Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106818/Gau-596002.inp" -scrdir="/scratch/webmo-1704971/106818/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 596003. 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 Z-imine conformer 2 ---------------------------- 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 1.41766 B2 1.35554 B3 1.39922 B4 1.38575 B5 1.4031 B6 1.39542 B7 1.39826 B8 1.08139 B9 1.0848 B10 1.39966 B11 1.27917 B12 1.46732 B13 1.40323 B14 1.38868 B15 1.39732 B16 1.39292 B17 1.40099 B18 1.08772 B19 1.08659 B20 1.08673 B21 1.08673 B22 1.08396 B23 1.09962 B24 1.08592 B25 1.08487 B26 1.09106 B27 1.09669 B28 1.09669 A1 118.75602 A2 114.37705 A3 120.32716 A4 120.56825 A5 118.59091 A6 119.78805 A7 121.36591 A8 120.41416 A9 125.91353 A10 121.04837 A11 122.30308 A12 121.51086 A13 120.16242 A14 120.35508 A15 119.86887 A16 119.10907 A17 119.42594 A18 119.9988 A19 120.11013 A20 119.87233 A21 121.2326 A22 114.81736 A23 120.61955 A24 120.81988 A25 105.40343 A26 111.45743 A27 111.45743 D1 0. D2 -179.99996 D3 -0.00003 D4 0. D5 0.00003 D6 179.99997 D7 -180. D8 -179.99994 D9 -0.00005 D10 30.00002 D11 0.00002 D12 179.99999 D13 -0.00004 D14 0.00002 D15 0.00001 D16 -180. D17 -179.99998 D18 -180. D19 179.99999 D20 -179.99999 D21 -179.99998 D22 179.99998 D23 -179.99996 D24 -179.99999 D25 -61.36804 D26 61.36796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4177 estimate D2E/DX2 ! ! R2 R(1,27) 1.0911 estimate D2E/DX2 ! ! R3 R(1,28) 1.0967 estimate D2E/DX2 ! ! R4 R(1,29) 1.0967 estimate D2E/DX2 ! ! R5 R(2,3) 1.3555 estimate D2E/DX2 ! ! R6 R(3,4) 1.3992 estimate D2E/DX2 ! ! R7 R(3,8) 1.3983 estimate D2E/DX2 ! ! R8 R(4,5) 1.3858 estimate D2E/DX2 ! ! R9 R(4,26) 1.0849 estimate D2E/DX2 ! ! R10 R(5,6) 1.4031 estimate D2E/DX2 ! ! R11 R(5,25) 1.0859 estimate D2E/DX2 ! ! R12 R(6,7) 1.3954 estimate D2E/DX2 ! ! R13 R(6,11) 1.3997 estimate D2E/DX2 ! ! R14 R(7,8) 1.3938 estimate D2E/DX2 ! ! R15 R(7,10) 1.0848 estimate D2E/DX2 ! ! R16 R(8,9) 1.0814 estimate D2E/DX2 ! ! R17 R(11,12) 1.2792 estimate D2E/DX2 ! ! R18 R(12,13) 1.4673 estimate D2E/DX2 ! ! R19 R(12,24) 1.0996 estimate D2E/DX2 ! ! R20 R(13,14) 1.4032 estimate D2E/DX2 ! ! R21 R(13,18) 1.401 estimate D2E/DX2 ! ! R22 R(14,15) 1.3887 estimate D2E/DX2 ! ! R23 R(14,23) 1.084 estimate D2E/DX2 ! ! R24 R(15,16) 1.3973 estimate D2E/DX2 ! ! R25 R(15,22) 1.0867 estimate D2E/DX2 ! ! R26 R(16,17) 1.3929 estimate D2E/DX2 ! ! R27 R(16,21) 1.0867 estimate D2E/DX2 ! ! R28 R(17,18) 1.3923 estimate D2E/DX2 ! ! R29 R(17,20) 1.0866 estimate D2E/DX2 ! ! R30 R(18,19) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,27) 105.4034 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.4574 estimate D2E/DX2 ! ! A3 A(2,1,29) 111.4574 estimate D2E/DX2 ! ! A4 A(27,1,28) 109.4379 estimate D2E/DX2 ! ! A5 A(27,1,29) 109.438 estimate D2E/DX2 ! ! A6 A(28,1,29) 109.5475 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.756 estimate D2E/DX2 ! ! A8 A(2,3,4) 114.3771 estimate D2E/DX2 ! ! A9 A(2,3,8) 125.8349 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.7881 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.3272 estimate D2E/DX2 ! ! A12 A(3,4,26) 118.853 estimate D2E/DX2 ! ! A13 A(5,4,26) 120.8199 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.5683 estimate D2E/DX2 ! ! A15 A(4,5,25) 118.8122 estimate D2E/DX2 ! ! A16 A(6,5,25) 120.6195 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.5909 estimate D2E/DX2 ! ! A18 A(5,6,11) 125.9135 estimate D2E/DX2 ! ! A19 A(7,6,11) 115.4956 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4111 estimate D2E/DX2 ! ! A21 A(6,7,10) 118.1747 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.4142 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.3145 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.3659 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.3196 estimate D2E/DX2 ! ! A26 A(6,11,12) 121.0484 estimate D2E/DX2 ! ! A27 A(11,12,13) 122.3031 estimate D2E/DX2 ! ! A28 A(11,12,24) 122.8796 estimate D2E/DX2 ! ! A29 A(13,12,24) 114.8174 estimate D2E/DX2 ! ! A30 A(12,13,14) 121.5109 estimate D2E/DX2 ! ! A31 A(12,13,18) 119.3801 estimate D2E/DX2 ! ! A32 A(14,13,18) 119.1091 estimate D2E/DX2 ! ! A33 A(13,14,15) 120.1624 estimate D2E/DX2 ! ! A34 A(13,14,23) 118.605 estimate D2E/DX2 ! ! A35 A(15,14,23) 121.2326 estimate D2E/DX2 ! ! A36 A(14,15,16) 120.3551 estimate D2E/DX2 ! ! A37 A(14,15,22) 119.7726 estimate D2E/DX2 ! ! A38 A(16,15,22) 119.8723 estimate D2E/DX2 ! ! A39 A(15,16,17) 119.8689 estimate D2E/DX2 ! ! A40 A(15,16,21) 120.1101 estimate D2E/DX2 ! ! A41 A(17,16,21) 120.021 estimate D2E/DX2 ! ! A42 A(16,17,18) 119.889 estimate D2E/DX2 ! ! A43 A(16,17,20) 120.1122 estimate D2E/DX2 ! ! A44 A(18,17,20) 119.9988 estimate D2E/DX2 ! ! A45 A(13,18,17) 120.6155 estimate D2E/DX2 ! ! A46 A(13,18,19) 119.4259 estimate D2E/DX2 ! ! A47 A(17,18,19) 119.9586 estimate D2E/DX2 ! ! D1 D(27,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(28,1,2,3) -61.368 estimate D2E/DX2 ! ! D3 D(29,1,2,3) 61.368 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,26) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,26) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,25) 180.0 estimate D2E/DX2 ! ! D16 D(26,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(26,4,5,25) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.9999 estimate D2E/DX2 ! ! D20 D(25,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(25,5,6,11) 0.0001 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.0001 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(7,6,11,12) -180.0 estimate D2E/DX2 ! ! D28 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D29 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D30 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D31 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,11,12,13) 30.0 estimate D2E/DX2 ! ! D33 D(6,11,12,24) -150.0 estimate D2E/DX2 ! ! D34 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D35 D(11,12,13,18) 180.0 estimate D2E/DX2 ! ! D36 D(24,12,13,14) -180.0 estimate D2E/DX2 ! ! D37 D(24,12,13,18) 0.0 estimate D2E/DX2 ! ! D38 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D39 D(12,13,14,23) -0.0001 estimate D2E/DX2 ! ! D40 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D41 D(18,13,14,23) 180.0 estimate D2E/DX2 ! ! D42 D(12,13,18,17) -179.9999 estimate D2E/DX2 ! ! D43 D(12,13,18,19) 0.0 estimate D2E/DX2 ! ! D44 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D45 D(14,13,18,19) -180.0 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D47 D(13,14,15,22) 180.0 estimate D2E/DX2 ! ! D48 D(23,14,15,16) -180.0 estimate D2E/DX2 ! ! D49 D(23,14,15,22) 0.0 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D51 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D52 D(22,15,16,17) 180.0 estimate D2E/DX2 ! ! D53 D(22,15,16,21) 0.0 estimate D2E/DX2 ! ! D54 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D55 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D56 D(21,16,17,18) -180.0 estimate D2E/DX2 ! ! D57 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D58 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D59 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D60 D(20,17,18,13) -180.0 estimate D2E/DX2 ! ! D61 D(20,17,18,19) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.417658 3 6 0 1.188370 0.000000 2.069782 4 6 0 2.307786 0.000000 1.230311 5 6 0 3.585207 -0.000001 1.767445 6 6 0 3.774715 -0.000001 3.157683 7 6 0 2.650873 -0.000000 3.984836 8 6 0 1.360686 -0.000000 3.457385 9 1 0 0.513734 0.000001 4.129749 10 1 0 2.805196 -0.000000 5.058606 11 7 0 5.008804 -0.000000 3.818043 12 6 0 6.107558 -0.000001 3.163043 13 6 0 6.231117 0.620112 1.838952 14 6 0 5.140834 1.249717 1.219329 15 6 0 5.289209 1.827703 -0.034608 16 6 0 6.523091 1.787529 -0.689151 17 6 0 7.610739 1.164638 -0.081495 18 6 0 7.464617 0.584391 1.175655 19 1 0 8.313204 0.097683 1.651214 20 1 0 8.572040 1.131094 -0.586917 21 1 0 6.634738 2.241121 -1.670357 22 1 0 4.440605 2.313659 -0.508640 23 1 0 4.190301 1.272591 1.739844 24 1 0 7.029834 -0.461740 3.544326 25 1 0 4.436448 -0.000001 1.093197 26 1 0 2.156539 -0.000000 0.156032 27 1 0 -1.051865 0.000000 -0.289799 28 1 0 0.489090 0.895866 -0.401180 29 1 0 0.489092 -0.895865 -0.401180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417658 0.000000 3 C 2.386676 1.355541 0.000000 4 C 2.615252 2.315378 1.399215 0.000000 5 C 3.997195 3.602230 2.415830 1.385755 0.000000 6 C 4.921325 4.156460 2.805834 2.422116 1.403095 7 C 4.786026 3.690194 2.409636 2.775809 2.406201 8 C 3.715505 2.451928 1.398261 2.420094 2.793634 9 H 4.161580 2.760319 2.167625 3.409598 3.874845 10 H 5.784343 4.596263 3.398116 3.860474 3.382331 11 N 6.298061 5.554275 4.201444 3.740569 2.496314 12 C 6.878016 6.352058 5.039209 4.263065 2.882699 13 C 6.526339 6.276054 5.085973 4.018397 2.718547 14 C 5.429248 5.294271 4.231671 3.096462 2.069349 15 C 5.596198 5.781463 4.958411 3.718791 3.080831 16 C 6.798595 7.084110 6.266276 4.964715 4.226262 17 C 7.699765 7.843927 6.872496 5.585565 4.580379 18 C 7.579195 7.491368 6.366495 5.190126 3.967563 19 H 8.476168 8.317058 7.137787 6.020943 4.730435 20 H 8.666240 8.875673 7.928178 6.619862 5.629467 21 H 7.199477 7.653640 6.976689 5.670892 5.112802 22 H 5.032962 5.364943 4.751664 3.595259 3.356381 23 H 4.712237 4.391118 3.277185 2.328729 1.409394 24 H 7.886318 7.358973 6.042365 5.278788 3.903327 25 H 4.569152 4.448297 3.391714 2.133074 1.085919 26 H 2.162176 2.498471 2.144712 1.084874 2.153542 27 H 1.091056 2.005450 3.253656 3.687545 5.072936 28 H 1.096691 2.085655 2.719784 2.602305 3.884771 29 H 1.096691 2.085655 2.719783 2.602304 3.884770 6 7 8 9 10 6 C 0.000000 7 C 1.395422 0.000000 8 C 2.432562 1.393840 0.000000 9 H 3.402779 2.142047 1.081388 0.000000 10 H 2.133887 1.084803 2.156506 2.472564 0.000000 11 N 1.399661 2.363823 3.665903 4.505865 2.528811 12 C 2.332850 3.553029 4.755990 5.676741 3.807724 13 C 2.856135 4.219894 5.169620 6.190376 4.742115 14 C 2.680540 3.925523 4.567298 5.607352 4.664445 15 C 3.978055 5.143661 5.564873 6.594508 5.954129 16 C 5.054401 6.327360 6.858531 7.907555 7.074936 17 C 5.154003 6.518566 7.276209 8.334173 7.132340 18 C 4.229105 5.604029 6.542613 7.575154 6.093359 19 H 4.782978 6.125139 7.183962 8.184401 6.477501 20 H 6.189971 7.565746 8.345021 9.405456 8.149098 21 H 6.042544 7.271521 7.689733 8.725282 8.060209 22 H 4.386156 5.361669 5.528858 6.502921 6.246745 23 H 1.949992 3.004882 3.546288 4.565992 3.814733 24 H 3.310362 4.425217 5.688585 6.558619 4.511520 25 H 2.167947 3.398507 3.879394 4.960678 4.287826 26 H 3.410044 3.860583 3.395925 4.299910 4.945299 27 H 5.931358 5.655332 4.456657 4.688657 6.594115 28 H 4.925791 4.971219 4.055956 4.618712 5.998016 29 H 4.925789 4.971218 4.055955 4.618712 5.998015 11 12 13 14 15 11 N 0.000000 12 C 1.279174 0.000000 13 C 2.407362 1.467318 0.000000 14 C 2.886614 2.504870 1.403229 0.000000 15 C 4.273412 3.772952 2.419854 1.388683 0.000000 16 C 5.079678 4.267005 2.799896 2.417058 1.397320 17 C 4.830409 3.760713 2.426516 2.792814 2.414820 18 C 3.654414 2.476455 1.400986 2.417547 2.782618 19 H 3.952689 2.675826 2.154824 3.402593 3.870338 20 H 5.777517 4.627661 3.409672 3.879403 3.401071 21 H 6.147262 5.353718 3.886622 3.400723 2.158017 22 H 4.939237 4.648980 3.403708 2.146666 1.086734 23 H 2.570670 2.705708 2.144873 1.083961 2.159729 24 H 2.091096 1.099624 2.171786 3.450075 4.591306 25 H 2.784309 2.660239 2.039982 1.440092 2.310768 26 H 4.641739 4.965145 4.451848 3.405645 3.631869 27 H 7.321617 7.948551 7.613012 6.495289 6.604153 28 H 6.247578 6.713676 6.169692 4.938622 4.903452 29 H 6.247577 6.713675 6.347223 5.372921 5.531124 16 17 18 19 20 16 C 0.000000 17 C 1.392918 0.000000 18 C 2.410709 1.392288 0.000000 19 H 3.396675 2.152704 1.087723 0.000000 20 H 2.153962 1.086589 2.152192 2.478743 0.000000 21 H 1.086727 2.153109 3.396063 4.294696 2.481762 22 H 2.155492 3.398890 3.869351 4.957071 4.298063 23 H 3.406917 3.876639 3.393092 4.287959 4.963212 24 H 4.820615 4.016110 2.625648 2.354542 4.688570 25 H 3.275074 3.579443 3.085146 3.917929 4.604920 26 H 4.793368 5.582213 5.436621 6.336375 6.556677 27 H 7.793246 8.743024 8.661382 9.564601 9.694699 28 H 6.106320 7.133885 7.158310 8.128111 8.088505 29 H 6.610043 7.420629 7.303118 8.149614 8.335293 21 22 23 24 25 21 H 0.000000 22 H 2.483761 0.000000 23 H 4.306134 2.490413 0.000000 24 H 5.886806 5.552791 3.785103 0.000000 25 H 4.182384 2.814059 1.448527 3.598178 0.000000 26 H 5.330346 3.318399 2.874742 5.953381 2.465008 27 H 8.124803 5.963902 5.763614 8.956984 5.659881 28 H 6.417905 4.199542 4.292420 7.758314 4.314785 29 H 7.015729 5.091861 4.794282 7.650934 4.314784 26 27 28 29 26 H 0.000000 27 H 3.239231 0.000000 28 H 1.973182 1.785924 0.000000 29 H 1.973180 1.785925 1.791732 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 3.638677 -2.222470 -0.387655 2 8 0 3.858566 -0.874034 -0.009339 3 6 0 2.802814 -0.024293 0.019256 4 6 0 1.582832 -0.606631 -0.341758 5 6 0 0.422551 0.150928 -0.354748 6 6 0 0.453697 1.509875 -0.006941 7 6 0 1.676077 2.079641 0.351327 8 6 0 2.850289 1.328826 0.368463 9 1 0 3.779102 1.804825 0.651540 10 1 0 1.692391 3.130778 0.618988 11 7 0 -0.645286 2.376277 0.018257 12 6 0 -1.816541 1.965413 -0.291001 13 6 0 -2.246340 0.580503 -0.066682 14 6 0 -1.386766 -0.370999 0.503254 15 6 0 -1.822768 -1.674245 0.702987 16 6 0 -3.118755 -2.048909 0.338912 17 6 0 -3.978748 -1.110914 -0.227477 18 6 0 -3.544061 0.196368 -0.428790 19 1 0 -4.214682 0.929762 -0.870992 20 1 0 -4.987355 -1.397965 -0.512062 21 1 0 -3.455810 -3.069876 0.497008 22 1 0 -1.151767 -2.406009 1.144880 23 1 0 -0.384509 -0.064943 0.780350 24 1 0 -2.577715 2.617350 -0.743510 25 1 0 -0.510730 -0.326033 -0.638851 26 1 0 1.563445 -1.657658 -0.609930 27 1 0 4.617738 -2.701219 -0.336265 28 1 0 2.949869 -2.725359 0.301821 29 1 0 3.250753 -2.293889 -1.410956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0157047 0.3516071 0.2694483 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 1019.1665612354 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= 3.84D-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) = -671.100218496 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0081 ********************************************************************** 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 -- -19.18012 -14.32101 -10.24849 -10.24615 -10.22869 Alpha occ. eigenvalues -- -10.21000 -10.19912 -10.19856 -10.19670 -10.19524 Alpha occ. eigenvalues -- -10.19271 -10.19116 -10.19058 -10.18554 -10.18196 Alpha occ. eigenvalues -- -10.18157 -1.07081 -0.94048 -0.86765 -0.85077 Alpha occ. eigenvalues -- -0.79493 -0.76710 -0.74724 -0.73961 -0.70978 Alpha occ. eigenvalues -- -0.65299 -0.63917 -0.60709 -0.59525 -0.55795 Alpha occ. eigenvalues -- -0.55393 -0.51786 -0.49936 -0.49177 -0.47720 Alpha occ. eigenvalues -- -0.47560 -0.46091 -0.44938 -0.44076 -0.43624 Alpha occ. eigenvalues -- -0.42391 -0.41247 -0.38762 -0.38289 -0.37477 Alpha occ. eigenvalues -- -0.36999 -0.35759 -0.35390 -0.34194 -0.32251 Alpha occ. eigenvalues -- -0.30388 -0.26217 -0.24999 -0.24869 -0.22608 Alpha occ. eigenvalues -- -0.17712 Alpha virt. eigenvalues -- -0.06797 -0.01022 0.00898 0.02281 0.05959 Alpha virt. eigenvalues -- 0.09036 0.09791 0.10946 0.12082 0.13430 Alpha virt. eigenvalues -- 0.14342 0.15095 0.15372 0.15648 0.16134 Alpha virt. eigenvalues -- 0.16467 0.18114 0.18783 0.19235 0.21183 Alpha virt. eigenvalues -- 0.22174 0.24572 0.25477 0.28107 0.28992 Alpha virt. eigenvalues -- 0.29840 0.30758 0.32260 0.33656 0.35369 Alpha virt. eigenvalues -- 0.36823 0.39661 0.42256 0.47499 0.47951 Alpha virt. eigenvalues -- 0.49180 0.51622 0.51788 0.52553 0.53746 Alpha virt. eigenvalues -- 0.54456 0.54910 0.55665 0.56014 0.56349 Alpha virt. eigenvalues -- 0.57916 0.58181 0.58907 0.60281 0.60554 Alpha virt. eigenvalues -- 0.61040 0.61365 0.61822 0.62652 0.63261 Alpha virt. eigenvalues -- 0.63569 0.64777 0.66300 0.67815 0.68964 Alpha virt. eigenvalues -- 0.69943 0.71937 0.73815 0.74606 0.78437 Alpha virt. eigenvalues -- 0.78687 0.79990 0.81780 0.82244 0.82679 Alpha virt. eigenvalues -- 0.83398 0.83883 0.85203 0.85851 0.86090 Alpha virt. eigenvalues -- 0.86456 0.87722 0.88266 0.89823 0.90145 Alpha virt. eigenvalues -- 0.90373 0.93257 0.94070 0.94576 0.95779 Alpha virt. eigenvalues -- 0.98998 1.00020 1.01268 1.02810 1.03670 Alpha virt. eigenvalues -- 1.04424 1.05588 1.06949 1.10840 1.12886 Alpha virt. eigenvalues -- 1.14278 1.16094 1.17516 1.19196 1.20722 Alpha virt. eigenvalues -- 1.21872 1.24206 1.26818 1.29486 1.31128 Alpha virt. eigenvalues -- 1.33751 1.35009 1.36596 1.38279 1.40004 Alpha virt. eigenvalues -- 1.42543 1.44120 1.45827 1.46315 1.46955 Alpha virt. eigenvalues -- 1.47987 1.49565 1.50423 1.52201 1.52824 Alpha virt. eigenvalues -- 1.54154 1.59883 1.67575 1.69744 1.71215 Alpha virt. eigenvalues -- 1.75901 1.77495 1.78248 1.80809 1.81731 Alpha virt. eigenvalues -- 1.82974 1.85308 1.88007 1.90046 1.90374 Alpha virt. eigenvalues -- 1.92380 1.93165 1.94889 1.96185 1.98314 Alpha virt. eigenvalues -- 2.00067 2.01450 2.04563 2.04893 2.05956 Alpha virt. eigenvalues -- 2.07899 2.08095 2.10060 2.11490 2.13206 Alpha virt. eigenvalues -- 2.14836 2.16151 2.16949 2.18962 2.19330 Alpha virt. eigenvalues -- 2.21483 2.23578 2.25562 2.28615 2.29458 Alpha virt. eigenvalues -- 2.31130 2.33484 2.34666 2.35683 2.37932 Alpha virt. eigenvalues -- 2.39131 2.43352 2.47536 2.52611 2.55215 Alpha virt. eigenvalues -- 2.57766 2.58719 2.60310 2.61330 2.63557 Alpha virt. eigenvalues -- 2.65455 2.67070 2.70307 2.71498 2.73308 Alpha virt. eigenvalues -- 2.75096 2.75896 2.78733 2.81631 2.84256 Alpha virt. eigenvalues -- 2.87691 2.93217 2.98588 3.02825 3.07211 Alpha virt. eigenvalues -- 3.17282 3.31137 3.41703 3.47061 4.04236 Alpha virt. eigenvalues -- 4.09369 4.10617 4.11253 4.15157 4.18135 Alpha virt. eigenvalues -- 4.24522 4.25134 4.25606 4.37120 4.37560 Alpha virt. eigenvalues -- 4.41925 4.42844 4.53305 4.74356 4.81988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902378 0.257332 -0.053494 -0.010085 0.000817 -0.000024 2 O 0.257332 8.191005 0.281942 -0.060222 0.007115 0.000009 3 C -0.053494 0.281942 4.491532 0.467702 -0.002485 -0.037264 4 C -0.010085 -0.060222 0.467702 5.193077 0.407745 -0.012992 5 C 0.000817 0.007115 -0.002485 0.407745 5.744717 0.389212 6 C -0.000024 0.000009 -0.037264 -0.012992 0.389212 4.688513 7 C -0.000063 0.002470 -0.005712 -0.040718 -0.066803 0.553367 8 C 0.002915 -0.049580 0.539667 -0.060658 -0.043784 -0.023429 9 H -0.000178 -0.000731 -0.041762 0.007637 -0.000270 0.004903 10 H 0.000003 -0.000035 0.004422 -0.000224 0.009324 -0.034291 11 N -0.000000 -0.000000 0.000019 0.005950 -0.095656 0.346700 12 C 0.000000 -0.000000 0.000001 0.000625 -0.001900 -0.069819 13 C 0.000000 0.000000 -0.000017 0.003852 -0.013548 -0.027981 14 C -0.000006 -0.000002 0.000079 -0.009251 -0.307418 -0.024938 15 C -0.000004 0.000001 -0.000062 -0.001651 -0.014210 0.003691 16 C -0.000000 -0.000000 0.000000 -0.000089 0.000149 -0.000049 17 C 0.000000 -0.000000 0.000000 -0.000009 0.000333 -0.000017 18 C -0.000000 0.000000 0.000000 -0.000032 -0.001658 0.000832 19 H 0.000000 0.000000 0.000000 0.000002 0.000009 -0.000016 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 0.000001 0.000009 0.000001 22 H -0.000003 -0.000000 0.000010 0.001818 0.001109 0.000066 23 H -0.000012 0.000046 -0.001311 -0.015675 -0.041994 -0.002572 24 H 0.000000 0.000000 0.000000 0.000027 -0.000660 0.004966 25 H -0.000011 -0.000064 0.002666 -0.023096 0.399125 -0.038719 26 H 0.011132 -0.015512 -0.044680 0.349987 -0.040029 0.003007 27 H 0.381679 -0.033821 0.003178 0.001259 -0.000010 -0.000001 28 H 0.362148 -0.035526 -0.004566 0.001076 -0.000284 0.000003 29 H 0.363938 -0.035161 -0.004409 0.000867 -0.000102 0.000000 7 8 9 10 11 12 1 C -0.000063 0.002915 -0.000178 0.000003 -0.000000 0.000000 2 O 0.002470 -0.049580 -0.000731 -0.000035 -0.000000 -0.000000 3 C -0.005712 0.539667 -0.041762 0.004422 0.000019 0.000001 4 C -0.040718 -0.060658 0.007637 -0.000224 0.005950 0.000625 5 C -0.066803 -0.043784 -0.000270 0.009324 -0.095656 -0.001900 6 C 0.553367 -0.023429 0.004903 -0.034291 0.346700 -0.069819 7 C 4.974607 0.490394 -0.042893 0.345791 -0.064845 0.003890 8 C 0.490394 5.013477 0.350727 -0.045226 0.005618 -0.000187 9 H -0.042893 0.350727 0.596187 -0.006985 -0.000101 0.000002 10 H 0.345791 -0.045226 -0.006985 0.579624 0.001207 0.000583 11 N -0.064845 0.005618 -0.000101 0.001207 6.846493 0.515990 12 C 0.003890 -0.000187 0.000002 0.000583 0.515990 4.911410 13 C 0.000814 -0.000001 0.000000 0.000004 -0.036766 0.345136 14 C -0.001707 0.000451 -0.000000 -0.000007 -0.009139 -0.064563 15 C -0.000067 -0.000009 -0.000000 0.000002 0.000201 0.006546 16 C 0.000001 0.000000 0.000000 0.000000 -0.000020 0.000321 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000210 0.005571 18 C 0.000002 -0.000000 0.000000 -0.000001 0.007291 -0.029939 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000288 -0.008260 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000142 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 22 H -0.000005 -0.000001 -0.000000 -0.000000 0.000012 -0.000188 23 H -0.000090 -0.000086 -0.000014 0.000140 0.001317 -0.007671 24 H -0.000281 0.000001 -0.000000 -0.000037 -0.048720 0.364732 25 H 0.003340 0.000663 0.000015 -0.000149 -0.005981 -0.000138 26 H 0.000744 0.004503 -0.000162 0.000014 -0.000102 0.000003 27 H 0.000005 -0.000063 -0.000017 -0.000000 -0.000000 0.000000 28 H -0.000017 0.000022 0.000023 -0.000000 0.000000 -0.000000 29 H -0.000016 0.000014 0.000024 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000006 -0.000004 -0.000000 0.000000 -0.000000 2 O 0.000000 -0.000002 0.000001 -0.000000 -0.000000 0.000000 3 C -0.000017 0.000079 -0.000062 0.000000 0.000000 0.000000 4 C 0.003852 -0.009251 -0.001651 -0.000089 -0.000009 -0.000032 5 C -0.013548 -0.307418 -0.014210 0.000149 0.000333 -0.001658 6 C -0.027981 -0.024938 0.003691 -0.000049 -0.000017 0.000832 7 C 0.000814 -0.001707 -0.000067 0.000001 -0.000000 0.000002 8 C -0.000001 0.000451 -0.000009 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000004 -0.000007 0.000002 0.000000 0.000000 -0.000001 11 N -0.036766 -0.009139 0.000201 -0.000020 -0.000210 0.007291 12 C 0.345136 -0.064563 0.006546 0.000321 0.005571 -0.029939 13 C 4.853915 0.452271 -0.029450 -0.034049 -0.013681 0.506728 14 C 0.452271 5.617561 0.495010 -0.025279 -0.048885 -0.059893 15 C -0.029450 0.495010 4.923926 0.535461 -0.027413 -0.043313 16 C -0.034049 -0.025279 0.535461 4.842377 0.553552 -0.034628 17 C -0.013681 -0.048885 -0.027413 0.553552 4.894267 0.502749 18 C 0.506728 -0.059893 -0.043313 -0.034628 0.502749 5.012916 19 H -0.048405 0.005937 0.000370 0.004884 -0.045816 0.357573 20 H 0.003528 0.000732 0.004808 -0.042887 0.358891 -0.039598 21 H 0.000572 0.005430 -0.044192 0.358466 -0.043265 0.004957 22 H 0.004182 -0.046066 0.357869 -0.042245 0.004437 0.000925 23 H -0.038186 0.394212 -0.028673 0.003514 0.000438 0.004499 24 H -0.082502 0.006330 -0.000063 -0.000027 0.000104 -0.002098 25 H -0.001152 -0.049122 -0.011028 -0.001775 0.000178 -0.001765 26 H -0.000027 0.001054 0.001507 0.000007 -0.000001 -0.000005 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H 0.000001 0.000026 -0.000018 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000006 0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000003 -0.000012 0.000000 2 O 0.000000 -0.000000 0.000000 -0.000000 0.000046 0.000000 3 C 0.000000 0.000000 -0.000000 0.000010 -0.001311 0.000000 4 C 0.000002 -0.000000 0.000001 0.001818 -0.015675 0.000027 5 C 0.000009 -0.000000 0.000009 0.001109 -0.041994 -0.000660 6 C -0.000016 0.000000 0.000001 0.000066 -0.002572 0.004966 7 C -0.000000 -0.000000 0.000000 -0.000005 -0.000090 -0.000281 8 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000086 0.000001 9 H 0.000000 -0.000000 0.000000 -0.000000 -0.000014 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 0.000140 -0.000037 11 N 0.000288 0.000001 -0.000000 0.000012 0.001317 -0.048720 12 C -0.008260 -0.000142 0.000004 -0.000188 -0.007671 0.364732 13 C -0.048405 0.003528 0.000572 0.004182 -0.038186 -0.082502 14 C 0.005937 0.000732 0.005430 -0.046066 0.394212 0.006330 15 C 0.000370 0.004808 -0.044192 0.357869 -0.028673 -0.000063 16 C 0.004884 -0.042887 0.358466 -0.042245 0.003514 -0.000027 17 C -0.045816 0.358891 -0.043265 0.004437 0.000438 0.000104 18 C 0.357573 -0.039598 0.004957 0.000925 0.004499 -0.002098 19 H 0.596817 -0.005393 -0.000176 0.000018 -0.000155 0.007618 20 H -0.005393 0.595652 -0.005750 -0.000187 0.000016 0.000001 21 H -0.000176 -0.005750 0.595952 -0.005150 -0.000157 -0.000000 22 H 0.000018 -0.000187 -0.005150 0.598166 -0.005233 0.000002 23 H -0.000155 0.000016 -0.000157 -0.005233 0.569988 0.000054 24 H 0.007618 0.000001 -0.000000 0.000002 0.000054 0.612109 25 H 0.000113 -0.000014 0.000118 0.000879 -0.114405 -0.000388 26 H -0.000000 -0.000000 -0.000000 0.000236 0.000715 -0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 0.000051 -0.000022 0.000000 29 H -0.000000 0.000000 0.000000 -0.000003 0.000003 -0.000000 25 26 27 28 29 1 C -0.000011 0.011132 0.381679 0.362148 0.363938 2 O -0.000064 -0.015512 -0.033821 -0.035526 -0.035161 3 C 0.002666 -0.044680 0.003178 -0.004566 -0.004409 4 C -0.023096 0.349987 0.001259 0.001076 0.000867 5 C 0.399125 -0.040029 -0.000010 -0.000284 -0.000102 6 C -0.038719 0.003007 -0.000001 0.000003 0.000000 7 C 0.003340 0.000744 0.000005 -0.000017 -0.000016 8 C 0.000663 0.004503 -0.000063 0.000022 0.000014 9 H 0.000015 -0.000162 -0.000017 0.000023 0.000024 10 H -0.000149 0.000014 -0.000000 -0.000000 -0.000000 11 N -0.005981 -0.000102 -0.000000 0.000000 0.000000 12 C -0.000138 0.000003 0.000000 -0.000000 0.000000 13 C -0.001152 -0.000027 -0.000000 0.000001 -0.000000 14 C -0.049122 0.001054 -0.000000 0.000026 -0.000006 15 C -0.011028 0.001507 0.000000 -0.000018 0.000001 16 C -0.001775 0.000007 0.000000 -0.000000 0.000000 17 C 0.000178 -0.000001 -0.000000 0.000000 0.000000 18 C -0.001765 -0.000005 -0.000000 0.000000 -0.000000 19 H 0.000113 -0.000000 0.000000 0.000000 -0.000000 20 H -0.000014 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000118 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000879 0.000236 -0.000000 0.000051 -0.000003 23 H -0.114405 0.000715 0.000000 -0.000022 0.000003 24 H -0.000388 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.581996 -0.005095 0.000000 -0.000006 0.000008 26 H -0.005095 0.597305 0.000160 0.001222 0.001177 27 H 0.000000 0.000160 0.537770 -0.031218 -0.030879 28 H -0.000006 0.001222 -0.031218 0.603447 -0.052405 29 H 0.000008 0.001177 -0.030879 -0.052405 0.595556 Mulliken charges: 1 1 C -0.218460 2 O -0.509267 3 C 0.404545 4 C -0.206923 5 C -0.328854 6 C 0.276842 7 C -0.152204 8 C -0.185429 9 H 0.133599 10 H 0.145842 11 N -0.469547 12 C 0.027993 13 C 0.154763 14 C -0.332814 15 C -0.129238 16 C -0.117685 17 C -0.141224 18 C -0.185541 19 H 0.134591 20 H 0.130343 21 H 0.133181 22 H 0.129299 23 H 0.281311 24 H 0.138830 25 H 0.263810 26 H 0.132842 27 H 0.171958 28 H 0.156043 29 H 0.161395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270937 2 O -0.509267 3 C 0.404545 4 C -0.074081 5 C -0.065044 6 C 0.276842 7 C -0.006362 8 C -0.051831 11 N -0.469547 12 C 0.166823 13 C 0.154763 14 C -0.051504 15 C 0.000061 16 C 0.015496 17 C -0.010881 18 C -0.050950 Electronic spatial extent (au): = 3942.0800 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7203 Y= -3.3283 