 -0.03 -0.00 -0.03 -0.01 15 6 0.01 -0.00 -0.00 -0.13 0.08 0.03 -0.05 0.02 0.01 16 6 -0.00 -0.00 -0.00 0.10 0.01 0.00 0.03 -0.00 -0.00 17 6 0.00 0.01 0.00 -0.08 -0.10 -0.03 -0.03 -0.03 -0.01 18 6 0.01 -0.00 -0.00 -0.09 0.07 0.02 -0.01 0.02 0.01 19 1 -0.02 0.01 0.00 0.44 -0.11 -0.04 0.09 -0.02 -0.01 20 1 -0.02 -0.01 -0.00 0.36 0.22 0.06 0.10 0.07 0.02 21 1 -0.01 0.00 0.00 0.12 0.01 0.00 0.03 0.02 0.01 22 1 -0.02 0.01 0.00 0.47 -0.13 -0.05 0.13 -0.04 -0.01 23 1 -0.02 -0.01 -0.00 0.35 0.20 0.05 0.09 0.04 0.01 24 1 0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.05 -0.04 0.02 25 1 0.05 0.02 -0.01 -0.10 -0.07 0.02 0.40 0.25 -0.07 26 1 0.07 -0.02 0.01 -0.08 0.01 -0.01 0.35 -0.06 0.04 27 1 0.13 -0.32 0.11 -0.01 0.02 -0.00 0.04 -0.11 0.03 28 1 0.19 0.58 0.24 -0.03 0.13 0.04 0.12 -0.25 -0.08 29 1 0.23 0.37 -0.48 -0.02 0.08 -0.11 0.11 -0.17 0.21 64 65 66 A A A Frequencies -- 1621.9979 1634.0931 1653.7770 Red. masses -- 6.4972 5.5595 5.4922 Frc consts -- 10.0710 8.7466 8.8502 IR Inten -- 26.9796 3.5094 19.0589 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 -0.01 0.00 2 8 -0.03 -0.04 0.01 0.01 0.00 0.00 0.02 -0.00 0.00 3 6 0.02 0.37 -0.11 -0.04 -0.01 0.00 -0.14 0.01 -0.01 4 6 0.03 -0.18 0.06 0.05 -0.00 0.01 0.20 -0.04 0.02 5 6 0.12 0.21 -0.06 -0.04 -0.01 0.00 -0.15 -0.03 0.00 6 6 0.06 -0.31 0.09 0.05 0.01 -0.00 0.10 -0.02 0.01 7 6 -0.11 0.19 -0.06 -0.03 0.00 -0.00 -0.16 0.03 -0.02 8 6 -0.11 -0.26 0.07 0.04 0.02 -0.00 0.15 0.05 -0.00 9 1 0.44 0.13 -0.01 -0.05 -0.05 0.01 -0.14 -0.17 0.04 10 1 0.32 0.04 0.01 0.03 -0.02 0.01 0.15 -0.09 0.04 11 7 -0.01 0.04 -0.00 -0.12 0.07 0.03 -0.08 0.06 0.02 12 6 -0.01 -0.02 -0.00 0.13 -0.07 -0.02 0.13 -0.09 -0.03 13 6 0.00 -0.00 0.00 0.00 -0.25 -0.07 -0.17 0.09 0.03 14 6 0.01 0.01 0.00 0.12 0.18 0.05 0.17 0.01 0.00 15 6 -0.01 -0.00 -0.00 0.02 -0.16 -0.05 -0.22 0.07 0.02 16 6 0.01 0.01 0.00 -0.02 0.33 0.10 0.11 -0.08 -0.03 17 6 -0.01 -0.01 -0.00 -0.06 -0.22 -0.06 -0.15 -0.01 -0.00 18 6 0.00 0.00 0.00 -0.10 0.15 0.05 0.23 -0.08 -0.03 19 1 0.00 0.00 0.00 0.29 0.01 -0.00 -0.32 0.13 0.04 20 1 0.02 0.01 0.00 0.29 0.03 0.00 0.06 0.17 0.05 21 1 0.01 -0.02 -0.01 0.12 -0.49 -0.15 0.08 0.14 0.04 22 1 0.01 -0.01 -0.00 -0.11 -0.13 -0.04 0.28 -0.11 -0.04 23 1 -0.02 -0.02 -0.01 -0.28 -0.14 -0.04 -0.09 -0.21 -0.06 24 1 0.05 -0.02 -0.05 -0.01 -0.04 -0.00 -0.24 0.02 0.02 25 1 -0.32 -0.11 0.03 0.04 0.04 -0.02 0.10 0.15 -0.06 26 1 -0.15 -0.12 0.03 -0.06 0.04 -0.02 -0.22 0.13 -0.06 27 1 0.07 -0.10 0.03 -0.01 0.02 -0.01 -0.01 0.05 -0.02 28 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.06 0.06 0.02 29 1 0.03 -0.01 0.02 -0.02 0.01 -0.02 -0.06 0.04 -0.06 67 68 69 A A A Frequencies -- 1667.2932 1702.4425 3024.4620 Red. masses -- 5.8163 7.1490 1.0348 Frc consts -- 9.5263 12.2080 5.5772 IR Inten -- 33.4856 105.2845 77.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.05 -0.01 2 8 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.15 0.02 -0.02 0.08 -0.02 0.01 0.00 0.00 0.00 4 6 0.22 -0.04 0.03 -0.13 0.03 -0.02 -0.00 -0.00 -0.00 5 6 -0.18 -0.05 0.00 0.11 0.03 0.00 -0.00 0.00 -0.00 6 6 0.15 -0.03 0.01 -0.04 0.03 -0.01 -0.00 0.00 -0.00 7 6 -0.20 0.05 -0.03 0.16 -0.03 0.02 0.00 -0.00 0.00 8 6 0.17 0.05 -0.00 -0.12 -0.03 0.00 0.00 -0.00 0.00 9 1 -0.13 -0.18 0.04 0.07 0.11 -0.02 -0.01 0.02 -0.01 10 1 0.22 -0.11 0.05 -0.16 0.09 -0.04 -0.00 -0.00 0.00 11 7 -0.07 0.05 0.02 -0.30 0.22 0.07 -0.00 -0.00 0.00 12 6 0.03 -0.06 -0.02 0.40 -0.30 -0.09 -0.00 -0.00 -0.00 13 6 0.15 0.05 0.01 -0.03 0.12 0.04 0.00 -0.00 -0.00 14 6 -0.20 -0.10 -0.03 -0.05 -0.08 -0.02 0.00 0.00 0.00 15 6 0.20 -0.01 -0.00 0.04 0.03 0.01 -0.00 -0.00 -0.00 16 6 -0.09 -0.03 -0.01 -0.02 -0.06 -0.02 -0.00 0.00 0.00 17 6 0.19 0.09 0.02 0.08 0.06 0.02 -0.00 0.00 0.00 18 6 -0.22 0.02 0.01 -0.06 -0.04 -0.01 0.00 0.00 0.00 19 1 0.25 -0.16 -0.05 0.03 -0.07 -0.02 -0.00 -0.00 -0.00 20 1 -0.15 -0.18 -0.05 -0.09 -0.07 -0.02 0.00 -0.00 -0.00 21 1 -0.11 0.00 0.00 -0.04 0.05 0.01 0.00 0.00 -0.00 22 1 -0.18 0.14 0.04 0.03 0.04 0.01 0.00 0.00 0.00 23 1 0.18 0.22 0.06 0.08 0.02 0.00 -0.00 0.00 0.00 24 1 -0.05 -0.04 -0.00 -0.58 -0.04 0.02 0.01 0.04 0.01 25 1 0.12 0.18 -0.06 -0.05 -0.11 -0.00 0.00 -0.00 0.00 26 1 -0.24 0.14 -0.06 0.13 -0.08 0.03 0.00 0.00 -0.00 27 1 -0.01 0.05 -0.01 0.00 -0.02 0.00 0.27 0.13 -0.02 28 1 -0.06 0.06 0.02 0.03 -0.03 -0.01 -0.11 -0.21 0.63 29 1 -0.05 0.04 -0.05 0.03 -0.02 0.03 -0.04 -0.51 -0.44 70 71 72 A A A Frequencies -- 3024.5333 3083.1214 3156.7048 Red. masses -- 1.0846 1.1067 1.0997 Frc consts -- 5.8456 6.1981 6.4563 IR Inten -- 48.7802 44.3519 31.