Z= -0.6226 Tot= 3.4618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3363 YY= -87.8634 ZZ= -95.2607 XY= -3.4338 XZ= 2.4266 YZ= 0.2769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4838 YY= 1.9567 ZZ= -5.4405 XY= -3.4338 XZ= 2.4266 YZ= 0.2769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8107 YYY= -39.3070 ZZZ= -2.1064 XYY= 20.5620 XXY= -13.7089 XXZ= -16.1444 XZZ= 9.0104 YZZ= -1.7752 YYZ= 1.6836 XYZ= 12.4475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3630.1627 YYYY= -1353.6411 ZZZZ= -190.0824 XXXY= -59.6083 XXXZ= 47.6620 YYYX= -22.8902 YYYZ= -1.6911 ZZZX= -0.0913 ZZZY= 1.4075 XXYY= -713.4624 XXZZ= -678.3502 YYZZ= -259.6843 XXYZ= 12.3466 YYXZ= 2.4315 ZZXY= -19.8362 N-N= 1.019166561235D+03 E-N=-3.596384397381D+03 KE= 6.657307706613D+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 -0.008575426 -0.000412768 0.001724514 2 8 -0.022796493 0.000488214 0.018838533 3 6 0.012120599 0.003223431 -0.022062852 4 6 0.017118749 -0.005333858 0.005351378 5 6 -0.064730897 -0.085427729 0.000008405 6 6 -0.005473830 0.003303228 0.026635277 7 6 -0.003706234 0.002012999 -0.006670834 8 6 -0.013799802 0.000177435 -0.001110969 9 1 -0.004496572 -0.000161111 -0.000888140 10 1 0.000495804 -0.001094911 -0.000143261 11 7 0.002350630 -0.034897948 0.011999042 12 6 0.000045346 0.015103551 -0.020835016 13 6 0.030643505 -0.006598639 0.002032462 14 6 0.059695878 0.086473697 -0.014123466 15 6 -0.000404114 0.007581458 -0.002069710 16 6 0.002893591 -0.004091588 -0.002341116 17 6 0.004642604 0.002419530 -0.006730742 18 6 -0.004741430 -0.001554507 0.000928415 19 1 -0.000071617 0.000649481 0.000967855 20 1 0.000051471 0.000321455 0.000071923 21 1 -0.000311054 -0.000197906 -0.000333901 22 1 -0.000425109 0.001704908 0.000714901 23 1 0.029811644 0.075104548 -0.000247763 24 1 -0.003595412 0.010179591 0.010990238 25 1 -0.032630031 -0.067546189 -0.005274007 26 1 0.010100630 -0.001660397 0.005171582 27 1 -0.000605473 0.000071728 0.000141911 28 1 -0.001805688 0.000290196 -0.001392428 29 1 -0.001801272 -0.000127899 -0.001352237 ------------------------------------------------------------------- Cartesian Forces: Max 0.086473697 RMS 0.021834799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.517151301 RMS 0.091206023 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01198 0.01458 0.01696 0.01799 0.01970 Eigenvalues --- 0.02023 0.02075 0.02094 0.02122 0.02127 Eigenvalues --- 0.02138 0.02141 0.02148 0.02151 0.02156 Eigenvalues --- 0.02161 0.02167 0.02173 0.02181 0.02187 Eigenvalues --- 0.02195 0.02210 0.02280 0.03290 0.10052 Eigenvalues --- 0.10714 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22969 0.23475 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.33724 0.34051 0.34051 0.34691 Eigenvalues --- 0.35077 0.35193 0.35194 0.35210 0.35288 Eigenvalues --- 0.35412 0.35420 0.35520 0.35827 0.36063 Eigenvalues --- 0.41759 0.41886 0.42213 0.42275 0.42815 Eigenvalues --- 0.45491 0.45659 0.45677 0.45852 0.45998 Eigenvalues --- 0.46372 0.46683 0.47303 0.47607 0.53859 Eigenvalues --- 0.73325 RFO step: Lambda=-1.00325586D+00 EMin= 1.19826182D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.37540151 RMS(Int)= 0.02066342 Iteration 2 RMS(Cart)= 0.32123088 RMS(Int)= 0.00783043 Iteration 3 RMS(Cart)= 0.02087785 RMS(Int)= 0.00022763 Iteration 4 RMS(Cart)= 0.00007195 RMS(Int)= 0.00022598 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67898 0.00088 0.00000 0.00029 0.00029 2.67927 R2 2.06180 0.00055 0.00000 0.00019 0.00019 2.06199 R3 2.07245 -0.00006 0.00000 -0.00002 -0.00002 2.07243 R4 2.07245 -0.00020 0.00000 -0.00007 -0.00007 2.07237 R5 2.56160 0.02256 0.00000 0.00684 0.00684 2.56844 R6 2.64413 0.01095 0.00000 0.00346 0.00343 2.64756 R7 2.64233 -0.02149 0.00000 -0.00702 -0.00705 2.63528 R8 2.61870 0.01007 0.00000 0.00327 0.00327 2.62197 R9 2.05011 -0.00653 0.00000 -0.00225 -0.00225 2.04786 R10 2.65147 0.03306 0.00000 0.01078 0.01081 2.66227 R11 2.05209 -0.02230 0.00000 -0.00769 -0.00769 2.04440 R12 2.63696 0.01726 0.00000 0.00555 0.00558 2.64254 R13 2.64498 0.09737 0.00000 0.03118 0.03118 2.67616 R14 2.63398 0.00183 0.00000 0.00048 0.00049 2.63446 R15 2.04998 -0.00007 0.00000 -0.00002 -0.00002 2.04996 R16 2.04353 0.00297 0.00000 0.00102 0.00102 2.04455 R17 2.41729 0.11742 0.00000 0.03162 0.03162 2.44890 R18 2.77283 0.09771 0.00000 0.03350 0.03350 2.80633 R19 2.07799 -0.00348 0.00000 -0.00121 -0.00121 2.07677 R20 2.65172 0.02885 0.00000 0.00941 0.00943 2.66115 R21 2.64748 0.01555 0.00000 0.00507 0.00509 2.65257 R22 2.62423 0.00922 0.00000 0.00296 0.00296 2.62719 R23 2.04839 -0.02468 0.00000 -0.00849 -0.00849 2.03990 R24 2.64055 -0.00987 0.00000 -0.00323 -0.00326 2.63729 R25 2.05363 0.00078 0.00000 0.00027 0.00027 2.05390 R26 2.63223 -0.01694 0.00000 -0.00551 -0.00554 2.62670 R27 2.05362 0.00019 0.00000 0.00006 0.00006 2.05368 R28 2.63104 0.00429 0.00000 0.00132 0.00132 2.63236 R29 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R30 2.05550 0.00008 0.00000 0.00003 0.00003 2.05553 A1 1.83964 -0.00219 0.00000 -0.00091 -0.00091 1.83873 A2 1.94530 0.00248 0.00000 0.00101 0.00101 1.94631 A3 1.94530 0.00255 0.00000 0.00104 0.00104 1.94634 A4 1.91005 -0.00163 0.00000 -0.00068 -0.00068 1.90937 A5 1.91005 -0.00152 0.00000 -0.00064 -0.00064 1.90942 A6 1.91196 0.00008 0.00000 0.00008 0.00008 1.91204 A7 2.07268 0.04014 0.00000 0.01498 0.01498 2.08766 A8 1.99626 0.07271 0.00000 0.02731 0.02733 2.02359 A9 2.19623 -0.05161 0.00000 -0.01907 -0.01905 2.17718 A10 2.09070 -0.02110 0.00000 -0.00823 -0.00829 2.08241 A11 2.10011 0.01264 0.00000 0.00477 0.00474 2.10484 A12 2.07438 0.00319 0.00000 0.00144 0.00145 2.07583 A13 2.10870 -0.01583 0.00000 -0.00621 -0.00620 2.10251 A14 2.10431 0.02170 0.00000 0.00848 0.00848 2.11279 A15 2.07366 -0.03588 0.00000 -0.01430 -0.01434 2.05932 A16 2.10521 0.01418 0.00000 0.00582 0.00579 2.11099 A17 2.06980 -0.06211 0.00000 -0.02306 -0.02309 2.04671 A18 2.19761 0.19226 0.00000 0.07167 0.07151 2.26911 A19 2.01578 -0.13015 0.00000 -0.04861 -0.04872 1.96706 A20 2.11902 0.04169 0.00000 0.01574 0.01577 2.13480 A21 2.06254 -0.02137 0.00000 -0.00808 -0.00810 2.05444 A22 2.10162 -0.02032 0.00000 -0.00766 -0.00768 2.09394 A23 2.08243 0.00717 0.00000 0.00230 0.00229 2.08472 A24 2.11823 -0.00715 0.00000 -0.00259 -0.00258 2.11566 A25 2.08252 -0.00002 0.00000 0.00028 0.00029 2.08281 A26 2.11269 0.51715 0.00000 0.19294 0.19294 2.30563 A27 2.13459 0.36325 0.00000 0.13884 0.13847 2.27306 A28 2.14465 -0.19007 0.00000 -0.07282 -0.07318 2.07147 A29 2.00394 -0.17318 0.00000 -0.06603 -0.06641 1.93754 A30 2.12076 0.19380 0.00000 0.07222 0.07209 2.19285 A31 2.08358 -0.13524 0.00000 -0.05054 -0.05063 2.03294 A32 2.07885 -0.05856 0.00000 -0.02168 -0.02171 2.05714 A33 2.09723 0.02203 0.00000 0.00855 0.00855 2.10578 A34 2.07005 0.01519 0.00000 0.00626 0.00622 2.07626 A35 2.11591 -0.03721 0.00000 -0.01481 -0.01485 2.10106 A36 2.10059 0.00901 0.00000 0.00332 0.00329 2.10388 A37 2.09043 -0.00494 0.00000 -0.00183 -0.00182 2.08860 A38 2.09217 -0.00407 0.00000 -0.00148 -0.00147 2.09069 A39 2.09211 -0.01023 0.00000 -0.00426 -0.00431 2.08780 A40 2.09632 0.00487 0.00000 0.00203 0.00205 2.09837 A41 2.09476 0.00536 0.00000 0.00223 0.00224 2.09701 A42 2.09246 -0.00015 0.00000 -0.00036 -0.00039 2.09207 A43 2.09635 -0.00001 0.00000 0.00015 0.00016 2.09651 A44 2.09437 0.00016 0.00000 0.00022 0.00023 2.09460 A45 2.10514 0.03791 0.00000 0.01444 0.01446 2.11960 A46 2.08438 -0.01963 0.00000 -0.00749 -0.00751 2.07687 A47 2.09367 -0.01827 0.00000 -0.00695 -0.00696 2.08671 D1 -3.14159 0.00005 0.00000 0.00002 0.00002 -3.14157 D2 -1.07107 -0.00190 0.00000 -0.00080 -0.00081 -1.07188 D3 1.07107 0.00183 0.00000 0.00078 0.00078 1.07185 D4 -0.00000 -0.00542 0.00000 -0.00248 -0.00249 -0.00249 D5 -3.14159 0.00575 0.00000 0.00263 0.00265 -3.13895 D6 -3.14159 -0.00094 0.00000 -0.00043 -0.00026 3.14133 D7 -0.00000 -0.00967 0.00000 -0.00442 -0.00445 -0.00445 D8 0.00000 -0.01137 0.00000 -0.00520 -0.00511 -0.00511 D9 3.14159 -0.02010 0.00000 -0.00918 -0.00930 3.13230 D10 3.14159 -0.00400 0.00000 -0.00183 -0.00167 3.13993 D11 -0.00000 0.00040 0.00000 0.00018 0.00016 0.00016 D12 -0.00000 0.00772 0.00000 0.00353 0.00363 0.00363 D13 3.14159 0.01212 0.00000 0.00554 0.00547 -3.13613 D14 -0.00000 -0.00783 0.00000 -0.00357 -0.00378 -0.00378 D15 3.14159 -0.03626 0.00000 -0.01654 -0.01685 3.12474 D16 -3.14159 0.00108 0.00000 0.00049 0.00047 -3.14112 D17 0.00000 -0.02735 0.00000 -0.01247 -0.01260 -0.01260 D18 -0.00000 0.03007 0.00000 0.01374 0.01363 0.01363 D19 -3.14159 -0.03115 0.00000 -0.01423 -0.01505 3.12655 D20 3.14159 0.05902 0.00000 0.02694 0.02709 -3.11450 D21 0.00000 -0.00220 0.00000 -0.00102 -0.00159 -0.00159 D22 0.00000 -0.03397 0.00000 -0.01552 -0.01528 -0.01528 D23 -3.14159 -0.02470 0.00000 -0.01128 -0.01087 3.13072 D24 3.14159 0.02097 0.00000 0.00958 0.00853 -3.13307 D25 -0.00000 0.03023 0.00000 0.01381 0.01294 0.01294 D26 -0.00000 0.26674 0.00000 0.12220 0.12241 0.12241 D27 -3.14159 0.20718 0.00000 0.09500 0.09478 -3.04681 D28 -0.00000 0.01529 0.00000 0.00698 0.00686 0.00686 D29 -3.14159 0.01098 0.00000 0.00502 0.00506 -3.13653 D30 -3.14159 0.00582 0.00000 0.00266 0.00235 -3.13924 D31 0.00000 0.00152 0.00000 0.00069 0.00055 0.00055 D32 0.52360 0.43864 0.00000 0.19829 0.19801 0.72161 D33 -2.61799 0.31539 0.00000 0.14196 0.14224 -2.47575 D34 0.00000 0.09485 0.00000 0.04381 0.04380 0.04380 D35 3.14159 0.04175 0.00000 0.01950 0.01922 -3.12238 D36 -3.14159 0.20888 0.00000 0.09593 0.09621 -3.04538 D37 -0.00000 0.15578 0.00000 0.07162 0.07162 0.07162 D38 3.14159 -0.02443 0.00000 -0.01119 -0.01192 3.12968 D39 -0.00000 0.00547 0.00000 0.00245 0.00194 0.00194 D40 0.00000 0.02853 0.00000 0.01306 0.01298 0.01298 D41 3.14159 0.05843 0.00000 0.02669 0.02684 -3.11475 D42 -3.14159 0.01905 0.00000 0.00873 0.00782 -3.13377 D43 0.00000 0.02814 0.00000 0.01288 0.01213 0.01213 D44 0.00000 -0.03276 0.00000 -0.01499 -0.01478 -0.01478 D45 -3.14159 -0.02368 0.00000 -0.01084 -0.01048 3.13112 D46 -0.00000 -0.00590 0.00000 -0.00270 -0.00290 -0.00290 D47 3.14159 0.00242 0.00000 0.00109 0.00105 -3.14054 D48 -3.14159 -0.03659 0.00000 -0.01671 -0.01696 3.12463 D49 0.00000 -0.02828 0.00000 -0.01291 -0.01301 -0.01301 D50 0.00000 -0.01302 0.00000 -0.00595 -0.00587 -0.00587 D51 3.14159 0.00084 0.00000 0.00038 0.00048 -3.14112 D52 3.14159 -0.02134 0.00000 -0.00975 -0.00983 3.13176 D53 -0.00000 -0.00748 0.00000 -0.00342 -0.00348 -0.00348 D54 0.00000 0.00888 0.00000 0.00406 0.00416 0.00416 D55 3.14159 0.01285 0.00000 0.00588 0.00584 -3.13575 D56 -3.14159 -0.00496 0.00000 -0.00227 -0.00218 3.13941 D57 -0.00000 -0.00099 0.00000 -0.00045 -0.00051 -0.00051 D58 -0.00000 0.01419 0.00000 0.00649 0.00638 0.00638 D59 3.14159 0.00505 0.00000 0.00231 0.00205 -3.13955 D60 -3.14159 0.01022 0.00000 0.00467 0.00470 -3.13689 D61 0.00000 0.00109 0.00000 0.00050 0.00037 0.00037 Item Value Threshold Converged? Maximum Force 0.517151 0.000450 NO RMS Force 0.091206 0.000300 NO Maximum Displacement 2.537379 0.001800 NO RMS Displacement 0.680566 0.001200 NO Predicted change in Energy=-4.566149D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803949 -0.396685 0.425077 2 8 0 -0.515365 -0.237995 1.804106 3 6 0 0.778135 -0.175795 2.216787 4 6 0 1.748025 -0.280295 1.211166 5 6 0 3.098677 -0.228544 1.524494 6 6 0 3.530176 -0.065709 2.855677 7 6 0 2.543533 0.023910 3.842565 8 6 0 1.182937 -0.024719 3.542695 9 1 0 0.460371 0.053872 4.344126 10 1 0 2.868011 0.139020 4.871270 11 7 0 4.841584 -0.004940 3.386743 12 6 0 6.006781 0.039225 2.821292 13 6 0 6.466760 0.797080 1.629894 14 6 0 5.686745 1.696999 0.878358 15 6 0 6.229130 2.363640 -0.214440 16 6 0 7.558610 2.155048 -0.584115 17 6 0 8.346971 1.278368 0.152083 18 6 0 7.804794 0.611563 1.248360 19 1 0 8.426776 -0.071909 1.822098 20 1 0 9.384635 1.114032 -0.125267 21 1 0 7.977461 2.679227 -1.439012 22 1 0 5.612886 3.055511 -0.782646 23 1 0 4.662689 1.872085 1.171452 24 1 0 6.836646 -0.517271 3.278890 25 1 0 3.811468 -0.329430 0.716936 26 1 0 1.426738 -0.406275 0.183901 27 1 0 -1.892864 -0.417441 0.358342 28 1 0 -0.418749 0.443149 -0.165692 29 1 0 -0.397048 -1.337229 0.034620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417810 0.000000 3 C 2.400418 1.359160 0.000000 4 C 2.672836 2.340150 1.401028 0.000000 5 C 4.058014 3.624854 2.422182 1.387484 0.000000 6 C 4.980161 4.183526 2.827372 2.434446 1.408814 7 C 4.802266 3.685209 2.408249 2.765797 2.396950 8 C 3.715591 2.439755 1.394532 2.412606 2.790114 9 H 4.142517 2.736594 2.163166 3.403697 3.871787 10 H 5.791277 4.582234 3.393076 3.850526 3.374791 11 N 6.387251 5.590703 4.231975 3.791974 2.560409 12 C 7.233111 6.606807 5.267865 4.564165 3.195380 13 C 7.465914 7.060581 5.800982 4.858244 3.522357 14 C 6.835063 6.562574 5.421550 4.419725 3.289879 15 C 7.582386 7.505415 6.486367 5.394724 4.420752 16 C 8.801261 8.753247 7.697580 6.551094 5.478937 17 C 9.306968 9.141637 7.979027 6.862738 5.630176 18 C 8.706595 8.381864 7.136646 6.122193 4.788483 19 H 9.341490 8.943701 7.659523 6.709872 5.338703 20 H 10.314669 10.176466 9.012254 7.877056 6.636075 21 H 9.489427 9.547570 8.564247 7.388375 6.406250 22 H 7.385934 7.422528 6.543146 5.480879 4.735943 23 H 5.965612 5.627160 4.514012 3.623477 2.642615 24 H 8.157051 7.503669 6.160375 5.497791 4.139285 25 H 4.625125 4.462262 3.387369 2.122375 1.081850 26 H 2.243707 2.534787 2.146260 1.083683 2.150385 27 H 1.091156 2.004979 3.262889 3.741950 5.129432 28 H 1.096680 2.086479 2.737120 2.667211 3.959821 29 H 1.096653 2.086480 2.737122 2.665091 3.958409 6 7 8 9 10 6 C 0.000000 7 C 1.398372 0.000000 8 C 2.446059 1.394097 0.000000 9 H 3.413719 2.142900 1.081928 0.000000 10 H 2.131429 1.084790 2.152068 2.466143 0.000000 11 N 1.416162 2.343000 3.662023 4.484982 2.473769 12 C 2.479065 3.610723 4.877908 5.751686 3.750232 13 C 3.297040 4.570057 5.679168 6.632957 4.887796 14 C 3.415805 4.633091 5.508838 6.482776 5.129903 15 C 4.755177 5.959636 6.729368 7.706758 6.489260 16 C 5.743885 7.020559 7.901339 8.893114 7.471767 17 C 5.684846 6.990938 8.032289 9.015046 7.320371 18 C 4.616765 5.895431 7.036890 7.989701 6.141709 19 H 5.004499 6.221256 7.445528 8.357036 6.343643 20 H 6.674766 7.983279 9.056409 10.037026 8.269366 21 H 6.764420 8.029530 8.848406 9.840925 8.507572 22 H 5.226575 6.324880 6.915261 7.863970 6.928710 23 H 2.806108 3.878327 4.618369 5.570568 4.462402 24 H 3.363891 4.363648 5.681252 6.489823 4.326252 25 H 2.173221 3.391470 3.871297 4.953107 4.285796 26 H 3.417430 3.849430 3.389177 4.295703 4.934170 27 H 5.980783 5.658288 4.444647 4.652561 6.583472 28 H 4.998161 5.001699 4.066501 4.611165 6.022148 29 H 4.999822 5.000016 4.065173 4.608923 6.019394 11 12 13 14 15 11 N 0.000000 12 C 1.295905 0.000000 13 C 2.524074 1.485043 0.000000 14 C 3.146886 2.574030 1.408221 0.000000 15 C 4.528131 3.829884 2.431491 1.390251 0.000000 16 C 5.274039 4.299032 2.817454 2.419197 1.395596 17 C 4.939396 3.759872 2.439417 2.789181 2.407780 18 C 3.705856 2.456529 1.403680 2.408569 2.773494 19 H 3.912314 2.620518 2.152614 3.395210 3.861222 20 H 5.850267 4.609482 3.419802 3.875759 3.395097 21 H 6.350306 5.385479 3.904213 3.403286 2.157738 22 H 5.229252 4.716090 3.413204 2.147078 1.086876 23 H 2.909079 2.808546 2.149530 1.079467 2.148502 24 H 2.062616 1.098981 2.140916 3.462343 4.568597 25 H 2.879983 3.063270 3.025408 2.765707 3.737001 26 H 4.698983 5.303875 5.379664 4.801426 5.558244 27 H 7.395550 8.287283 8.542554 7.886175 8.604028 28 H 6.363307 7.097369 7.124579 6.319749 6.919896 29 H 6.360424 7.118230 7.362883 6.850619 7.593728 16 17 18 19 20 16 C 0.000000 17 C 1.389988 0.000000 18 C 2.408508 1.392985 0.000000 19 H 3.391594 2.149085 1.087737 0.000000 20 H 2.151423 1.086590 2.152957 2.473091 0.000000 21 H 1.086761 2.151866 3.395146 4.290160 2.481108 22 H 2.153159 3.392223 3.860353 4.948073 4.292735 23 H 3.398300 3.868532 3.386392 4.286117 4.955088 24 H 4.752402 3.909261 2.516869 2.202068 4.554304 25 H 4.680431 4.845086 4.136971 4.752764 5.818340 26 H 6.689550 7.122405 6.545889 7.196946 8.107715 27 H 9.840543 10.381355 9.792627 10.428660 11.391281 28 H 8.169696 8.811152 8.345930 9.080743 9.826396 29 H 8.710415 9.127596 8.517110 9.091534 10.085414 21 22 23 24 25 21 H 0.000000 22 H 2.482664 0.000000 23 H 4.295779 2.474242 0.000000 24 H 5.811855 5.546029 3.856994 0.000000 25 H 5.572758 4.117241 2.403712 3.968702 0.000000 26 H 7.420657 5.517428 4.078917 6.233649 2.444784 27 H 10.499674 8.348625 6.991306 9.205646 5.716270 28 H 8.781670 6.601945 5.445257 8.088776 4.389834 29 H 9.404038 7.488885 6.098609 7.970191 4.380962 26 27 28 29 26 H 0.000000 27 H 3.324201 0.000000 28 H 2.061445 1.785565 0.000000 29 H 2.053085 1.785573 1.791742 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 4.511296 -1.996189 -0.432171 2 8 0 4.443562 -0.688222 0.110802 3 6 0 3.262755 -0.015318 0.096319 4 6 0 2.178086 -0.693002 -0.475624 5 6 0 0.927216 -0.096166 -0.540619 6 6 0 0.713075 1.199916 -0.031629 7 6 0 1.813800 1.860335 0.523075 8 6 0 3.075891 1.272806 0.596856 9 1 0 3.893056 1.826112 1.040324 10 1 0 1.659307 2.862774 0.907807 11 7 0 -0.463614 1.987667 -0.012481 12 6 0 -1.690651 1.724627 -0.335834 13 6 0 -2.511355 0.513541 -0.080746 14 6 0 -2.097015 -0.620910 0.643429 15 6 0 -2.958951 -1.695341 0.831749 16 6 0 -4.252540 -1.666963 0.308769 17 6 0 -4.682771 -0.551280 -0.399906 18 6 0 -3.820382 0.526484 -0.587301 19 1 0 -4.162895 1.397832 -1.141025 20 1 0 -5.690102 -0.518296 -0.805952 21 1 0 -4.922195 -2.509525 0.459444 22 1 0 -2.622829 -2.562516 1.394180 23 1 0 -1.102335 -0.639007 1.062396 24 1 0 -2.281294 2.501720 -0.840836 25 1 0 0.123300 -0.651288 -1.005332 26 1 0 2.332194 -1.690322 -0.870557 27 1 0 5.548020 -2.310156 -0.300835 28 1 0 3.850415 -2.688600 0.103097 29 1 0 4.261428 -2.001866 -1.499964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2129265 0.2445719 0.2121249 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 963.9355411384 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= 4.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 -0.015181 0.018279 0.019295 Ang= -3.51 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) = -671.239128398 A.U. after 16 cycles NFock= 16 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 -0.003807157 0.000469910 0.004357315 2 8 -0.016907654 0.002229567 0.021660025 3 6 0.007747327 -0.003036760 -0.031920623 4 6 0.013118077 -0.001386276 0.006840946 5 6 0.007598498 -0.000424915 -0.003881326 6 6 0.015793119 0.022796058 0.010947248 7 6 -0.014047233 0.000549471 0.002346871 8 6 -0.003210759 0.001098041 0.004979222 9 1 -0.004110677 -0.000196691 0.000116425 10 1 -0.000427397 -0.000526551 0.000174542 11 7 0.009668783 -0.038375566 -0.015715220 12 6 -0.020060293 0.017761024 -0.009941404 13 6 0.000384134 -0.010107638 -0.003339815 14 6 0.000966319 -0.000466634 0.003475295 15 6 -0.003048504 0.001904395 0.000469034 16 6 0.000433283 0.002033006 -0.002955704 17 6 0.003058026 -0.002506159 0.001879447 18 6 0.003327718 -0.000791648 -0.001026999 19 1 0.000311350 0.000014053 0.000270706 20 1 0.000177687 -0.000216746 0.000234204 21 1 -0.000262898 0.000055172 -0.000072689 22 1 -0.000297685 0.000015292 0.000326310 23 1 -0.003488969 0.001419668 -0.000173571 24 1 -0.002399310 0.008087824 0.011667012 25 1 0.003842600 0.000183514 -0.000480793 26 1 0.007899323 -0.000353268 0.001803552 27 1 -0.000395140 0.000029306 0.000001624 28 1 -0.000951441 0.000213396 -0.001075517 29 1 -0.000911125 -0.000470846 -0.000966119 ------------------------------------------------------------------- Cartesian Forces: Max 0.038375566 RMS 0.008605834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051947062 RMS 0.007607574 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-01 DEPred=-4.57D-01 R= 3.04D-01 Trust test= 3.04D-01 RLast= 4.40D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01250 0.01458 0.01778 0.01848 0.01995 Eigenvalues --- 0.02049 0.02082 0.02107 0.02124 0.02132 Eigenvalues --- 0.02138 0.02146 0.02149 0.02152 0.02160 Eigenvalues --- 0.02166 0.02169 0.02176 0.02182 0.02187 Eigenvalues --- 0.02197 0.02215 0.02280 0.05302 0.10039 Eigenvalues --- 0.10717 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.21999 Eigenvalues --- 0.22000 0.22000 0.22852 0.23010 0.23513 Eigenvalues --- 0.24023 0.24864 0.24991 0.24994 0.25000 Eigenvalues --- 0.33724 0.34051 0.34051 0.34691 0.35077 Eigenvalues --- 0.35193 0.35194 0.35210 0.35269 0.35410 Eigenvalues --- 0.35420 0.35496 0.35825 0.35840 0.41706 Eigenvalues --- 0.41891 0.42150 0.42226 0.42815 0.45206 Eigenvalues --- 0.45495 0.45667 0.45848 0.45976 0.46372 Eigenvalues --- 0.46681 0.47301 0.47608 0.53822 0.71639 Eigenvalues --- 2.48823 RFO step: Lambda=-2.88215932D-02 EMin= 1.25001028D-02 Quartic linear search produced a step of -0.06804. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.20004550 RMS(Int)= 0.00934813 Iteration 2 RMS(Cart)= 0.02980090 RMS(Int)= 0.00028812 Iteration 3 RMS(Cart)= 0.00046545 RMS(Int)= 0.00023061 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67927 -0.00105 -0.00002 -0.00202 -0.00204 2.67723 R2 2.06199 0.00039 -0.00001 0.00104 0.00103 2.06301 R3 2.07243 0.00041 0.00000 0.00102 0.00102 2.07345 R4 2.07237 0.00041 0.00000 0.00101 0.00101 2.07339 R5 2.56844 0.01447 -0.00047 0.02625 0.02578 2.59422 R6 2.64756 0.01563 -0.00023 0.03159 0.03135 2.67891 R7 2.63528 0.00148 0.00048 0.00021 0.00069 2.63597 R8 2.62197 0.00357 -0.00022 0.00817 0.00794 2.62990 R9 2.04786 -0.00401 0.00015 -0.01055 -0.01039 2.03747 R10 2.66227 -0.00281 -0.00074 -0.00143 -0.00217 2.66011 R11 2.04440 0.00287 0.00052 0.00419 0.00471 2.04911 R12 2.64254 0.00991 -0.00038 0.02027 0.01990 2.66244 R13 2.67616 -0.01690 -0.00212 -0.02073 -0.02285 2.65331 R14 2.63446 -0.00335 -0.00003 -0.00655 -0.00657 2.62789 R15 2.04996 -0.00002 0.00000 -0.00005 -0.00005 2.04990 R16 2.04455 0.00282 -0.00007 0.00713 0.00706 2.05161 R17 2.44890 -0.01856 -0.00215 -0.01059 -0.01274 2.43617 R18 2.80633 -0.00320 -0.00228 0.00462 0.00234 2.80866 R19 2.07677 -0.00105 0.00008 -0.00310 -0.00302 2.07375 R20 2.66115 0.00067 -0.00064 0.00458 0.00395 2.66510 R21 2.65257 0.00372 -0.00035 0.00897 0.00863 2.66121 R22 2.62719 0.00038 -0.00020 0.00167 0.00147 2.62866 R23 2.03990 0.00349 0.00058 0.00535 0.00593 2.04582 R24 2.63729 0.00365 0.00022 0.00578 0.00599 2.64328 R25 2.05390 0.00001 -0.00002 0.00012 0.00010 2.05400 R26 2.62670 0.00509 0.00038 0.00767 0.00803 2.63473 R27 2.05368 -0.00002 -0.00000 -0.00002 -0.00002 2.05366 R28 2.63236 0.00035 -0.00009 0.00129 0.00120 2.63356 R29 2.05336 0.00014 -0.00000 0.00035 0.00035 2.05370 R30 2.05553 0.00031 -0.00000 0.00077 0.00077 2.05630 A1 1.83873 -0.00107 0.00006 -0.00698 -0.00692 1.83182 A2 1.94631 0.00171 -0.00007 0.00947 0.00936 1.95567 A3 1.94634 0.00164 -0.00007 0.00920 0.00908 1.95542 A4 1.90937 -0.00103 0.00005 -0.00677 -0.00671 1.90266 A5 1.90942 -0.00098 0.00004 -0.00644 -0.00639 1.90302 A6 1.91204 -0.00038 -0.00001 0.00063 0.00054 1.91258 A7 2.08766 0.02051 -0.00102 0.07362 0.07260 2.16026 A8 2.02359 0.05195 -0.00186 0.18239 0.18052 2.20411 A9 2.17718 -0.04559 0.00130 -0.15886 -0.15757 2.01961 A10 2.08241 -0.00636 0.00056 -0.02355 -0.02299 2.05942 A11 2.10484 0.00277 -0.00032 0.01348 0.01315 2.11799 A12 2.07583 0.00580 -0.00010 0.02988 0.02978 2.10561 A13 2.10251 -0.00857 0.00042 -0.04335 -0.04293 2.05958 A14 2.11279 -0.00150 -0.00058 -0.00213 -0.00276 2.11004 A15 2.05932 0.00339 0.00098 0.01061 0.01154 2.07087 A16 2.11099 -0.00190 -0.00039 -0.00872 -0.00918 2.10182 A17 2.04671 0.00054 0.00157 -0.00771 -0.00627 2.04044 A18 2.26911 -0.01587 -0.00487 -0.02721 -0.03219 2.23692 A19 1.96706 0.01529 0.00332 0.03413 0.03723 2.00429 A20 2.13480 0.00079 -0.00107 0.00627 0.00523 2.14002 A21 2.05444 0.00006 0.00055 -0.00094 -0.00041 2.05403 A22 2.09394 -0.00085 0.00052 -0.00532 -0.00481 2.08913 A23 2.08472 0.00376 -0.00016 0.01358 0.01342 2.09814 A24 2.11566 -0.00495 0.00018 -0.02235 -0.02221 2.09345 A25 2.08281 0.00119 -0.00002 0.00876 0.00871 2.09152 A26 2.30563 -0.00467 -0.01313 0.05260 0.03947 2.34510 A27 2.27306 0.00778 -0.00942 0.07663 0.06648 2.33954 A28 2.07147 -0.01146 0.00498 -0.07813 -0.07383 1.99764 A29 1.93754 0.00352 0.00452 -0.00203 0.00171 1.93924 A30 2.19285 -0.00561 -0.00490 0.00681 0.00179 2.19464 A31 2.03294 0.00365 0.00344 -0.00568 -0.00235 2.03060 A32 2.05714 0.00194 0.00148 -0.00173 -0.00031 2.05683 A33 2.10578 -0.00040 -0.00058 0.00091 0.00035 2.10613 A34 2.07626 0.00165 -0.00042 0.01013 0.00969 2.08596 A35 2.10106 -0.00125 0.00101 -0.01113 -0.01013 2.09092 A36 2.10388 -0.00020 -0.00022 0.00041 0.00019 2.10407 A37 2.08860 -0.00034 0.00012 -0.00241 -0.00228 2.08632 A38 2.09069 0.00054 0.00010 0.00200 0.00210 2.09279 A39 2.08780 0.00027 0.00029 0.00022 0.00050 2.08830 A40 2.09837 -0.00041 -0.00014 -0.00150 -0.00164 2.09673 A41 2.09701 0.00014 -0.00015 0.00126 0.00111 2.09811 A42 2.09207 -0.00064 0.00003 -0.00167 -0.00165 2.09043 A43 2.09651 0.00067 -0.00001 0.00251 0.00250 2.09901 A44 2.09460 -0.00002 -0.00002 -0.00085 -0.00086 2.09374 A45 2.11960 -0.00096 -0.00098 0.00174 0.00078 2.12037 A46 2.07687 0.00056 0.00051 -0.00056 -0.00006 2.07681 A47 2.08671 0.00040 0.00047 -0.00117 -0.00071 2.08600 D1 -3.14157 0.00002 -0.00000 0.00029 0.00029 -3.14128 D2 -1.07188 -0.00096 0.00005 -0.00699 -0.00700 -1.07888 D3 1.07185 0.00097 -0.00005 0.00733 0.00734 1.07919 D4 -0.00249 -0.00017 0.00017 -0.00331 -0.00319 -0.00569 D5 -3.13895 0.00010 -0.00018 0.00216 0.00203 -3.13691 D6 3.14133 -0.00027 0.00002 -0.00666 -0.00634 3.13499 D7 -0.00445 -0.00009 0.00030 -0.00398 -0.00326 -0.00771 D8 -0.00511 -0.00066 0.00035 -0.01228 -0.01207 -0.01718 D9 3.13230 -0.00048 0.00063 -0.00960 -0.00899 3.12331 D10 3.13993 -0.00034 0.00011 -0.00799 -0.00742 3.13251 D11 0.00016 0.00030 -0.00001 0.00390 0.00430 0.00446 D12 0.00363 -0.00022 -0.00025 -0.00289 -0.00326 0.00038 D13 -3.13613 0.00042 -0.00037 0.00901 0.00846 -3.12767 D14 -0.00378 0.00102 0.00026 0.01714 0.01762 0.01384 D15 3.12474 0.00003 0.00115 -0.00323 -0.00192 3.12282 D16 -3.14112 0.00080 -0.00003 0.01424 0.01445 -3.12667 D17 -0.01260 -0.00019 0.00086 -0.00613 -0.00510 -0.01769 D18 0.01363 -0.00050 -0.00093 -0.00653 -0.00744 0.00619 D19 3.12655 -0.00203 0.00102 -0.04345 -0.04174 3.08480 D20 -3.11450 0.00048 -0.00184 0.01430 0.01229 -3.10221 D21 -0.00159 -0.00104 0.00011 -0.02262 -0.02201 -0.02360 D22 -0.01528 -0.00042 0.00104 -0.00903 -0.00812 -0.02341 D23 3.13072 -0.00067 0.00074 -0.01279 -0.01224 3.11848 D24 -3.13307 0.00132 -0.00058 0.02251 0.02262 -3.11044 D25 0.01294 0.00107 -0.00088 0.01875 0.01851 0.03144 D26 0.12241 0.00340 -0.00833 0.08490 0.07659 0.19901 D27 -3.04681 0.00176 -0.00645 0.04881 0.04234 -3.00447 D28 0.00686 0.00073 -0.00047 0.01372 0.01350 0.02036 D29 -3.13653 0.00010 -0.00034 0.00202 0.00177 -3.13476 D30 -3.13924 0.00099 -0.00016 0.01758 0.01771 -3.12153 D31 0.00055 0.00036 -0.00004 0.00587 0.00598 0.00653 D32 0.72161 -0.01221 -0.01347 -0.13478 -0.14924 0.57237 D33 -2.47575 -0.01617 -0.00968 -0.22363 -0.23232 -2.70807 D34 0.04380 -0.00006 -0.00298 0.00861 0.00515 0.04895 D35 -3.12238 -0.00133 -0.00131 -0.02059 -0.02235 3.13845 D36 -3.04538 0.00406 -0.00655 0.09429 0.08820 -2.95718 D37 0.07162 0.00279 -0.00487 0.06510 0.06070 0.13232 D38 3.12968 -0.00109 0.00081 -0.02389 -0.02306 3.10661 D39 0.00194 -0.00083 -0.00013 -0.01686 -0.01696 -0.01502 D40 0.01298 0.00018 -0.00088 0.00572 0.00484 0.01782 D41 -3.11475 0.00044 -0.00183 0.01274 0.01094 -3.10381 D42 -3.13377 0.00091 -0.00053 0.01725 0.01675 -3.11702 D43 0.01213 0.00073 -0.00083 0.01510 0.01430 0.02643 D44 -0.01478 -0.00038 0.00101 -0.00946 -0.00846 -0.02324 D45 3.13112 -0.00055 0.00071 -0.01161 -0.01091 3.12021 D46 -0.00290 0.00015 0.00020 0.00180 0.00200 -0.00090 D47 -3.14054 0.00010 -0.00007 0.00182 0.00174 -3.13880 D48 3.12463 -0.00009 0.00115 -0.00515 -0.00396 3.12067 D49 -0.01301 -0.00015 0.00088 -0.00513 -0.00422 -0.01722 D50 -0.00587 -0.00027 0.00040 -0.00587 -0.00547 -0.01134 D51 -3.14112 -0.00010 -0.00003 -0.00158 -0.00162 3.14045 D52 3.13176 -0.00022 0.00067 -0.00591 -0.00522 3.12653 D53 -0.00348 -0.00005 0.00024 -0.00162 -0.00138 -0.00486 D54 0.00416 0.00007 -0.00028 0.00221 0.00191 0.00608 D55 -3.13575 0.00025 -0.00040 0.00575 0.00535 -3.13041 D56 3.13941 -0.00010 0.00015 -0.00209 -0.00195 3.13746 D57 -0.00051 0.00008 0.00003 0.00145 0.00148 0.00098 D58 0.00638 0.00024 -0.00043 0.00559 0.00516 0.01153 D59 -3.13955 0.00042 -0.00014 0.00776 0.00762 -3.13192 D60 -3.13689 0.00006 -0.00032 0.00206 0.00174 -3.13515 D61 0.00037 0.00023 -0.00003 0.00422 0.00420 0.00458 Item Value Threshold Converged? Maximum Force 0.051947 0.000450 NO RMS Force 0.007608 0.000300 NO Maximum Displacement 0.997649 0.001800 NO RMS Displacement 0.222367 0.001200 NO Predicted change in Energy=-1.739190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177303 -0.411601 0.616469 2 8 0 -0.585471 -0.293131 1.898196 3 6 0 0.769256 -0.226647 2.110052 4 6 0 1.777293 -0.270435 1.114269 5 6 0 3.126395 -0.186633 1.445463 6 6 0 3.535432 -0.071756 2.787484 7 6 0 2.520218 -0.054283 3.764237 8 6 0 1.168926 -0.117472 3.441998 9 1 0 0.423793 -0.094346 4.231245 10 1 0 2.822248 0.011690 4.804014 11 7 0 4.843768 -0.039864 3.296063 12 6 0 6.013307 0.084446 2.768173 13 6 0 6.541256 0.815040 1.586423 14 6 0 5.793421 1.655093 0.735520 15 6 0 6.405894 2.322105 -0.320381 16 6 0 7.776367 2.172299 -0.556829 17 6 0 8.536037 1.357859 0.281917 18 6 0 7.923146 0.694690 1.343399 19 1 0 8.521605 0.067276 2.000863 20 1 0 9.603496 1.242580 0.113638 21 1 0 8.247641 2.695808 -1.384392 22 1 0 5.812356 2.967062 -0.963154 23 1 0 4.735739 1.795045 0.919230 24 1 0 6.828637 -0.345274 3.363847 25 1 0 3.861426 -0.242420 0.650218 26 1 0 1.516970 -0.371297 0.072857 27 1 0 -2.252486 -0.437297 0.803901 28 1 0 -0.946682 0.448307 -0.024831 29 1 0 -0.880122 -1.338349 0.109869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416731 0.000000 3 C 2.460507 1.372803 0.000000 4 C 2.999561 2.489519 1.417617 0.000000 5 C 4.388582 3.740889 2.449363 1.391685 0.000000 6 C 5.199873 4.221573 2.852128 2.435195 1.407668 7 C 4.869064 3.631041 2.414933 2.760614 2.400349 8 C 3.684416 2.343521 1.394897 2.410774 2.796895 9 H 3.966203 2.549754 2.153209 3.402720 3.882416 10 H 5.806127 4.488790 3.395439 3.845223 3.378121 11 N 6.600887 5.612023 4.247723 3.770498 2.528959 12 C 7.522019 6.666581 5.294334 4.561267 3.187054 13 C 7.875380 7.219105 5.888572 4.908821 3.561530 14 C 7.271615 6.770351 5.538277 4.469944 3.317982 15 C 8.115153 7.787215 6.646415 5.495765 4.490778 16 C 9.392623 9.056811 7.871899 6.689425 5.585336 17 C 9.878860 9.409571 8.134839 7.001769 5.744869 18 C 9.196221 8.583714 7.253603 6.225390 4.878112 19 H 9.808909 9.114783 7.758687 6.810716 5.429663 20 H 10.918552 10.457442 9.175407 8.033675 6.765297 21 H 10.123686 9.886001 8.756605 7.543694 6.522554 22 H 7.922494 7.729707 6.713958 5.574838 4.791828 23 H 6.318624 5.799493 4.608501 3.613399 2.606522 24 H 8.464488 7.557767 6.188874 5.530125 4.172764 25 H 5.041682 4.618973 3.419485 2.135355 1.084342 26 H 2.748863 2.785360 2.174893 1.078183 2.123298 27 H 1.091700 1.999302 3.298686 4.045156 5.422803 28 H 1.097221 2.092424 2.820945 3.038779 4.376627 29 H 1.097188 2.092227 2.820826 3.034981 4.377492 6 7 8 9 10 6 C 0.000000 7 C 1.408904 0.000000 8 C 2.455775 1.390619 0.000000 9 H 3.430343 2.148185 1.085665 0.000000 10 H 2.140557 1.084763 2.145982 2.468176 0.000000 11 N 1.404070 2.370291 3.678557 4.518154 2.522521 12 C 2.482869 3.634978 4.895186 5.780590 3.785869 13 C 3.356178 4.654819 5.759745 6.726472 4.982899 14 C 3.505864 4.775871 5.643843 6.641802 5.299177 15 C 4.860962 6.117990 6.894408 7.895699 6.666330 16 C 5.848568 7.159356 8.055554 9.062212 7.612500 17 C 5.773016 7.093008 8.150892 9.138632 7.410054 18 C 4.682399 5.967667 7.119215 8.074809 6.201734 19 H 5.049755 6.256270 7.494858 8.400911 6.351647 20 H 6.760054 8.073509 9.168953 10.149336 8.336669 21 H 6.875237 8.177699 9.017583 10.026612 8.656544 22 H 5.337236 6.504992 7.105010 8.086447 7.136890 23 H 2.901044 4.052482 4.769091 5.756051 4.683305 24 H 3.354431 4.336757 5.664833 6.468182 4.272313 25 H 2.168710 3.395784 3.880619 4.966186 4.289345 26 H 3.396044 3.838396 3.396568 4.308587 4.922831 27 H 6.129292 5.629298 4.332194 4.361969 6.477300 28 H 5.316853 5.160332 4.100587 4.504093 6.141108 29 H 5.317047 5.154177 4.097831 4.498163 6.129040 11 12 13 14 15 11 N 0.000000 12 C 1.289164 0.000000 13 C 2.556403 1.486281 0.000000 14 C 3.214203 2.578170 1.410312 0.000000 15 C 4.593234 3.834111 2.434228 1.391027 0.000000 16 C 5.323399 4.303852 2.821556 2.422755 1.398766 17 C 4.967047 3.763936 2.444491 2.795719 2.414547 18 C 3.719548 2.459647 1.408249 2.414046 2.778254 19 H 3.900707 2.623093 2.157011 3.400771 3.866349 20 H 5.867496 4.612731 3.424792 3.882470 3.402705 21 H 6.401322 5.390293 3.908296 3.405923 2.159585 22 H 5.302896 4.719392 3.415089 2.146419 1.086929 23 H 3.004646 2.824344 2.159964 1.082602 2.145658 24 H 2.009372 1.097383 2.141998 3.461393 4.568058 25 H 2.829580 3.036967 3.029222 2.709324 3.740744 26 H 4.643973 5.262079 5.379751 4.778432 5.595590 27 H 7.531643 8.511987 8.916871 8.313807 9.156738 28 H 6.692978 7.508310 7.668105 6.889373 7.593342 29 H 6.678384 7.523981 7.867283 7.340866 8.165174 16 17 18 19 20 16 C 0.000000 17 C 1.394240 0.000000 18 C 2.411584 1.393618 0.000000 19 H 3.395333 2.149555 1.088145 0.000000 20 H 2.156920 1.086774 2.153154 2.472538 0.000000 21 H 1.086748 2.156355 3.398620 4.294670 2.488836 22 H 2.157333 3.399731 3.865139 4.953200 4.301867 23 H 3.400955 3.878087 3.398568 4.299756 4.964802 24 H 4.754794 3.913332 2.522238 2.212254 4.559055 25 H 4.755480 4.954647 4.225665 4.861833 5.955209 26 H 6.785753 7.231942 6.617379 7.278356 8.246100 27 H 10.451769 10.949305 10.252607 10.852113 11.994280 28 H 8.907679 9.531177 8.978119 9.690051 10.580940 29 H 9.365038 9.796080 9.118792 9.692477 10.796641 21 22 23 24 25 21 H 0.000000 22 H 2.486289 0.000000 23 H 4.295522 2.464975 0.000000 24 H 5.814424 5.543224 3.864885 0.000000 25 H 5.657889 4.087772 2.233395 4.022275 0.000000 26 H 7.538743 5.537897 3.971128 6.248607 2.417939 27 H 11.173972 8.930500 7.337025 9.435496 6.118948 28 H 9.562178 7.273869 5.915645 8.518714 4.904151 29 H 10.090753 8.029770 6.481598 8.426122 4.896459 26 27 28 29 26 H 0.000000 27 H 3.840258 0.000000 28 H 2.598245 1.782194 0.000000 29 H 2.585074 1.782402 1.792962 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 4.943355 -1.844917 -0.329672 2 8 0 4.564117 -0.557839 0.125008 3 6 0 3.284553 -0.066877 0.045880 4 6 0 2.159559 -0.739937 -0.493578 5 6 0 0.901556 -0.145161 -0.514991 6 6 0 0.708700 1.156232 -0.014279 7 6 0 1.843304 1.817962 0.495424 8 6 0 3.100277 1.224741 0.539341 9 1 0 3.942881 1.774213 0.947712 10 1 0 1.713350 2.829742 0.864370 11 7 0 -0.468685 1.921197 -0.016755 12 6 0 -1.707857 1.667646 -0.265973 13 6 0 -2.577541 0.477445 -0.075967 14 6 0 -2.191792 -0.736604 0.529230 15 6 0 -3.107144 -1.771605 0.690036 16 6 0 -4.428514 -1.626278 0.254828 17 6 0 -4.833427 -0.428440 -0.332653 18 6 0 -3.917601 0.610466 -0.487927 19 1 0 -4.240333 1.546786 -0.938713 20 1 0 -5.860285 -0.300977 -0.664905 21 1 0 -5.137688 -2.439719 0.382921 22 1 0 -2.790613 -2.698488 1.161323 23 1 0 -1.177274 -0.854966 0.888077 24 1 0 -2.293590 2.537664 -0.588824 25 1 0 0.074987 -0.692680 -0.954085 26 1 0 2.257057 -1.733008 -0.901971 27 1 0 6.012559 -1.913957 -0.120278 28 1 0 4.420782 -2.643550 0.211619 29 1 0 4.781462 -1.964753 -1.408214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3044343 0.2286432 0.2004879 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 954.2555979609 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= 4.14D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999951 -0.009358 0.001611 -0.002865 Ang= -1.14 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) = -671.251140003 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0098 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 0.006200955 0.000210049 0.000184954 2 8 0.004036299 0.000918702 0.008384138 3 6 0.002657393 -0.001016136 -0.015481044 4 6 -0.011813338 -0.001036877 0.005049341 5 6 0.001353101 -0.001010496 0.001569531 6 6 0.007594885 0.015314337 0.004438838 7 6 -0.004127115 0.000775288 0.001776846 8 6 0.005475055 0.001011315 0.006561419 9 1 -0.001467882 -0.000182467 -0.001537839 10 1 0.000595788 -0.000107877 0.000377351 11 7 0.003022151 -0.024991001 -0.007698352 12 6 -0.009942410 0.013776396 -0.000310798 13 6 -0.001001798 -0.006101059 -0.002978760 14 6 0.000155647 -0.001198786 0.003438372 15 6 0.000391355 0.000826250 -0.000231881 16 6 -0.000712676 0.000827074 -0.000754789 17 6 -0.000312035 -0.000735031 0.001165294 18 6 0.000385691 -0.000674119 -0.000441563 19 1 -0.000280715 0.000063717 0.000021979 20 1 -0.000097805 -0.000063687 0.000085020 21 1 -0.000127820 -0.000081020 -0.000056532 22 1 0.000030351 0.000036285 0.000137786 23 1 -0.001023091 0.000472569 -0.000114133 24 1 -0.000202996 0.004198396 0.003676211 25 1 0.000262483 -0.000327408 -0.000040462 26 1 -0.003547988 -0.000814392 -0.005122993 27 1 -0.000197089 -0.000085793 -0.000853356 28 1 0.001339223 0.000315513 -0.000635017 29 1 0.001354384 -0.000319741 -0.000609560 ------------------------------------------------------------------- Cartesian Forces: Max 0.024991001 RMS 0.004892124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027406736 RMS 0.004053426 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-02 DEPred=-1.74D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 5.0454D-01 1.2999D+00 Trust test= 6.91D-01 RLast= 4.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01238 0.01458 0.01740 0.01805 0.01999 Eigenvalues --- 0.02043 0.02082 0.02101 0.02124 0.02129 Eigenvalues --- 0.02139 0.02142 0.02148 0.02152 0.02159 Eigenvalues --- 0.02162 0.02167 0.02173 0.02180 0.02187 Eigenvalues --- 0.02196 0.02214 0.02280 0.05695 0.09944 Eigenvalues --- 0.10731 0.15704 0.15986 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16132 0.21242 Eigenvalues --- 0.21999 0.22000 0.22157 0.22951 0.23435 Eigenvalues --- 0.23638 0.24092 0.24959 0.24973 0.33698 Eigenvalues --- 0.33801 0.34051 0.34147 0.34691 0.35078 Eigenvalues --- 0.35193 0.35194 0.35210 0.35262 0.35420 Eigenvalues --- 0.35481 0.35813 0.35825 0.36688 0.41717 Eigenvalues --- 0.41965 0.42164 0.42770 0.43049 0.44691 Eigenvalues --- 0.45484 0.45667 0.45841 0.46245 0.46675 Eigenvalues --- 0.47297 0.47598 0.48586 0.57984 0.71263 Eigenvalues --- 2.26043 RFO step: Lambda=-1.05872411D-02 EMin= 1.23789414D-02 Quartic linear search produced a step of -0.10166. Iteration 1 RMS(Cart)= 0.32274801 RMS(Int)= 0.01491869 Iteration 2 RMS(Cart)= 0.05445600 RMS(Int)= 0.00070963 Iteration 3 RMS(Cart)= 0.00166204 RMS(Int)= 0.00026082 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00026082 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67723 -0.00191 0.00021 -0.00457 -0.00436 2.67287 R2 2.06301 0.00005 -0.00010 0.00039 0.00028 2.06330 R3 2.07345 0.00090 -0.00010 0.00256 0.00246 2.07590 R4 2.07339 0.00092 -0.00010 0.00262 0.00252 2.07590 R5 2.59422 -0.01361 -0.00262 -0.01568 -0.01830 2.57592 R6 2.67891 -0.01389 -0.00319 -0.01713 -0.02034 2.65856 R7 2.63597 0.00522 -0.00007 0.01257 0.01247 2.64844 R8 2.62990 0.00048 -0.00081 0.00180 0.00099 2.63089 R9 2.03747 0.00588 0.00106 0.01136 0.01241 2.04988 R10 2.66011 0.00176 0.00022 -0.00178 -0.00153 2.65858 R11 2.04911 0.00022 -0.00048 0.00522 0.00474 2.05385 R12 2.66244 0.00133 -0.00202 0.00733 0.00535 2.66779 R13 2.65331 -0.01083 0.00232 -0.04107 -0.03875 2.61456 R14 2.62789 -0.00338 0.00067 -0.00821 -0.00754 2.62035 R15 2.04990 0.00052 0.00001 0.00122 0.00123 2.05113 R16 2.05161 -0.00011 -0.00072 0.00167 0.00096 2.05256 R17 2.43617 -0.01195 0.00129 -0.03274 -0.03145 2.40472 R18 2.80866 -0.00439 -0.00024 -0.02309 -0.02333 2.78533 R19 2.07375 0.00020 0.00031 -0.00002 0.00029 2.07404 R20 2.66510 -0.00163 -0.00040 -0.00582 -0.00618 2.65892 R21 2.66121 -0.00080 -0.00088 -0.00082 -0.00167 2.65954 R22 2.62866 0.00040 -0.00015 -0.00006 -0.00020 2.62846 R23 2.04582 0.00104 -0.00060 0.00788 0.00728 2.05310 R24 2.64328 -0.00027 -0.00061 0.00299 0.00235 2.64564 R25 2.05400 -0.00008 -0.00001 -0.00026 -0.00027 2.05373 R26 2.63473 0.00138 -0.00082 0.00763 0.00678 2.64151 R27 2.05366 -0.00005 0.00000 -0.00016 -0.00015 2.05350 R28 2.63356 -0.00064 -0.00012 -0.00133 -0.00146 2.63209 R29 2.05370 -0.00010 -0.00004 -0.00013 -0.00016 2.05354 R30 2.05630 -0.00018 -0.00008 -0.00018 -0.00026 2.05604 A1 1.83182 0.00222 0.00070 0.01169 0.01239 1.84420 A2 1.95567 -0.00105 -0.00095 -0.00389 -0.00487 1.95079 A3 1.95542 -0.00102 -0.00092 -0.00384 -0.00480 1.95062 A4 1.90266 0.00042 0.00068 0.00256 0.00324 1.90589 A5 1.90302 0.00040 0.00065 0.00254 0.00317 1.90620 A6 1.91258 -0.00078 -0.00005 -0.00784 -0.00794 1.90464 A7 2.16026 -0.02741 -0.00738 -0.07236 -0.07974 2.08052 A8 2.20411 -0.01150 -0.01835 0.01171 -0.00663 2.19748 A9 2.01961 0.00438 0.01602 -0.02970 -0.01368 2.00593 A10 2.05942 0.00712 0.00234 0.01792 0.02021 2.07963 A11 2.11799 -0.00437 -0.00134 -0.01494 -0.01630 2.10169 A12 2.10561 -0.00006 -0.00303 0.00657 0.00355 2.10916 A13 2.05958 0.00443 0.00436 0.00838 0.01275 2.07233 A14 2.11004 0.00104 0.00028 0.00055 0.00080 2.11084 A15 2.07087 -0.00039 -0.00117 0.00619 0.00492 2.07579 A16 2.10182 -0.00067 0.00093 -0.00754 -0.00674 2.09508 A17 2.04044 