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.03 -0.09 -0.08 -0.05 0.01 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 11 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.02 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.28 0.92 0.27 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 -0.02 0.01 -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 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.86 0.41 -0.06 28 1 0.00 0.01 -0.03 -0.12 -0.23 0.65 0.02 0.05 -0.18 29 1 0.00 0.02 0.02 0.05 0.55 0.44 0.00 0.14 0.13 73 74 75 A A A Frequencies -- 3175.5247 3185.0629 3195.6046 Red. masses -- 1.0867 1.0873 1.0872 Frc consts -- 6.4562 6.4985 6.5414 IR Inten -- 7.4689 0.1541 8.5886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.04 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.06 0.02 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.01 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.01 11 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.01 -0.00 0.02 0.05 0.01 0.00 0.01 0.00 16 6 0.02 0.00 0.00 -0.05 -0.01 -0.00 0.00 0.00 -0.00 17 6 -0.02 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 18 6 -0.03 -0.07 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 19 1 0.30 0.76 0.23 0.14 0.34 0.10 -0.01 -0.02 -0.01 20 1 0.27 -0.33 -0.10 -0.12 0.14 0.04 0.05 -0.06 -0.02 21 1 -0.23 -0.04 -0.01 0.62 0.10 0.02 -0.04 -0.01 -0.00 22 1 0.05 0.13 0.04 -0.23 -0.56 -0.17 -0.03 -0.07 -0.02 23 1 0.02 -0.03 -0.01 -0.09 0.10 0.03 -0.01 0.02 0.01 24 1 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.01 25 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.52 0.64 -0.26 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.18 -0.41 0.12 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3196.0698 3206.2368 3208.0211 Red. masses -- 1.0916 1.0886 1.0965 Frc consts -- 6.5699 6.5932 6.6484 IR Inten -- 27.6382 7.5334 37.6842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.03 -0.07 0.02 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.23 -0.30 0.10 -0.00 0.00 -0.00 10 1 -0.00 -0.01 0.00 0.35 0.82 -0.20 -0.00 -0.01 0.00 11 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 15 6 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 16 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.00 17 6 0.04 -0.04 -0.01 -0.00 0.00 0.00 -0.03 0.04 0.01 18 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 19 1 0.10 0.25 0.08 -0.00 -0.00 -0.00 -0.07 -0.18 -0.05 20 1 -0.39 0.45 0.14 0.00 -0.00 -0.00 0.38 -0.46 -0.14 21 1 0.31 0.04 0.01 0.01 0.00 0.00 0.65 0.10 0.02 22 1 0.22 0.56 0.17 0.00 0.00 0.00 0.11 0.28 0.08 23 1 0.11 -0.13 -0.04 0.00 -0.00 -0.00 0.13 -0.15 -0.05 24 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.07 0.08 -0.03 -0.06 0.07 -0.03 -0.00 0.00 -0.00 26 1 -0.02 -0.05 0.02 0.01 0.03 -0.01 0.00 0.01 -0.00 27 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3214.1758 3223.1547 3226.9722 Red. masses -- 1.0940 1.0931 1.0925 Frc consts -- 6.6591 6.6909 6.7032 IR Inten -- 9.4168 6.4840 16.4376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.03 -0.07 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.06 0.02 9 1 -0.03 0.04 -0.01 0.01 -0.01 0.00 -0.55 0.69 -0.23 10 1 -0.02 -0.05 0.01 -0.00 -0.00 0.00 0.15 0.35 -0.09 11 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.05 -0.06 -0.02 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.01 0.00 0.04 -0.04 -0.01 0.00 -0.00 -0.00 21 1 -0.01 -0.00 -0.00 0.10 0.01 0.00 0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 0.10 0.25 0.07 0.00 0.01 0.00 23 1 -0.00 0.00 0.00 -0.61 0.70 0.22 -0.01 0.01 0.00 24 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 