0.00216 0.00064 0.01507 0.01548 2.05592 A18 2.23692 -0.00697 0.00327 -0.06155 -0.05849 2.17843 A19 2.00429 0.00476 -0.00379 0.04387 0.03959 2.04388 A20 2.14002 -0.00448 -0.00053 -0.01791 -0.01835 2.12168 A21 2.05403 0.00176 0.00004 0.00731 0.00730 2.06133 A22 2.08913 0.00271 0.00049 0.01060 0.01104 2.10017 A23 2.09814 -0.00149 -0.00136 -0.00129 -0.00267 2.09547 A24 2.09345 -0.00145 0.00226 -0.01498 -0.01273 2.08071 A25 2.09152 0.00293 -0.00089 0.01614 0.01524 2.10676 A26 2.34510 -0.01389 -0.00401 -0.10323 -0.10724 2.23786 A27 2.33954 -0.00321 -0.00676 -0.03922 -0.04635 2.29320 A28 1.99764 0.00020 0.00751 -0.00180 0.00535 2.00299 A29 1.93924 0.00297 -0.00017 0.03459 0.03403 1.97327 A30 2.19464 -0.00395 -0.00018 -0.03916 -0.03955 2.15510 A31 2.03060 0.00236 0.00024 0.02504 0.02493 2.05553 A32 2.05683 0.00155 0.00003 0.01222 0.01210 2.06893 A33 2.10613 -0.00032 -0.00004 -0.00409 -0.00410 2.10203 A34 2.08596 0.00061 -0.00099 0.00430 0.00323 2.08918 A35 2.09092 -0.00029 0.00103 -0.00053 0.00043 2.09136 A36 2.10407 -0.00033 -0.00002 -0.00206 -0.00207 2.10200 A37 2.08632 0.00012 0.00023 0.00017 0.00040 2.08671 A38 2.09279 0.00021 -0.00021 0.00188 0.00167 2.09446 A39 2.08830 -0.00016 -0.00005 0.00139 0.00129 2.08959 A40 2.09673 -0.00002 0.00017 -0.00162 -0.00144 2.09529 A41 2.09811 0.00018 -0.00011 0.00017 0.00008 2.09819 A42 2.09043 0.00022 0.00017 0.00062 0.00076 2.09118 A43 2.09901 -0.00001 -0.00025 0.00074 0.00050 2.09951 A44 2.09374 -0.00021 0.00009 -0.00138 -0.00128 2.09246 A45 2.12037 -0.00097 -0.00008 -0.00843 -0.00844 2.11193 A46 2.07681 0.00025 0.00001 0.00321 0.00319 2.08000 A47 2.08600 0.00072 0.00007 0.00521 0.00525 2.09125 D1 -3.14128 -0.00001 -0.00003 -0.00023 -0.00026 -3.14154 D2 -1.07888 0.00129 0.00071 0.00786 0.00855 -1.07033 D3 1.07919 -0.00130 -0.00075 -0.00831 -0.00903 1.07016 D4 -0.00569 -0.00000 0.00032 -0.00328 -0.00289 -0.00858 D5 -3.13691 0.00010 -0.00021 0.00572 0.00545 -3.13146 D6 3.13499 -0.00026 0.00064 -0.00650 -0.00605 3.12894 D7 -0.00771 -0.00011 0.00033 -0.00618 -0.00581 -0.01351 D8 -0.01718 -0.00039 0.00123 -0.01593 -0.01490 -0.03208 D9 3.12331 -0.00024 0.00091 -0.01561 -0.01465 3.10866 D10 3.13251 -0.00027 0.00075 -0.00749 -0.00694 3.12557 D11 0.00446 0.00003 -0.00044 0.00341 0.00295 0.00741 D12 0.00038 -0.00005 0.00033 0.00073 0.00095 0.00133 D13 -3.12767 0.00025 -0.00086 0.01163 0.01084 -3.11683 D14 0.01384 0.00043 -0.00179 0.01176 0.01018 0.02402 D15 3.12282 -0.00011 0.00020 -0.01624 -0.01566 3.10717 D16 -3.12667 0.00028 -0.00147 0.01145 0.00994 -3.11673 D17 -0.01769 -0.00025 0.00052 -0.01655 -0.01589 -0.03359 D18 0.00619 -0.00004 0.00076 0.00736 0.00815 0.01434 D19 3.08480 -0.00081 0.00424 -0.04439 -0.03901 3.04579 D20 -3.10221 0.00050 -0.00125 0.03560 0.03405 -3.06816 D21 -0.02360 -0.00028 0.00224 -0.01616 -0.01311 -0.03671 D22 -0.02341 -0.00038 0.00083 -0.02284 -0.02225 -0.04566 D23 3.11848 -0.00039 0.00124 -0.01959 -0.01882 3.09966 D24 -3.11044 0.00071 -0.00230 0.02573 0.02474 -3.08570 D25 0.03144 0.00070 -0.00188 0.02898 0.02818 0.05962 D26 0.19901 0.00464 -0.00779 0.26409 0.25601 0.45502 D27 -3.00447 0.00381 -0.00430 0.21245 0.20844 -2.79603 D28 0.02036 0.00044 -0.00137 0.01895 0.01780 0.03816 D29 -3.13476 0.00010 -0.00018 0.00782 0.00754 -3.12722 D30 -3.12153 0.00045 -0.00180 0.01563 0.01429 -3.10724 D31 0.00653 0.00012 -0.00061 0.00450 0.00403 0.01056 D32 0.57237 -0.00723 0.01517 -0.09322 -0.07822 0.49415 D33 -2.70807 -0.00734 0.02362 -0.15570 -0.13192 -2.83999 D34 0.04895 0.00164 -0.00052 0.11967 0.11893 0.16788 D35 3.13845 0.00105 0.00227 0.07575 0.07812 -3.06661 D36 -2.95718 0.00189 -0.00897 0.18253 0.17347 -2.78371 D37 0.13232 0.00130 -0.00617 0.13862 0.13266 0.26498 D38 3.10661 -0.00061 0.00234 -0.03305 -0.03008 3.07654 D39 -0.01502 -0.00032 0.00172 -0.01451 -0.01228 -0.02730 D40 0.01782 -0.00003 -0.00049 0.01114 0.01070 0.02851 D41 -3.10381 0.00026 -0.00111 0.02969 0.02849 -3.07532 D42 -3.11702 0.00056 -0.00170 0.02420 0.02332 -3.09370 D43 0.02643 0.00051 -0.00145 0.02609 0.02532 0.05175 D44 -0.02324 -0.00015 0.00086 -0.01776 -0.01706 -0.04030 D45 3.12021 -0.00020 0.00111 -0.01587 -0.01506 3.10514 D46 -0.00090 0.00021 -0.00020 0.00264 0.00257 0.00167 D47 -3.13880 0.00015 -0.00018 0.00459 0.00440 -3.13439 D48 3.12067 -0.00008 0.00040 -0.01590 -0.01521 3.10546 D49 -0.01722 -0.00013 0.00043 -0.01395 -0.01338 -0.03060 D50 -0.01134 -0.00017 0.00056 -0.01009 -0.00961 -0.02095 D51 3.14045 -0.00013 0.00016 -0.00327 -0.00319 3.13726 D52 3.12653 -0.00011 0.00053 -0.01205 -0.01145 3.11509 D53 -0.00486 -0.00008 0.00014 -0.00523 -0.00503 -0.00989 D54 0.00608 -0.00002 -0.00019 0.00355 0.00327 0.00935 D55 -3.13041 0.00009 -0.00054 0.00815 0.00766 -3.12275 D56 3.13746 -0.00005 0.00020 -0.00329 -0.00317 3.13430 D57 0.00098 0.00005 -0.00015 0.00131 0.00122 0.00220 D58 0.01153 0.00016 -0.00052 0.01049 0.01008 0.02161 D59 -3.13192 0.00022 -0.00077 0.00859 0.00807 -3.12386 D60 -3.13515 0.00006 -0.00018 0.00591 0.00571 -3.12944 D61 0.00458 0.00011 -0.00043 0.00401 0.00370 0.00828 Item Value Threshold Converged? Maximum Force 0.027407 0.000450 NO RMS Force 0.004053 0.000300 NO Maximum Displacement 1.101578 0.001800 NO RMS Displacement 0.352249 0.001200 NO Predicted change in Energy=-7.360279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787369 -0.318289 0.404595 2 8 0 -0.373954 -0.057327 1.731842 3 6 0 0.954336 -0.099179 2.035131 4 6 0 1.996668 -0.394427 1.137577 5 6 0 3.320416 -0.390697 1.568764 6 6 0 3.643106 -0.121390 2.911373 7 6 0 2.580307 0.126560 3.806899 8 6 0 1.262288 0.160582 3.377470 9 1 0 0.456390 0.365765 4.076178 10 1 0 2.820913 0.295603 4.851723 11 7 0 4.915110 -0.202356 3.449612 12 6 0 6.031907 -0.072568 2.853594 13 6 0 6.412604 0.692895 1.652920 14 6 0 5.564727 1.623528 1.024600 15 6 0 6.016264 2.367892 -0.060155 16 6 0 7.319751 2.199558 -0.542455 17 6 0 8.180193 1.295314 0.086748 18 6 0 7.732020 0.560086 1.181553 19 1 0 8.406790 -0.131563 1.681625 20 1 0 9.199339 1.170180 -0.269022 21 1 0 7.664711 2.781486 -1.392871 22 1 0 5.351491 3.087603 -0.530474 23 1 0 4.562794 1.786130 1.411996 24 1 0 6.895912 -0.463913 3.405795 25 1 0 4.104023 -0.653874 0.863110 26 1 0 1.786943 -0.629572 0.099595 27 1 0 -1.875393 -0.227223 0.411416 28 1 0 -0.368342 0.409757 -0.303297 29 1 0 -0.511382 -1.332067 0.083920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414424 0.000000 3 C 2.395870 1.363117 0.000000 4 C 2.879917 2.467110 1.406851 0.000000 5 C 4.270179 3.712964 2.429160 1.392209 0.000000 6 C 5.094292 4.187143 2.828035 2.435500 1.406859 7 C 4.807786 3.614877 2.415348 2.781608 2.413414 8 C 3.642581 2.330851 1.401493 2.421666 2.794855 9 H 3.936418 2.522775 2.151743 3.403781 3.880981 10 H 5.759644 4.479441 3.401933 3.866575 3.390919 11 N 6.465588 5.562909 4.207033 3.728230 2.473076 12 C 7.249862 6.503354 5.143182 4.396756 3.017313 13 C 7.377020 6.828355 5.528668 4.576936 3.277633 14 C 6.671146 6.212358 5.024401 4.100726 3.064335 15 C 7.329460 7.065962 6.008309 5.022163 4.186977 16 C 8.541772 8.334210 7.242007 6.155200 5.211655 17 C 9.117122 8.815294 7.612741 6.495803 5.353171 18 C 8.599721 8.148057 6.862961 5.814404 4.529478 19 H 9.284300 8.781201 7.460904 6.438536 5.094221 20 H 10.119469 9.856884 8.654506 7.503665 6.354174 21 H 9.180259 9.079803 8.067129 6.972540 6.140597 22 H 7.082377 6.912986 6.006071 5.114857 4.542096 23 H 5.836753 5.279405 4.118696 3.378630 2.511305 24 H 8.249922 7.471170 6.108525 5.399281 4.020474 25 H 4.924284 4.600308 3.406149 2.140932 1.086853 26 H 2.610940 2.767882 2.172753 1.084751 2.137068 27 H 1.091849 2.006666 3.264998 3.943111 5.325656 28 H 1.098520 2.088058 2.734362 2.883765 4.213344 29 H 1.098520 2.087940 2.734148 2.877442 4.215876 6 7 8 9 10 6 C 0.000000 7 C 1.411733 0.000000 8 C 2.442345 1.386629 0.000000 9 H 3.427719 2.154241 1.086171 0.000000 10 H 2.148219 1.085414 2.149642 2.489450 0.000000 11 N 1.383564 2.384773 3.671516 4.538230 2.568957 12 C 2.389998 3.586361 4.803963 5.724792 3.799809 13 C 3.149108 4.432479 5.457397 6.438610 4.826016 14 C 3.208937 4.346132 5.117342 6.081876 4.892726 15 C 4.545149 5.637684 6.268155 7.213180 6.215400 16 C 5.552787 6.758442 7.497739 8.473506 7.277483 17 C 5.529079 6.823799 7.744280 8.742812 7.240601 18 C 4.491760 5.798322 6.843909 7.832715 6.136699 19 H 4.919864 6.207360 7.348819 8.318058 6.436926 20 H 6.531063 7.843077 8.792779 9.796276 8.226253 21 H 6.567078 7.741926 8.403351 9.365154 8.284742 22 H 5.006248 5.938017 6.368756 7.252011 6.570170 23 H 2.594723 3.524201 4.171190 5.096848 4.133708 24 H 3.307948 4.374241 5.668202 6.527268 4.390124 25 H 2.165955 3.405390 3.880824 4.966760 4.296151 26 H 3.407299 3.865912 3.412341 4.309790 4.950532 27 H 6.059275 5.613175 4.335080 4.383986 6.484209 28 H 5.167972 5.066403 4.033495 4.456671 6.062887 29 H 5.169139 5.054375 4.027577 4.444923 6.040318 11 12 13 14 15 11 N 0.000000 12 C 1.272524 0.000000 13 C 2.504409 1.473935 0.000000 14 C 3.104277 2.537758 1.407039 0.000000 15 C 4.487446 3.800793 2.428441 1.390919 0.000000 16 C 5.242908 4.284186 2.812938 2.422310 1.400011 17 C 4.920634 3.760542 2.437247 2.797848 2.419627 18 C 3.695997 2.467055 1.407367 2.419236 2.784568 19 H 3.914412 2.648974 2.158085 3.404313 3.872426 20 H 5.836670 4.618201 3.418706 3.884506 3.407361 21 H 6.317694 5.370675 3.899593 3.405139 2.159762 22 H 5.182214 4.679911 3.409955 2.146449 1.086787 23 H 2.868812 2.773312 2.162176 1.086455 2.149011 24 H 1.998477 1.097534 2.155078 3.435047 4.561328 25 H 2.748039 2.831374 2.786958 2.710405 3.693257 26 H 4.603320 5.090627 5.055540 4.494858 5.186276 27 H 7.439232 8.277291 8.430827 7.691337 8.320772 28 H 6.509521 7.152746 7.063157 6.199827 6.682559 29 H 6.484669 7.216097 7.382670 6.821988 7.504705 16 17 18 19 20 16 C 0.000000 17 C 1.397825 0.000000 18 C 2.414547 1.392845 0.000000 19 H 3.400339 2.151965 1.088009 0.000000 20 H 2.160379 1.086687 2.151606 2.475417 0.000000 21 H 1.086667 2.159561 3.401001 4.299891 2.492876 22 H 2.159355 3.405117 3.871214 4.958957 4.307064 23 H 3.404646 3.883653 3.405919 4.304248 4.970188 24 H 4.781464 3.969928 2.587451 2.316456 4.634686 25 H 4.523118 4.584456 3.838941 4.410961 5.529118 26 H 6.247254 6.676751 6.158723 6.824456 7.636662 27 H 9.557710 10.175379 9.670334 10.360785 11.183265 28 H 7.897301 8.603127 8.236701 9.013094 9.597913 29 H 8.613441 9.080012 8.528699 9.139346 10.034137 21 22 23 24 25 21 H 0.000000 22 H 2.487654 0.000000 23 H 4.298826 2.467603 0.000000 24 H 5.843874 5.522021 3.805439 0.000000 25 H 5.437798 4.182929 2.542708 3.781002 0.000000 26 H 6.957797 5.188485 3.906836 6.087690 2.439755 27 H 10.164712 8.006440 6.819457 9.271360 6.011611 28 H 8.446432 6.319727 5.399327 8.203051 4.742769 29 H 9.270961 7.367783 6.101983 8.164346 4.729592 26 27 28 29 26 H 0.000000 27 H 3.697542 0.000000 28 H 2.426474 1.785430 0.000000 29 H 2.403339 1.785626 1.790069 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 4.524675 -1.929042 -0.459736 2 8 0 4.285415 -0.693350 0.185567 3 6 0 3.061929 -0.104983 0.063114 4 6 0 1.973572 -0.609634 -0.671758 5 6 0 0.765561 0.081546 -0.706769 6 6 0 0.614538 1.308646 -0.035448 7 6 0 1.732198 1.821685 0.657817 8 6 0 2.927072 1.121581 0.727599 9 1 0 3.774150 1.523376 1.276039 10 1 0 1.633286 2.786973 1.144190 11 7 0 -0.508591 2.113690 -0.104245 12 6 0 -1.709008 1.770938 -0.350900 13 6 0 -2.429868 0.507247 -0.114404 14 6 0 -1.907986 -0.552733 0.649691 15 6 0 -2.674065 -1.687039 0.896933 16 6 0 -3.973877 -1.789958 0.387102 17 6 0 -4.513252 -0.734632 -0.354030 18 6 0 -3.750706 0.406841 -0.589786 19 1 0 -4.176273 1.235104 -1.152491 20 1 0 -5.527440 -0.797442 -0.739214 21 1 0 -4.565408 -2.680717 0.580709 22 1 0 -2.259210 -2.494394 1.494577 23 1 0 -0.913133 -0.468626 1.078154 24 1 0 -2.371474 2.595370 -0.644210 25 1 0 -0.049011 -0.313459 -1.308178 26 1 0 2.057622 -1.541046 -1.221388 27 1 0 5.556144 -2.193077 -0.217885 28 1 0 3.854140 -2.717488 -0.091659 29 1 0 4.418727 -1.846391 -1.550007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1589303 0.2626999 0.2265987 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 974.2595445720 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-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999974 0.000672 -0.004467 -0.005687 Ang= 0.83 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) = -671.257324486 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271219 -0.000421138 -0.001580876 2 8 -0.001023277 0.000065626 -0.000407186 3 6 0.003196136 -0.000200372 0.000655835 4 6 -0.006095087 0.000576296 -0.000883652 5 6 -0.002642326 -0.005031337 0.001815593 6 6 -0.008845907 0.008154283 -0.001108968 7 6 0.000032955 0.001194167 -0.001166403 8 6 0.003442001 0.000283885 0.001782826 9 1 -0.000410016 -0.000233900 -0.001242770 10 1 0.000370302 0.000107028 0.000143533 11 7 -0.003026557 -0.021780067 0.006878117 12 6 0.010966529 0.014065366 0.002569859 13 6 0.002913554 -0.002460535 -0.005187483 14 6 0.000666077 0.003931181 0.000877020 15 6 0.001330542 0.000101060 -0.000211858 16 6 0.000432931 -0.000833005 0.000811427 17 6 -0.001014516 0.001535313 -0.001121832 18 6 -0.001809391 -0.000803204 -0.000695879 19 1 -0.000313158 -0.000073764 0.000045250 20 1 -0.000051130 0.000189732 -0.000139840 21 1 0.000103166 -0.000177673 -0.000082922 22 1 0.000174970 0.000140518 -0.000022143 23 1 0.002347741 -0.000388369 -0.002100197 24 1 0.000559849 0.001483922 0.000061709 25 1 -0.001239199 0.000883812 0.001089787 26 1 -0.000943251 -0.000118566 -0.000140592 27 1 0.000041331 -0.000160390 -0.000627967 28 1 0.000326797 -0.000070419 0.000002451 29 1 0.000237719 0.000040549 -0.000012839 ------------------------------------------------------------------- Cartesian Forces: Max 0.021780067 RMS 0.003711220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018450811 RMS 0.003426737 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 3 4 DE= -6.18D-03 DEPred=-7.36D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 8.4853D-01 1.4943D+00 Trust test= 8.40D-01 RLast= 4.