25 1 -0.28 0.34 -0.14 -0.00 0.00 -0.00 0.02 -0.02 0.01 26 1 0.34 0.78 -0.23 -0.00 -0.00 0.00 -0.00 -0.01 0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 29 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 211.09971 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 712.079728 10411.648229 10986.890560 X 0.999986 -0.004958 0.001705 Y 0.004957 0.999988 0.000401 Z -0.001707 -0.000393 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12164 0.00832 0.00788 Rotational constants (GHZ): 2.53447 0.17334 0.16426 Zero-point vibrational energy 620248.9 (Joules/Mol) 148.24304 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.55 61.43 85.96 127.10 184.40 (Kelvin) 245.32 283.84 327.24 370.33 401.49 465.31 570.48 601.52 621.93 629.09 707.02 741.54 781.04 800.43 910.52 919.17 943.23 1016.93 1047.86 1115.82 1117.63 1182.67 1214.55 1231.64 1243.10 1292.50 1341.89 1368.05 1372.38 1406.07 1436.89 1456.97 1463.37 1477.03 1516.53 1553.54 1597.49 1644.01 1705.00 1715.63 1717.60 1731.96 1752.71 1764.84 1837.68 1869.22 1918.61 1933.47 1950.06 1969.15 2050.05 2112.37 2155.35 2158.75 2188.14 2208.06 2219.01 2241.60 2333.69 2351.10 2379.42 2398.86 2449.44 4351.53 4351.63 4435.92 4541.79 4568.87 4582.60 4597.76 4598.43 4613.06 4615.63 4624.48 4637.40 4642.89 Zero-point correction= 0.236240 (Hartree/Particle) Thermal correction to Energy= 0.249782 Thermal correction to Enthalpy= 0.250726 Thermal correction to Gibbs Free Energy= 0.194610 Sum of electronic and zero-point Energies= -671.038438 Sum of electronic and thermal Energies= -671.024897 Sum of electronic and thermal Enthalpies= -671.023953 Sum of electronic and thermal Free Energies= -671.080069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 156.740 52.621 118.106 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 32.765 Vibrational 154.963 46.659 43.396 Vibration 1 0.594 1.983 5.596 Vibration 2 0.595 1.980 5.130 Vibration 3 0.597 1.973 4.466 Vibration 4 0.601 1.957 3.697 Vibration 5 0.611 1.925 2.973 Vibration 6 0.626 1.879 2.430 Vibration 7 0.637 1.844 2.158 Vibration 8 0.651 1.799 1.899 Vibration 9 0.667 1.750 1.679 Vibration 10 0.679 1.712 1.539 Vibration 11 0.708 1.629 1.293 Vibration 12 0.763 1.478 0.976 Vibration 13 0.781 1.431 0.899 Vibration 14 0.793 1.400 0.851 Vibration 15 0.798 1.389 0.835 Vibration 16 0.847 1.269 0.680 Vibration 17 0.870 1.216 0.621 Vibration 18 0.898 1.155 0.559 Vibration 19 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.306096D-89 -89.514143 -206.113930 Total V=0 0.140852D+20 19.148764 44.091658 Vib (Bot) 0.785896-104 -104.104635 -239.709781 Vib (Bot) 1 0.613480D+01 0.787800 1.813977 Vib (Bot) 2 0.484501D+01 0.685295 1.577950 Vib (Bot) 3 0.345650D+01 0.538637 1.240258 Vib (Bot) 4 0.232817D+01 0.367014 0.845080 Vib (Bot) 5 0.159140D+01 0.201780 0.464616 Vib (Bot) 6 0.118174D+01 0.072523 0.166990 Vib (Bot) 7 0.101176D+01 0.005080 0.011696 Vib (Bot) 8 0.866920D+00 -0.062021 -0.142808 Vib (Bot) 9 0.755578D+00 -0.121721 -0.280273 Vib (Bot) 10 0.689325D+00 -0.161576 -0.372043 Vib (Bot) 11 0.580063D+00 -0.236525 -0.544619 Vib (Bot) 12 0.450671D+00 -0.346141 -0.797019 Vib (Bot) 13 0.420612D+00 -0.376118 -0.866044 Vib (Bot) 14 0.402375D+00 -0.395369 -0.910372 Vib (Bot) 15 0.396240D+00 -0.402042 -0.925736 Vib (Bot) 16 0.336997D+00 -0.472373 -1.087680 Vib (Bot) 17 0.314505D+00 -0.502372 -1.156755 Vib (Bot) 18 0.291072D+00 -0.535999 -1.234183 Vib (Bot) 19 0.280372D+00 -0.552265 -1.271637 Vib (V=0) 0.361636D+05 4.558271 10.495808 Vib (V=0) 1 0.665514D+01 0.823157 1.895389 Vib (V=0) 2 0.537074D+01 0.730034 1.680967 Vib (V=0) 3 0.399248D+01 0.601243 1.384413 Vib (V=0) 4 0.288125D+01 0.459581 1.058224 Vib (V=0) 5 0.216810D+01 0.336080 0.773852 Vib (V=0) 6 0.178317D+01 0.251192 0.578391 Vib (V=0) 7 0.162857D+01 0.211806 0.487702 Vib (V=0) 8 0.150077D+01 0.176316 0.405982 Vib (V=0) 9 0.140603D+01 0.147996 0.340773 Vib (V=0) 10 0.135157D+01 0.130838 0.301266 Vib (V=0) 11 0.126582D+01 0.102370 0.235716 Vib (V=0) 12 0.117313D+01 0.069346 0.159675 Vib (V=0) 13 0.115339D+01 0.061975 0.142703 Vib (V=0) 14 0.114180D+01 0.057589 0.132605 Vib (V=0) 15 0.113797D+01 0.056131 0.129246 Vib (V=0) 16 0.110297D+01 0.042562 0.098002 Vib (V=0) 17 0.109069D+01 0.037701 0.086810 Vib (V=0) 18 0.107855D+01 0.032841 0.075620 Vib (V=0) 19 0.107324D+01 0.030698 0.070686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120555D+09 8.081185 18.607617 Rotational 0.323078D+07 6.509307 14.988233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002113 -0.000011312 -0.000002082 2 8 -0.000003708 0.000009047 -0.000000151 3 6 0.000002166 -0.000008801 0.000001403 4 6 -0.000002420 -0.000004948 -0.000005792 5 6 0.000001017 0.000003592 0.000000964 6 6 -0.000002435 0.000003143 -0.000008083 7 6 -0.000004961 0.000001599 0.000001947 8 6 0.000004341 0.000000742 0.000003915 9 1 -0.000001386 0.000000080 0.000000699 10 1 -0.000000355 0.000000957 -0.000000884 11 7 0.000009752 -0.000011702 -0.000012451 12 6 0.000003977 0.000008692 0.000023197 13 6 -0.000003974 0.000000054 -0.000005952 14 6 -0.000000257 -0.000001029 -0.000001819 15 6 -0.000002336 0.000001010 0.000002396 16 6 0.000001118 -0.000001568 -0.000000884 17 6 -0.000001461 0.000001176 -0.000001253 18 6 0.000002618 0.000001636 0.000001416 19 1 0.000000153 -0.000001116 -0.000000525 20 1 0.000001268 0.000000041 -0.000000127 21 1 -0.000000242 0.000000997 0.000000135 22 1 0.000000242 -0.000000058 0.000000249 23 1 -0.000000300 -0.000000681 0.000001285 24 1 -0.000005544 -0.000003506 -0.000001917 25 1 0.000003565 0.000000993 0.000001736 26 1 0.000000422 0.000003223 0.000001155 27 1 -0.000000118 0.000002709 0.000000957 28 1 -0.000001591 0.000003278 -0.000002536 29 1 0.000002565 0.000001754 0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023197 RMS 0.000004524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022421 RMS 0.000003386 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 --- 0.00394 0.00572 0.00800 0.01404 0.01682 Eigenvalues --- 0.01738 0.01763 0.01788 0.01823 0.01885 Eigenvalues --- 0.02172 0.02202 0.02369 0.02382 0.02499 Eigenvalues --- 0.02611 0.02678 0.02688 0.02721 0.02752 Eigenvalues --- 0.02802 0.03083 0.03774 0.04630 0.09062 Eigenvalues --- 0.09143 0.10998 0.11097 0.11249 0.11411 Eigenvalues --- 0.11841 0.11950 0.12532 0.12650 0.12896 Eigenvalues --- 0.13516 0.13971 0.17486 0.18699 0.18755 Eigenvalues --- 0.18798 0.19100 0.19367 0.19628 0.19750 Eigenvalues --- 0.20297 0.20331 0.21576 0.22125 0.25131 Eigenvalues --- 0.28651 0.29281 0.32344 0.32920 0.33014 Eigenvalues --- 0.33359 0.33781 0.34795 0.35402 0.35720 Eigenvalues --- 0.35981 0.36054 0.36215 0.36246 0.36424 Eigenvalues --- 0.36614 0.36943 0.37691 0.38824 0.41978 Eigenvalues --- 0.42085 0.42139 0.43385 0.46177 0.46697 Eigenvalues --- 0.47201 0.47897 0.50728 0.51382 0.53874 Eigenvalues --- 0.71519 Angle between quadratic step and forces= 73.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031697 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68004 0.00000 0.00000 0.00000 0.00000 2.68004 R2 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R3 2.07532 0.00000 0.00000 0.00002 0.00002 2.07533 R4 2.07527 -0.00000 0.00000 -0.00001 -0.00001 2.07526 R5 2.58046 0.00000 0.00000 0.00001 0.00001 2.58047 R6 2.65240 -0.00000 0.00000 -0.00001 -0.00001 2.65239 R7 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R8 2.62100 0.00000 0.00000 0.00001 0.00001 2.62101 R9 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 R10 2.66476 -0.00000 0.00000 -0.00000 -0.00000 2.66476 R11 2.05274 0.00000 0.00000 0.00000 0.00000 2.05275 R12 2.64821 -0.00000 0.00000 -0.00001 -0.00001 2.64820 R13 2.65489 0.00001 0.00000 0.00004 0.00004 2.65492 R14 2.63476 -0.00000 0.00000 -0.00000 -0.00000 2.63476 R15 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R16 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R17 2.42216 0.00002 0.00000 0.00004 0.00004 2.42219 R18 2.77344 -0.00001 0.00000 -0.00002 -0.00002 2.77342 R19 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 R20 2.65766 -0.00000 0.00000 -0.00000 -0.00000 2.65766 R21 2.65248 0.00000 0.00000 0.00001 0.00001 2.65249 R22 2.62732 0.00000 0.00000 0.00000 0.00000 2.62732 