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01243 0.01358 0.01458 0.01817 0.02035 Eigenvalues --- 0.02073 0.02094 0.02121 0.02125 0.02136 Eigenvalues --- 0.02140 0.02147 0.02150 0.02157 0.02161 Eigenvalues --- 0.02167 0.02173 0.02181 0.02187 0.02195 Eigenvalues --- 0.02211 0.02280 0.02502 0.08315 0.10029 Eigenvalues --- 0.10665 0.15652 0.15979 0.15988 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16107 0.16121 0.20646 Eigenvalues --- 0.21997 0.22002 0.22191 0.22964 0.23423 Eigenvalues --- 0.24001 0.24125 0.24913 0.25320 0.30809 Eigenvalues --- 0.33725 0.34049 0.34051 0.34691 0.35077 Eigenvalues --- 0.35193 0.35194 0.35210 0.35292 0.35419 Eigenvalues --- 0.35542 0.35566 0.35836 0.36312 0.41723 Eigenvalues --- 0.41923 0.42211 0.42414 0.42884 0.45469 Eigenvalues --- 0.45659 0.45808 0.45956 0.46491 0.46611 Eigenvalues --- 0.47104 0.47301 0.47710 0.55296 0.75489 Eigenvalues --- 2.41910 RFO step: Lambda=-7.31085441D-03 EMin= 1.24265177D-02 Quartic linear search produced a step of 0.04311. Iteration 1 RMS(Cart)= 0.07614980 RMS(Int)= 0.00412405 Iteration 2 RMS(Cart)= 0.02002314 RMS(Int)= 0.00030089 Iteration 3 RMS(Cart)= 0.00043670 RMS(Int)= 0.00028846 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67287 0.00194 -0.00019 0.00205 0.00186 2.67474 R2 2.06330 -0.00006 0.00001 0.00004 0.00005 2.06335 R3 2.07590 0.00008 0.00011 0.00145 0.00155 2.07746 R4 2.07590 0.00003 0.00011 0.00133 0.00144 2.07734 R5 2.57592 0.00071 -0.00079 -0.00596 -0.00675 2.56917 R6 2.65856 -0.00568 -0.00088 -0.02075 -0.02163 2.63693 R7 2.64844 0.00112 0.00054 0.00681 0.00734 2.65578 R8 2.63089 0.00163 0.00004 0.00446 0.00450 2.63539 R9 2.04988 0.00034 0.00054 0.00650 0.00703 2.05692 R10 2.65858 0.00159 -0.00007 0.00508 0.00503 2.66360 R11 2.05385 -0.00182 0.00020 -0.00388 -0.00368 2.05018 R12 2.66779 -0.00061 0.00023 0.00324 0.00348 2.67127 R13 2.61456 0.01316 -0.00167 0.01426 0.01259 2.62714 R14 2.62035 0.00004 -0.00033 -0.00359 -0.00392 2.61643 R15 2.05113 0.00024 0.00005 0.00123 0.00128 2.05242 R16 2.05256 -0.00054 0.00004 -0.00060 -0.00056 2.05201 R17 2.40472 0.01845 -0.00136 0.01606 0.01470 2.41942 R18 2.78533 0.00821 -0.00101 0.01636 0.01536 2.80069 R19 2.07404 -0.00006 0.00001 -0.00030 -0.00029 2.07375 R20 2.65892 0.00182 -0.00027 0.00308 0.00282 2.66174 R21 2.65954 -0.00064 -0.00007 -0.00076 -0.00083 2.65871 R22 2.62846 0.00076 -0.00001 0.00220 0.00219 2.63065 R23 2.05310 -0.00297 0.00031 -0.00575 -0.00544 2.04767 R24 2.64564 -0.00144 0.00010 -0.00248 -0.00238 2.64325 R25 2.05373 -0.00000 -0.00001 -0.00009 -0.00010 2.05363 R26 2.64151 -0.00272 0.00029 -0.00337 -0.00308 2.63843 R27 2.05350 0.00000 -0.00001 -0.00006 -0.00006 2.05344 R28 2.63209 0.00067 -0.00006 0.00082 0.00075 2.63285 R29 2.05354 -0.00002 -0.00001 -0.00014 -0.00015 2.05339 R30 2.05604 -0.00013 -0.00001 -0.00045 -0.00046 2.05558 A1 1.84420 0.00123 0.00053 0.01367 0.01419 1.85840 A2 1.95079 -0.00041 -0.00021 -0.00489 -0.00513 1.94566 A3 1.95062 -0.00035 -0.00021 -0.00458 -0.00482 1.94580 A4 1.90589 -0.00007 0.00014 0.00191 0.00203 1.90793 A5 1.90620 -0.00013 0.00014 0.00142 0.00154 1.90774 A6 1.90464 -0.00022 -0.00034 -0.00663 -0.00703 1.89761 A7 2.08052 -0.00595 -0.00344 -0.05798 -0.06141 2.01911 A8 2.19748 -0.00658 -0.00029 -0.01990 -0.02018 2.17730 A9 2.00593 0.00605 -0.00059 0.01014 0.00954 2.01548 A10 2.07963 0.00053 0.00087 0.00977 0.01064 2.09027 A11 2.10169 -0.00099 -0.00070 -0.01205 -0.01275 2.08894 A12 2.10916 -0.00041 0.00015 -0.00038 -0.00023 2.10892 A13 2.07233 0.00140 0.00055 0.01244 0.01298 2.08532 A14 2.11084 0.00219 0.00003 0.01071 0.01074 2.12158 A15 2.07579 -0.00106 0.00021 -0.00226 -0.00209 2.07370 A16 2.09508 -0.00111 -0.00029 -0.00767 -0.00801 2.08707 A17 2.05592 -0.00261 0.00067 -0.00508 -0.00449 2.05143 A18 2.17843 0.00426 -0.00252 -0.00340 -0.00604 2.17240 A19 2.04388 -0.00176 0.00171 0.00617 0.00772 2.05160 A20 2.12168 0.00022 -0.00079 -0.00555 -0.00631 2.11537 A21 2.06133 -0.00043 0.00031 0.00005 0.00035 2.06168 A22 2.10017 0.00022 0.00048 0.00550 0.00596 2.10613 A23 2.09547 0.00065 -0.00012 0.00185 0.00174 2.09721 A24 2.08071 -0.00158 -0.00055 -0.01528 -0.01584 2.06487 A25 2.10676 0.00092 0.00066 0.01332 0.01397 2.12073 A26 2.23786 0.01549 -0.00462 0.03341 0.02879 2.26665 A27 2.29320 0.01473 -0.00200 0.06159 0.05766 2.35085 A28 2.00299 -0.00609 0.00023 -0.02335 -0.02506 1.97793 A29 1.97327 -0.00817 0.00147 -0.02037 -0.02084 1.95244 A30 2.15510 0.00759 -0.00170 0.01938 0.01765 2.17275 A31 2.05553 -0.00465 0.00107 -0.01233 -0.01128 2.04425 A32 2.06893 -0.00299 0.00052 -0.00752 -0.00701 2.06192 A33 2.10203 0.00068 -0.00018 0.00253 0.00233 2.10436 A34 2.08918 0.00053 0.00014 0.00532 0.00542 2.09460 A35 2.09136 -0.00121 0.00002 -0.00732 -0.00734 2.08401 A36 2.10200 0.00064 -0.00009 0.00194 0.00185 2.10385 A37 2.08671 -0.00014 0.00002 -0.00031 -0.00030 2.08641 A38 2.09446 -0.00050 0.00007 -0.00160 -0.00154 2.09292 A39 2.08959 -0.00053 0.00006 -0.00278 -0.00273 2.08685 A40 2.09529 0.00043 -0.00006 0.00200 0.00193 2.09722 A41 2.09819 0.00009 0.00000 0.00087 0.00087 2.09906 A42 2.09118 0.00036 0.00003 0.00105 0.00108 2.09226 A43 2.09951 -0.00042 0.00002 -0.00144 -0.00141 2.09809 A44 2.09246 0.00006 -0.00006 0.00038 0.00033 2.09278 A45 2.11193 0.00183 -0.00036 0.00510 0.00474 2.11667 A46 2.08000 -0.00120 0.00014 -0.00466 -0.00452 2.07547 A47 2.09125 -0.00063 0.00023 -0.00043 -0.00021 2.09105 D1 -3.14154 0.00002 -0.00001 0.00142 0.00141 -3.14013 D2 -1.07033 0.00047 0.00037 0.00940 0.00974 -1.06059 D3 1.07016 -0.00038 -0.00039 -0.00614 -0.00650 1.06366 D4 -0.00858 0.00002 -0.00012 0.00258 0.00246 -0.00611 D5 -3.13146 0.00011 0.00023 0.00216 0.00239 -3.12907 D6 3.12894 -0.00002 -0.00026 -0.00266 -0.00296 3.12598 D7 -0.01351 -0.00014 -0.00025 0.00007 -0.00018 -0.01369 D8 -0.03208 -0.00006 -0.00064 -0.00224 -0.00291 -0.03499 D9 3.10866 -0.00018 -0.00063 0.00049 -0.00013 3.10853 D10 3.12557 -0.00005 -0.00030 -0.00239 -0.00271 3.12287 D11 0.00741 0.00001 0.00013 0.00273 0.00283 0.01024 D12 0.00133 0.00011 0.00004 -0.00244 -0.00242 -0.00109 D13 -3.11683 0.00017 0.00047 0.00269 0.00312 -3.11371 D14 0.02402 -0.00029 0.00044 0.00158 0.00205 0.02607 D15 3.10717 -0.00001 -0.00068 0.01691 0.01632 3.12349 D16 -3.11673 -0.00017 0.00043 -0.00109 -0.00068 -3.11742 D17 -0.03359 0.00011 -0.00069 0.01423 0.01359 -0.02000 D18 0.01434 0.00060 0.00035 0.00364 0.00399 0.01833 D19 3.04579 -0.00079 -0.00168 -0.02156 -0.02308 3.02271 D20 -3.06816 0.00031 0.00147 -0.01204 -0.01059 -3.07875 D21 -0.03671 -0.00107 -0.00057 -0.03724 -0.03766 -0.07437 D22 -0.04566 -0.00055 -0.00096 -0.00842 -0.00938 -0.05504 D23 3.09966 -0.00033 -0.00081 -0.00676 -0.00762 3.09204 D24 -3.08570 0.00033 0.00107 0.01536 0.01660 -3.06910 D25 0.05962 0.00055 0.00121 0.01702 0.01836 0.07798 D26 0.45502 0.00813 0.01104 0.21326 0.22432 0.67934 D27 -2.79603 0.00670 0.00899 0.18758 0.19655 -2.59948 D28 0.03816 0.00029 0.00077 0.00816 0.00897 0.04713 D29 -3.12722 0.00019 0.00033 0.00257 0.00284 -3.12438 D30 -3.10724 0.00006 0.00062 0.00646 0.00715 -3.10009 D31 0.01056 -0.00003 0.00017 0.00086 0.00103 0.01159 D32 0.49415 -0.00051 -0.00337 -0.24732 -0.25062 0.24353 D33 -2.83999 0.00151 -0.00569 -0.12701 -0.13277 -2.97275 D34 0.16788 0.00410 0.00513 0.11089 0.11612 0.28400 D35 -3.06661 0.00324 0.00337 0.10436 0.10780 -2.95881 D36 -2.78371 0.00198 0.00748 -0.00738 0.00003 -2.78368 D37 0.26498 0.00112 0.00572 -0.01391 -0.00829 0.25669 D38 3.07654 -0.00091 -0.00130 -0.01910 -0.02041 3.05613 D39 -0.02730 -0.00101 -0.00053 -0.03534 -0.03593 -0.06323 D40 0.02851 0.00003 0.00046 -0.01230 -0.01182 0.01670 D41 -3.07532 -0.00006 0.00123 -0.02854 -0.02734 -3.10266 D42 -3.09370 0.00017 0.00101 0.01453 0.01548 -3.07822 D43 0.05175 0.00022 0.00109 0.00899 0.01003 0.06178 D44 -0.04030 -0.00006 -0.00074 0.00982 0.00908 -0.03121 D45 3.10514 -0.00001 -0.00065 0.00428 0.00364 3.10878 D46 0.00167 -0.00001 0.00011 0.00690 0.00704 0.00870 D47 -3.13439 -0.00001 0.00019 0.00047 0.00069 -3.13370 D48 3.10546 0.00012 -0.00066 0.02344 0.02274 3.12819 D49 -0.03060 0.00013 -0.00058 0.01701 0.01639 -0.01421 D50 -0.02095 -0.00007 -0.00041 0.00110 0.00069 -0.02026 D51 3.13726 -0.00006 -0.00014 -0.00520 -0.00534 3.13192 D52 3.11509 -0.00007 -0.00049 0.00756 0.00706 3.12215 D53 -0.00989 -0.00006 -0.00022 0.00126 0.00103 -0.00886 D54 0.00935 0.00007 0.00014 -0.00355 -0.00341 0.00594 D55 -3.12275 0.00006 0.00033 -0.00252 -0.00221 -3.12496 D56 3.13430 0.00007 -0.00014 0.00277 0.00264 3.13693 D57 0.00220 0.00006 0.00005 0.00380 0.00384 0.00604 D58 0.02161 0.00006 0.00043 -0.00187 -0.00146 0.02015 D59 -3.12386 0.00000 0.00035 0.00370 0.00402 -3.11984 D60 -3.12944 0.00006 0.00025 -0.00290 -0.00267 -3.13211 D61 0.00828 0.00001 0.00016 0.00266 0.00281 0.01109 Item Value Threshold Converged? Maximum Force 0.018451 0.000450 NO RMS Force 0.003427 0.000300 NO Maximum Displacement 0.310694 0.001800 NO RMS Displacement 0.090604 0.001200 NO Predicted change in Energy=-4.444719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801497 -0.321766 0.461739 2 8 0 -0.438288 -0.037553 1.799905 3 6 0 0.890877 -0.106916 2.077173 4 6 0 1.880430 -0.437874 1.150672 5 6 0 3.217577 -0.459326 1.546219 6 6 0 3.598278 -0.183597 2.875047 7 6 0 2.570675 0.095131 3.804850 8 6 0 1.245051 0.160669 3.410609 9 1 0 0.453392 0.389968 4.117592 10 1 0 2.849446 0.262608 4.841110 11 7 0 4.891392 -0.318931 3.367250 12 6 0 6.013073 -0.046257 2.813484 13 6 0 6.424320 0.723147 1.615402 14 6 0 5.602069 1.644906 0.938478 15 6 0 6.104422 2.398648 -0.118594 16 6 0 7.431585 2.245696 -0.533013 17 6 0 8.263229 1.346266 0.136878 18 6 0 7.765026 0.604313 1.205722 19 1 0 8.419403 -0.081124 1.739769 20 1 0 9.300225 1.230480 -0.166361 21 1 0 7.814736 2.830754 -1.364682 22 1 0 5.457307 3.110310 -0.624330 23 1 0 4.574772 1.787242 1.252395 24 1 0 6.878095 -0.413594 3.380094 25 1 0 3.973708 -0.735109 0.818735 26 1 0 1.622530 -0.678285 0.120883 27 1 0 -1.887471 -0.222079 0.407734 28 1 0 -0.336119 0.384650 -0.240367 29 1 0 -0.515677 -1.343883 0.175366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415411 0.000000 3 C 2.349451 1.359547 0.000000 4 C 2.771433 2.440945 1.395404 0.000000 5 C 4.165090 3.688847 2.412392 1.394589 0.000000 6 C 5.020076 4.179847 2.823562 2.447269 1.409519 7 C 4.766732 3.618185 2.418142 2.793777 2.413984 8 C 3.621732 2.338224 1.405380 2.422659 2.784098 9 H 3.930213 2.519829 2.145133 3.394756 3.869622 10 H 5.731472 4.488677 3.407622 3.879304 3.393084 11 N 6.391478 5.562484 4.208725 3.740756 2.477402 12 C 7.214220 6.530503 5.175203 4.471806 3.096996 13 C 7.391563 6.907104 5.614377 4.712842 3.418513 14 C 6.715708 6.329189 5.153721 4.270082 3.237737 15 C 7.445076 7.240357 6.187107 5.243949 4.390158 16 C 8.681304 8.520014 7.424872 6.391531 5.422012 17 C 9.222642 8.966438 7.760674 6.704555 5.541210 18 C 8.648494 8.249813 6.965573 5.976425 4.682581 19 H 9.312157 8.858002 7.536127 6.575141 5.219147 20 H 10.239568 10.015625 8.805635 7.718247 6.541176 21 H 9.354874 9.292697 8.271403 7.226821 6.358604 22 H 7.220202 7.109430 6.204913 5.341750 4.740250 23 H 5.829007 5.362874 4.223645 3.495851 2.641094 24 H 8.215921 7.494522 6.135017 5.472437 4.094458 25 H 4.806337 4.573290 3.388530 2.140173 1.084907 26 H 2.473701 2.734342 2.165375 1.088473 2.150278 27 H 1.091876 2.017999 3.243379 3.846505 5.235833 28 H 1.099343 2.086003 2.667987 2.743106 4.066072 29 H 1.099283 2.086052 2.669336 2.741059 4.074170 6 7 8 9 10 6 C 0.000000 7 C 1.413574 0.000000 8 C 2.437832 1.384557 0.000000 9 H 3.429752 2.160468 1.085875 0.000000 10 H 2.150640 1.086093 2.151931 2.506147 0.000000 11 N 1.390224 2.397639 3.678002 4.556467 2.584569 12 C 2.419481 3.585095 4.809721 5.727219 3.770305 13 C 3.224190 4.476457 5.510352 6.482588 4.837046 14 C 3.333001 4.450533 5.224749 6.179847 4.971742 15 C 4.680879 5.760814 6.409158 7.342629 6.305252 16 C 5.675436 6.860790 7.627103 8.588773 7.335519 17 C 5.621371 6.886548 7.834397 8.817831 7.253493 18 C 4.557328 5.830611 6.896987 7.873050 6.123376 19 H 4.954049 6.205099 7.370312 8.326662 6.384425 20 H 6.615283 7.895973 8.878347 9.865352 8.223387 21 H 6.696278 7.855437 8.549475 9.497481 8.352326 22 H 5.152810 6.086180 6.536376 7.411157 6.691889 23 H 2.733266 3.659873 4.288435 5.210326 4.263817 24 H 3.326435 4.358106 5.662322 6.516627 4.338413 25 H 2.161835 3.402158 3.868565 4.953874 4.294054 26 H 3.425450 3.881850 3.415938 4.299038 4.967005 27 H 6.015194 5.613918 4.356197 4.429140 6.506007 28 H 5.050564 4.989695 3.984959 4.428901 5.998678 29 H 5.055608 4.976895 3.978774 4.414349 5.972775 11 12 13 14 15 11 N 0.000000 12 C 1.280303 0.000000 13 C 2.550445 1.482062 0.000000 14 C 3.203225 2.558242 1.408532 0.000000 15 C 4.583425 3.818768 2.432361 1.392080 0.000000 16 C 5.314315 4.297007 2.819295 2.423502 1.398749 17 C 4.957567 3.763847 2.440471 2.795268 2.415207 18 C 3.712460 2.465255 1.406930 2.415085 2.780478 19 H 3.892571 2.635242 2.154687 3.399796 3.868064 20 H 5.858745 4.616807 3.420950 3.881852 3.402948 21 H 6.391998 5.383332 3.905914 3.406858 2.159775 22 H 5.292699 4.700144 3.413218 2.147262 1.086733 23 H 3.001470 2.804894 2.164463 1.083579 2.143189 24 H 1.988999 1.097381 2.147610 3.439062 4.555007 25 H 2.740488 2.934715 2.960859 2.886238 3.903711 26 H 4.620983 5.189067 5.220611 4.680000 5.441711 27 H 7.397371 8.260578 8.452087 7.736959 8.427074 28 H 6.390368 7.058607 7.018689 6.183850 6.749191 29 H 6.362000 7.160173 7.383080 6.851424 7.610431 16 17 18 19 20 16 C 0.000000 17 C 1.396196 0.000000 18 C 2.414234 1.393244 0.000000 19 H 3.399326 2.151997 1.087768 0.000000 20 