R23 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R24 2.64565 -0.00000 0.00000 -0.00001 -0.00001 2.64565 R25 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R26 2.63755 -0.00000 0.00000 0.00000 0.00000 2.63755 R27 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 R28 2.63486 -0.00000 0.00000 -0.00001 -0.00001 2.63485 R29 2.05350 -0.00000 0.00000 -0.00000 -0.00000 2.05350 R30 2.05609 -0.00000 0.00000 -0.00000 -0.00000 2.05609 A1 1.84890 -0.00000 0.00000 -0.00000 -0.00000 1.84890 A2 1.94789 0.00000 0.00000 0.00002 0.00002 1.94791 A3 1.94775 -0.00000 0.00000 -0.00002 -0.00002 1.94773 A4 1.90683 -0.00000 0.00000 -0.00004 -0.00004 1.90678 A5 1.90706 0.00000 0.00000 0.00005 0.00005 1.90711 A6 1.90420 -0.00000 0.00000 -0.00001 -0.00001 1.90419 A7 2.06306 0.00000 0.00000 0.00001 0.00001 2.06307 A8 2.01935 0.00000 0.00000 0.00000 0.00000 2.01935 A9 2.17854 0.00000 0.00000 0.00000 0.00000 2.17854 A10 2.08520 -0.00000 0.00000 -0.00001 -0.00001 2.08519 A11 2.10183 -0.00000 0.00000 -0.00001 -0.00001 2.10182 A12 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 A13 2.11437 -0.00000 0.00000 -0.00000 -0.00000 2.11437 A14 2.10860 0.00000 0.00000 0.00001 0.00001 2.10861 A15 2.08181 0.00000 0.00000 0.00002 0.00002 2.08183 A16 2.09213 -0.00000 0.00000 -0.00003 -0.00003 2.09209 A17 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06071 A18 2.17154 -0.00001 0.00000 -0.00005 -0.00005 2.17149 A19 2.05025 0.00001 0.00000 0.00006 0.00006 2.05030 A20 2.12125 -0.00000 0.00000 -0.00001 -0.00001 2.12124 A21 2.06303 0.00000 0.00000 0.00002 0.00002 2.06305 A22 2.09877 -0.00000 0.00000 -0.00001 -0.00001 2.09876 A23 2.08800 0.00000 0.00000 0.00002 0.00002 2.08802 A24 2.11256 -0.00000 0.00000 -0.00002 -0.00002 2.11254 A25 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A26 2.10773 -0.00002 0.00000 -0.00010 -0.00010 2.10763 A27 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A28 2.13020 -0.00001 0.00000 -0.00004 -0.00004 2.13016 A29 2.01328 0.00001 0.00000 0.00005 0.00005 2.01333 A30 2.12096 0.00000 0.00000 0.00000 0.00000 2.12097 A31 2.08468 0.00000 0.00000 0.00000 0.00000 2.08468 A32 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A33 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A34 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 A35 2.11695 0.00000 0.00000 0.00000 0.00000 2.11695 A36 2.09952 0.00000 0.00000 0.00001 0.00001 2.09953 A37 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A38 2.09267 -0.00000 0.00000 -0.00001 -0.00001 2.09266 A39 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.09528 0.00000 0.00000 0.00001 0.00001 2.09529 A41 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A42 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A43 2.09743 -0.00000 0.00000 -0.00001 -0.00001 2.09742 A44 2.09324 0.00000 0.00000 0.00001 0.00001 2.09325 A45 2.10549 0.00000 0.00000 0.00000 0.00000 2.10549 A46 2.08336 -0.00000 0.00000 -0.00001 -0.00001 2.08335 A47 2.09434 0.00000 0.00000 0.00000 0.00000 2.09435 D1 3.14082 -0.00000 0.00000 -0.00063 -0.00063 3.14019 D2 -1.06874 -0.00000 0.00000 -0.00067 -0.00067 -1.06941 D3 1.06699 -0.00000 0.00000 -0.00068 -0.00068 1.06631 D4 -3.12333 0.00000 0.00000 0.00074 0.00074 -3.12260 D5 0.00256 0.00000 0.00000 0.00085 0.00085 0.00341 D6 -3.13754 0.00000 0.00000 0.00008 0.00008 -3.13745 D7 0.01757 -0.00000 0.00000 0.00000 0.00000 0.01757 D8 0.01886 -0.00000 0.00000 -0.00002 -0.00002 0.01884 D9 -3.10922 -0.00000 0.00000 -0.00010 -0.00010 -3.10932 D10 -3.12792 -0.00000 0.00000 -0.00009 -0.00009 -3.12801 D11 0.00118 -0.00000 0.00000 -0.00003 -0.00003 0.00115 D12 -0.00258 0.00000 0.00000 0.00003 0.00003 -0.00255 D13 3.12653 0.00000 0.00000 0.00008 0.00008 3.12661 D14 -0.00375 -0.00000 0.00000 -0.00002 -0.00002 -0.00378 D15 -3.10656 -0.00000 0.00000 0.00000 0.00000 -3.10656 D16 3.12396 0.00000 0.00000 0.00006 0.00006 3.12401 D17 0.02115 0.00000 0.00000 0.00008 0.00008 0.02123 D18 -0.02700 0.00000 0.00000 0.00006 0.00006 -0.02694 D19 -3.12774 -0.00000 0.00000 0.00002 0.00002 -3.12772 D20 3.07557 0.00000 0.00000 0.00004 0.00004 3.07561 D21 -0.02516 -0.00000 0.00000 0.00000 0.00000 -0.02516 D22 0.04374 -0.00000 0.00000 -0.00005 -0.00005 0.04369 D23 -3.11496 -0.00000 0.00000 -0.00007 -0.00007 -3.11503 D24 -3.13583 -0.00000 0.00000 -0.00002 -0.00002 -3.13586 D25 -0.01135 -0.00000 0.00000 -0.00004 -0.00004 -0.01139 D26 -0.55453 0.00000 0.00000 -0.00013 -0.00013 -0.55466 D27 2.62769 0.00000 0.00000 -0.00016 -0.00016 2.62753 D28 -0.02934 0.00000 0.00000 0.00001 0.00001 -0.02933 D29 3.12453 -0.00000 0.00000 -0.00004 -0.00004 3.12448 D30 3.12970 0.00000 0.00000 0.00003 0.00003 3.12973 D31 0.00038 -0.00000 0.00000 -0.00003 -0.00003 0.00036 D32 3.09776 0.00000 0.00000 0.00006 0.00006 3.09782 D33 -0.05885 0.00000 0.00000 0.00007 0.00007 -0.05877 D34 -0.02021 -0.00000 0.00000 -0.00023 -0.00023 -0.02044 D35 3.12070 -0.00000 0.00000 -0.00026 -0.00026 3.12045 D36 3.13546 -0.00000 0.00000 -0.00024 -0.00024 3.13522 D37 -0.00681 -0.00000 0.00000 -0.00027 -0.00027 -0.00707 D38 3.13902 -0.00000 0.00000 -0.00004 -0.00004 3.13898 D39 -0.00145 -0.00000 0.00000 -0.00005 -0.00005 -0.00150 D40 -0.00190 -0.00000 0.00000 -0.00002 -0.00002 -0.00192 D41 3.14081 -0.00000 0.00000 -0.00002 -0.00002 3.14079 D42 -3.14042 0.00000 0.00000 0.00006 0.00006 -3.14036 D43 0.00085 0.00000 0.00000 0.00006 0.00006 0.00091 D44 0.00051 0.00000 0.00000 0.00003 0.00003 0.00055 D45 -3.14140 0.00000 0.00000 0.00004 0.00004 -3.14137 D46 0.00220 -0.00000 0.00000 -0.00001 -0.00001 0.00220 D47 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D48 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D49 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D50 -0.00110 0.00000 0.00000 0.00002 0.00002 -0.00109 D51 3.14000 0.00000 0.00000 0.00003 0.00003 3.14002 D52 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14117 D53 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D54 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D55 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D56 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D57 0.00051 -0.00000 0.00000 -0.00002 -0.00002 0.00050 D58 0.00057 -0.00000 0.00000 -0.00002 -0.00002 0.00055 D59 -3.14070 -0.00000 0.00000 -0.00003 -0.00003 -3.14072 D60 -3.14133 -0.00000 0.00000 -0.00002 -0.00002 -3.14134 D61 0.00059 -0.00000 0.00000 -0.00002 -0.00002 0.00057 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-9.727230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3655 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4006 -DE/DX = 0.0 ! ! R8 R(4,5) 1.387 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4101 -DE/DX = 0.0 ! ! R11 R(5,25) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4014 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4049 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3943 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0858 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4676 -DE/DX = 0.0 ! ! R19 R(12,24) 1.1008 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4064 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4036 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3903 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0852 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0869 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0868 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3943 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0867 -DE/DX = 0.0 ! ! R30 R(18,19) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,27) 105.9342 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6057 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.5981 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.2533 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.2663 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.1027 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2046 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7001 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.8209 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.473 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4258 -DE/DX = 0.0 ! ! A12 A(3,4,26) 118.4249 -DE/DX = 0.0 ! ! A13 A(5,4,26) 121.1446 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.8139 -DE/DX = 0.0 ! ! A15 A(4,5,25) 119.2788 -DE/DX = 0.0 ! ! A16 A(6,5,25) 119.87 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.0704 -DE/DX = 0.0 ! ! A18 A(5,6,11) 124.4199 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.4704 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5389 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.203 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.2508 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6337 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0408 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3216 -DE/DX = 0.0 ! ! A26 A(6,11,12) 120.7638 -DE/DX = 0.0 ! ! A27 A(11,12,13) 122.5907 -DE/DX = 0.0 ! ! A28 A(11,12,24) 122.0516 -DE/DX = 0.0 ! ! A29 A(13,12,24) 115.3526 -DE/DX = 0.0 ! ! A30 A(12,13,14) 121.5223 -DE/DX = 0.0 ! ! A31 A(12,13,18) 119.4435 -DE/DX = 0.0 ! ! A32 A(14,13,18) 119.0341 -DE/DX = 0.0 ! ! A33 A(13,14,15) 120.2561 -DE/DX = 0.0 ! ! A34 A(13,14,23) 118.4515 -DE/DX = 0.0 ! ! A35 A(15,14,23) 121.2923 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.2937 -DE/DX = 0.0 ! ! A37 A(14,15,22) 119.8053 -DE/DX = 0.0 ! ! A38 A(16,15,22) 119.901 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.8877 -DE/DX = 0.0 ! ! A40 A(15,16,21) 120.0507 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.0615 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.8928 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.1737 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.9336 -DE/DX = 0.0 ! ! A45 A(13,18,17) 120.6355 -DE/DX = 0.0 ! ! A46 A(13,18,19) 119.3675 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.9969 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.9557 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.2343 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.1342 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.9537 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.1469 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.7675 -DE/DX = 0.0 ! ! D7 D(2,3,4,26) 1.0066 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 1.0806 -DE/DX = 0.0 ! ! D9 D(8,3,4,26) -178.1453 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.2167 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0678 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.1476 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.1368 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.2151 -DE/DX = 0.0 ! ! D15 D(3,4,5,25) -177.9928 -DE/DX = 0.0 ! ! D16 D(26,4,5,6) 178.9894 -DE/DX = 0.0 ! ! D17 D(26,4,5,25) 1.2117 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5472 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.2063 -DE/DX = 0.0 ! ! D20 D(25,5,6,7) 176.2174 -DE/DX = 0.0 ! ! D21 D(25,5,6,11) -1.4416 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 2.5063 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.4738 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.6701 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.6502 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -31.7724 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) 150.5556 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -1.6811 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 179.0221 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) 179.3189 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 0.022 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 177.4888 -DE/DX = 0.0 ! ! D33 D(6,11,12,24) -3.3717 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -1.1581 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 178.803 -DE/DX = 0.0 ! ! D36 D(24,12,13,14) 179.6489 -DE/DX = 0.0 ! ! D37 D(24,12,13,18) -0.3899 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 179.8526 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) -0.0833 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) -0.1087 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) 179.9554 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) -179.9327 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) 0.0487 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.0295 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -179.9892 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 0.1262 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) -179.9604 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) -179.9398 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -0.0263 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0631 -DE/DX = 0.0 ! ! D51 D(14,15,16,21) 179.9086 -DE/DX = 0.0 ! ! D52 D(22,15,16,17) -179.9765 -DE/DX = 0.0 ! ! D53 D(22,15,16,21) -0.0047 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) -0.0163 -DE/DX = 0.0 ! ! D55 D(15,16,17,20) -179.9988 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) -179.988 -DE/DX = 0.0 ! ! D57 D(21,16,17,20) 0.0295 -DE/DX = 0.0 ! ! D58 D(16,17,18,13) 0.0326 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -179.9486 -DE/DX = 0.0 ! ! D60 D(20,17,18,13) -179.9849 -DE/DX = 0.0 ! ! D61 D(20,17,18,19) 0.0339 -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 0.293820D+00 0.746815D+00 0.249111D+01 x -0.124521D+00 -0.316501D+00 -0.105573D+01 y 0.237305D+00 0.603170D+00 0.201196D+01 z -0.120460D+00 -0.306180D+00 -0.102131D+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 0.180955D+03 0.268148D+02 0.298355D+02 aniso 0.235142D+03 0.348444D+02 0.387697D+02 xx 0.250240D+03 0.370818D+02 0.412590D+02 yx -0.169225D+01 -0.250766D+00 -0.279015D+00 yy 0.670840D+02 0.994082D+01 0.110607D+02 zx 0.921273D+02 0.136519D+02 0.151897D+02 zy 0.792299D+01 0.117407D+01 0.130632D+01 zz 0.225541D+03 0.334218D+02 0.371868D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09393977 -0.27930843 0.25005165 8 -1.23741545 -2.14469257 -1.29766170 6 0.29411685 -3.63926723 -2.73968357 6 -0.94344058 -5.42176543 -4.26492622 6 0.43379325 -7.04163682 -5.79753860 6 3.09529410 -6.92660468 -5.86185441 6 4.29931773 -5.08977513 -4.38219759 6 2.93502510 -3.47710028 -2.80740753 1 3.93836753 -2.10060617 -1.66932400 1 6.34581642 -4.96631094 -4.46518600 7 4.62800354 -8.47388377 -7.38012598 6 3.95236703 -10.73546517 -7.92382948 6 5.44370708 -12.38169639 -9.58449642 6 7.69625008 -11.54022494 -10.71637350 6 9.07312265 -13.14394217 -12.27686162 6 8.22672868 -15.60765493 -12.73862494 6 5.99225342 -16.45986827 -11.62618610 6 4.61076013 -14.85504252 -10.05823197 1 2.86927560 -15.51658003 -9.18811586 1 5.32719706 -18.37047420 -11.97854869 1 9.30743129 -16.85404406 -13.96193616 1 10.81270383 -12.47965129 -13.14349970 1 8.32289167 -9.62438858 -10.33901510 1 2.21829946 -11.58559870 -7.15075330 1 -0.56188242 -8.36536297 -7.01002827 1 -2.99405467 -5.48078906 -4.23050409 1 -1.64216291 0.67909280 1.21941983 1 1.17447263 -1.12652573 1.65728269 1 0.96802702 1.10229312 -0.87695596 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.293820D+00 0.746815D+00 0.249111D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.293820D+00 0.746815D+00 0.249111D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.180955D+03 0.268148D+02 0.298355D+02 aniso 0.235142D+03 0.348444D+02 0.387697D+02 xx 0.164523D+03 0.243798D+02 0.271261D+02 yx -0.388680D+02 -0.575964D+01 -0.640846D+01 yy 0.223803D+03 0.331641D+02 0.369001D+02 zx -0.611335D+02 -0.905904D+01 -0.100795D+02 zy 0.108539D+03 0.160838D+02 0.178957D+02 zz 0.154540D+03 0.229005D+02 0.254802D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C14H13N1O1\BESSELMAN\13-Feb- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C14H13ON E-imine conformer 1\\0,1\C,-0.0635758635,0.1742269641 ,0.0861926511\O,-0.0048669052,-0.1037072075,1.4756680374\C,1.217740336 ,-0.0982751101,2.083819341\C,1.2173181048,-0.4022609213,3.4540940732\C ,2.40508733,-0.4197387017,4.1700540482\C,3.6337330261,-0.1380345733,3. 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MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 25 minutes 22.6 seconds. Elapsed time: 0 days 0 hours 25 minutes 27.6 seconds. File lengths (MBytes): RWF= 240 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 13:30:14 2024.