H 2.157989 1.086610 2.152100 2.475780 0.000000 21 H 1.086633 2.158596 3.400955 4.299102 2.490689 22 H 2.157236 3.400660 3.867128 4.954617 4.302501 23 H 3.399889 3.878602 3.402825 4.302268 4.965155 24 H 4.763463 3.941339 2.559428 2.275265 4.598590 25 H 4.761233 4.816331 4.039543 4.586961 5.762442 26 H 6.536234 6.942474 6.368060 7.012479 7.916621 27 H 9.686058 10.274716 9.720618 10.393548 11.296196 28 H 7.992895 8.661167 8.232131 8.988718 9.673677 29 H 8.749049 9.181916 8.568965 9.158470 10.153623 21 22 23 24 25 21 H 0.000000 22 H 2.486714 0.000000 23 H 4.293644 2.459974 0.000000 24 H 5.823744 5.520140 3.830937 0.000000 25 H 5.677693 4.367007 2.628991 3.885794 0.000000 26 H 7.270741 5.441903 4.009348 6.189788 2.453214 27 H 10.324441 8.131158 6.819927 9.257794 5.897927 28 H 8.583936 6.414081 5.320945 8.111093 4.577135 29 H 9.444317 7.493723 6.072612 8.111941 4.575927 26 27 28 29 26 H 0.000000 27 H 3.551129 0.000000 28 H 2.257575 1.787414 0.000000 29 H 2.240072 1.787249 1.786869 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 4.525703 -1.908428 -0.462840 2 8 0 4.340654 -0.694819 0.241644 3 6 0 3.123956 -0.106703 0.092867 4 6 0 2.087391 -0.611362 -0.693266 5 6 0 0.872622 0.070804 -0.755440 6 6 0 0.671004 1.282797 -0.064669 7 6 0 1.755987 1.798879 0.680088 8 6 0 2.950385 1.105982 0.781607 9 1 0 3.781533 1.490207 1.365292 10 1 0 1.626432 2.755556 1.177665 11 7 0 -0.460559 2.080739 -0.189481 12 6 0 -1.691556 1.747365 -0.302101 13 6 0 -2.455000 0.493816 -0.096487 14 6 0 -1.977063 -0.623402 0.615805 15 6 0 -2.800984 -1.721541 0.846311 16 6 0 -4.114330 -1.738173 0.365328 17 6 0 -4.607303 -0.632585 -0.330385 18 6 0 -3.787931 0.473372 -0.546296 19 1 0 -4.179459 1.342254 -1.070689 20 1 0 -5.630838 -0.628019 -0.695180 21 1 0 -4.749225 -2.602344 0.541076 22 1 0 -2.417324 -2.571553 1.404230 23 1 0 -0.966782 -0.624746 1.007563 24 1 0 -2.348799 2.589863 -0.552050 25 1 0 0.082214 -0.325064 -1.384380 26 1 0 2.213692 -1.533031 -1.258376 27 1 0 5.539596 -2.245563 -0.237993 28 1 0 3.807390 -2.675194 -0.139344 29 1 0 4.422964 -1.763920 -1.547730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1782941 0.2539174 0.2207645 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 968.9244000925 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= 4.30D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.006051 0.002162 0.004172 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.260627766 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.004668172 -0.000192040 -0.002754904 2 8 -0.002722046 -0.000882711 -0.004933888 3 6 0.001681245 0.001565522 0.008668012 4 6 0.001636115 -0.000336414 -0.003453656 5 6 0.002178708 -0.001392619 0.003041053 6 6 -0.007383310 0.002511015 -0.006886672 7 6 0.002421750 0.000658151 -0.000628003 8 6 0.000937697 -0.000350722 -0.001375992 9 1 0.000424332 0.000079481 0.000097251 10 1 -0.000209335 0.000159849 -0.000144268 11 7 0.004829352 -0.005391498 0.002198638 12 6 0.001519662 0.001029841 0.002827298 13 6 -0.001890734 0.002033917 -0.001135929 14 6 0.000317625 0.000530292 0.000489340 15 6 0.000529574 -0.000364493 -0.000678913 16 6 -0.000288804 -0.000393860 0.000736065 17 6 -0.000414863 0.000138314 -0.000489307 18 6 -0.000650133 -0.000734947 0.000393531 19 1 0.000123695 -0.000019802 -0.000063607 20 1 0.000003494 -0.000126686 -0.000023920 21 1 0.000098019 0.000056591 0.000094003 22 1 -0.000048002 0.000065630 0.000069398 23 1 -0.000177882 -0.000541270 0.000258944 24 1 0.000366052 0.000756469 -0.000525654 25 1 0.000809645 0.000147758 0.000021425 26 1 0.002443159 0.000574952 0.003234713 27 1 0.000088950 0.000075256 0.000326645 28 1 -0.000973602 -0.000102841 0.000381542 29 1 -0.000982189 0.000446867 0.000256855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008668012 RMS 0.002127777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017913108 RMS 0.002266923 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.30D-03 DEPred=-4.44D-03 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 1.4270D+00 1.3920D+00 Trust test= 7.43D-01 RLast= 4.64D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01319 0.01458 0.01833 0.02046 Eigenvalues --- 0.02083 0.02092 0.02117 0.02124 0.02135 Eigenvalues --- 0.02142 0.02147 0.02149 0.02155 0.02161 Eigenvalues --- 0.02167 0.02173 0.02182 0.02187 0.02195 Eigenvalues --- 0.02212 0.02280 0.02492 0.10085 0.10588 Eigenvalues --- 0.10629 0.15769 0.15984 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16083 0.16150 0.21424 Eigenvalues --- 0.21998 0.22003 0.22333 0.22968 0.23460 Eigenvalues --- 0.23855 0.24159 0.24747 0.25252 0.33690 Eigenvalues --- 0.33848 0.34051 0.34216 0.34691 0.35077 Eigenvalues --- 0.35193 0.35194 0.35210 0.35288 0.35419 Eigenvalues --- 0.35534 0.35821 0.36089 0.36906 0.41780 Eigenvalues --- 0.41959 0.42177 0.42674 0.43647 0.45271 Eigenvalues --- 0.45554 0.45671 0.45856 0.46097 0.46703 Eigenvalues --- 0.47236 0.47306 0.47801 0.59446 0.74488 Eigenvalues --- 2.40024 RFO step: Lambda=-2.72117163D-03 EMin= 1.09496785D-02 Quartic linear search produced a step of -0.10119. Iteration 1 RMS(Cart)= 0.13250050 RMS(Int)= 0.00344213 Iteration 2 RMS(Cart)= 0.00685481 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00002273 RMS(Int)= 0.00003909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67474 0.00332 -0.00019 0.00769 0.00750 2.68224 R2 2.06335 -0.00010 -0.00001 -0.00030 -0.00031 2.06304 R3 2.07746 -0.00072 -0.00016 -0.00138 -0.00154 2.07592 R4 2.07734 -0.00074 -0.00015 -0.00146 -0.00161 2.07574 R5 2.56917 0.01039 0.00068 0.01320 0.01388 2.58305 R6 2.63693 0.00520 0.00219 0.00157 0.00376 2.64069 R7 2.65578 -0.00032 -0.00074 0.00307 0.00232 2.65810 R8 2.63539 0.00153 -0.00046 0.00381 0.00336 2.63875 R9 2.05692 -0.00377 -0.00071 -0.00645 -0.00716 2.04975 R10 2.66360 -0.00407 -0.00051 -0.00784 -0.00834 2.65526 R11 2.05018 0.00051 0.00037 0.00069 0.00107 2.05124 R12 2.67127 -0.00214 -0.00035 -0.00496 -0.00532 2.66595 R13 2.62714 0.00577 -0.00127 0.01350 0.01222 2.63937 R14 2.61643 0.00041 0.00040 -0.00038 0.00001 2.61645 R15 2.05242 -0.00017 -0.00013 0.00003 -0.00010 2.05232 R16 2.05201 -0.00023 0.00006 -0.00121 -0.00115 2.05085 R17 2.41942 -0.00077 -0.00149 0.00171 0.00023 2.41965 R18 2.80069 -0.00005 -0.00155 0.00159 0.00004 2.80073 R19 2.07375 -0.00024 0.00003 -0.00043 -0.00040 2.07335 R20 2.66174 -0.00067 -0.00029 -0.00155 -0.00183 2.65991 R21 2.65871 -0.00076 0.00008 -0.00285 -0.00276 2.65596 R22 2.63065 0.00003 -0.00022 0.00038 0.00016 2.63081 R23 2.04767 0.00017 0.00055 -0.00091 -0.00036 2.04730 R24 2.64325 -0.00041 0.00024 -0.00139 -0.00115 2.64210 R25 2.05363 0.00004 0.00001 0.00002 0.00003 2.05366 R26 2.63843 -0.00047 0.00031 -0.00174 -0.00143 2.63699 R27 2.05344 -0.00001 0.00001 -0.00004 -0.00004 2.05340 R28 2.63285 -0.00019 -0.00008 -0.00022 -0.00030 2.63255 R29 2.05339 0.00002 0.00001 0.00000 0.00002 2.05341 R30 2.05558 0.00006 0.00005 -0.00005 -0.00001 2.05557 A1 1.85840 -0.00104 -0.00144 -0.00175 -0.00318 1.85521 A2 1.94566 0.00055 0.00052 0.00147 0.00198 1.94764 A3 1.94580 0.00057 0.00049 0.00168 0.00216 1.94796 A4 1.90793 -0.00034 -0.00021 -0.00230 -0.00250 1.90542 A5 1.90774 -0.00037 -0.00016 -0.00271 -0.00287 1.90488 A6 1.89761 0.00057 0.00071 0.00330 0.00400 1.90162 A7 2.01911 0.01791 0.00621 0.03707 0.04329 2.06239 A8 2.17730 0.00464 0.00204 -0.00248 -0.00044 2.17685 A9 2.01548 -0.00084 -0.00097 0.00916 0.00819 2.02367 A10 2.09027 -0.00379 -0.00108 -0.00659 -0.00767 2.08260 A11 2.08894 0.00114 0.00129 0.00037 0.00166 2.09061 A12 2.10892 0.00108 0.00002 0.00437 0.00439 2.11331 A13 2.08532 -0.00222 -0.00131 -0.00473 -0.00605 2.07927 A14 2.12158 -0.00029 -0.00109 0.00124 0.00013 2.12170 A15 2.07370 0.00077 0.00021 0.00519 0.00536 2.07906 A16 2.08707 -0.00047 0.00081 -0.00573 -0.00496 2.08211 A17 2.05143 0.00085 0.00045 0.00281 0.00327 2.05470 A18 2.17240 0.00002 0.00061 -0.00880 -0.00819 2.16420 A19 2.05160 -0.00085 -0.00078 0.00638 0.00560 2.05720 A20 2.11537 0.00070 0.00064 -0.00319 -0.00255 2.11281 A21 2.06168 -0.00015 -0.00004 0.00158 0.00154 2.06322 A22 2.10613 -0.00055 -0.00060 0.00159 0.00098 2.10711 A23 2.09721 0.00140 -0.00018 0.00552 0.00535 2.10256 A24 2.06487 -0.00032 0.00160 -0.00505 -0.00345 2.06142 A25 2.12073 -0.00107 -0.00141 -0.00042 -0.00183 2.11889 A26 2.26665 -0.00736 -0.00291 -0.04131 -0.04422 2.22243 A27 2.35085 -0.00509 -0.00583 -0.01984 -0.02588 2.32497 A28 1.97793 0.00348 0.00254 0.01857 0.02091 1.99884 A29 1.95244 0.00161 0.00211 0.00494 0.00685 1.95928 A30 2.17275 0.00001 -0.00179 -0.00242 -0.00427 2.16847 A31 2.04425 -0.00060 0.00114 0.00135 0.00243 2.04668 A32 2.06192 0.00063 0.00071 0.00262 0.00330 2.06523 A33 2.10436 -0.00030 -0.00024 -0.00147 -0.00171 2.10264 A34 2.09460 -0.00040 -0.00055 -0.00165 -0.00223 2.09237 A35 2.08401 0.00070 0.00074 0.00343 0.00413 2.08815 A36 2.10385 -0.00022 -0.00019 -0.00041 -0.00060 2.10326 A37 2.08641 0.00004 0.00003 0.00027 0.00030 2.08671 A38 2.09292 0.00017 0.00016 0.00014 0.00030 2.09322 A39 2.08685 0.00027 0.00028 0.00075 0.00101 2.08787 A40 2.09722 -0.00006 -0.00020 0.00038 0.00018 2.09740 A41 2.09906 -0.00021 -0.00009 -0.00107 -0.00116 2.09790 A42 2.09226 -0.00005 -0.00011 0.00030 0.00019 2.09244 A43 2.09809 0.00010 0.00014 -0.00024 -0.00009 2.09800 A44 2.09278 -0.00005 -0.00003 -0.00006 -0.00009 2.09269 A45 2.11667 -0.00034 -0.00048 -0.00156 -0.00203 2.11463 A46 2.07547 0.00030 0.00046 0.00071 0.00116 2.07663 A47 2.09105 0.00004 0.00002 0.00086 0.00088 2.09192 D1 -3.14013 0.00004 -0.00014 0.00269 0.00255 -3.13759 D2 -1.06059 -0.00071 -0.00099 -0.00035 -0.00134 -1.06193 D3 1.06366 0.00081 0.00066 0.00611 0.00677 1.07043 D4 -0.00611 0.00008 -0.00025 0.00511 0.00488 -0.00124 D5 -3.12907 -0.00001 -0.00024 -0.00074 -0.00100 -3.13007 D6 3.12598 0.00007 0.00030 0.00092 0.00124 3.12722 D7 -0.01369 -0.00003 0.00002 -0.00125 -0.00122 -0.01491 D8 -0.03499 0.00021 0.00029 0.00716 0.00746 -0.02753 D9 3.10853 0.00010 0.00001 0.00499 0.00500 3.11352 D10 3.12287 0.00010 0.00027 0.00166 0.00194 3.12481 D11 0.01024 0.00000 -0.00029 -0.00039 -0.00067 0.00958 D12 -0.00109 -0.00009 0.00024 -0.00391 -0.00367 -0.00475 D13 -3.11371 -0.00018 -0.00032 -0.00596 -0.00628 -3.11999 D14 0.02607 -0.00016 -0.00021 -0.00723 -0.00745 0.01862 D15 3.12349 0.00007 -0.00165 0.01124 0.00961 3.13310 D16 -3.11742 -0.00005 0.00007 -0.00508 -0.00503 -3.12245 D17 -0.02000 0.00017 -0.00137 0.01339 0.01203 -0.00797 D18 0.01833 0.00009 -0.00040 0.00411 0.00370 0.02203 D19 3.02271 0.00028 0.00234 0.00801 0.01030 3.03301 D20 -3.07875 -0.00017 0.00107 -0.01476 -0.01365 -3.09240 D21 -0.07437 0.00002 0.00381 -0.01087 -0.00705 -0.08142 D22 -0.05504 0.00001 0.00095 -0.00066 0.00031 -0.05473 D23 3.09204 0.00014 0.00077 0.00434 0.00513 3.09717 D24 -3.06910 -0.00023 -0.00168 -0.00307 -0.00478 -3.07388 D25 0.07798 -0.00009 -0.00186 0.00192 0.00004 0.07802 D26 0.67934 0.00253 -0.02270 0.18763 0.16493 0.84427 D27 -2.59948 0.00284 -0.01989 0.19126 0.17137 -2.42811 D28 0.04713 -0.00003 -0.00091 0.00062 -0.00029 0.04684 D29 -3.12438 0.00008 -0.00029 0.00267 0.00239 -3.12199 D30 -3.10009 -0.00017 -0.00072 -0.00449 -0.00523 -3.10531 D31 0.01159 -0.00006 -0.00010 -0.00245 -0.00255 0.00904 D32 0.24353 -0.00015 0.02536 -0.11143 -0.08620 0.15733 D33 -2.97275 0.00002 0.01344 -0.04090 -0.02733 -3.00008 D34 0.28400 0.00044 -0.01175 0.07724 0.06544 0.34944 D35 -2.95881 0.00089 -0.01091 0.09571 0.08472 -2.87408 D36 -2.78368 0.00022 -0.00000 0.00701 0.00708 -2.77660 D37 0.25669 0.00066 0.00084 0.02548 0.02637 0.28306 D38 3.05613 0.00037 0.00207 0.01063 0.01266 3.06879 D39 -0.06323 0.00014 0.00364 -0.00555 -0.00191 -0.06513 D40 0.01670 -0.00002 0.00120 -0.00795 -0.00676 0.00994 D41 -3.10266 -0.00025 0.00277 -0.02412 -0.02133 -3.12399 D42 -3.07822 -0.00037 -0.00157 -0.00990 -0.01149 -3.08971 D43 0.06178 -0.00024 -0.00102 -0.00785 -0.00889 0.05289 D44 -0.03121 0.00001 -0.00092 0.00707 0.00616 -0.02505 D45 3.10878 0.00014 -0.00037 0.00911 0.00876 3.11755 D46 0.00870 -0.00004 -0.00071 0.00154 0.00081 0.00952 D47 -3.13370 0.00001 -0.00007 0.00024 0.00016 -3.13354 D48 3.12819 0.00016 -0.00230 0.01755 0.01527 -3.13973 D49 -0.01421 0.00022 -0.00166 0.01626 0.01461 0.00040 D50 -0.02026 0.00013 -0.00007 0.00603 0.00596 -0.01430 D51 3.13192 0.00007 0.00054 0.00026 0.00080 3.13272 D52 3.12215 0.00007 -0.00071 0.00733 0.00662 3.12877 D53 -0.00886 0.00001 -0.00010 0.00156 0.00145 -0.00740 D54 0.00594 -0.00014 0.00035 -0.00693 -0.00658 -0.00064 D55 -3.12496 -0.00013 0.00022 -0.00678 -0.00656 -3.13152 D56 3.13693 -0.00007 -0.00027 -0.00114 -0.00140 3.13553 D57 0.00604 -0.00007 -0.00039 -0.00099 -0.00138 0.00465 D58 0.02015 0.00006 0.00015 0.00030 0.00044 0.02059 D59 -3.11984 -0.00007 -0.00041 -0.00176 -0.00218 -3.12201 D60 -3.13211 0.00006 0.00027 0.00016 0.00042 -3.13168 D61 0.01109 -0.00007 -0.00028 -0.00191 -0.00220 0.00889 Item Value Threshold Converged? Maximum Force 0.017913 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.438236 0.001800 NO RMS Displacement 0.131986 0.001200 NO Predicted change in Energy=-1.528241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757556 -0.270102 0.388970 2 8 0 -0.346785 0.076601 1.702629 3 6 0 0.975268 -0.059179 2.022215 4 6 0 1.962674 -0.518896 1.146773 5 6 0 3.288298 -0.600892 1.577865 6 6 0 3.658815 -0.251458 2.887419 7 6 0 2.638862 0.162614 3.769739 8 6 0 1.328282 0.283701 3.339925 9 1 0 0.542392 0.618993 4.009070 10 1 0 2.910091 0.394157 4.795560 11 7 0 4.941447 -0.430741 3.410357 12 6 0 6.053659 -0.096834 2.870938 13 6 0 6.400497 0.703828 1.672934 14 6 0 5.532459 1.625275 1.057564 15 6 0 5.969156 2.399655 -0.013771 16 6 0 7.272529 2.265649 -0.501676 17 6 0 8.145610 1.360207 0.102597 18 6 0 7.714654 0.597833 1.185997 19 1 0 8.401178 -0.094528 1.668230 20 1 0 9.163496 1.255201 -0.262944 21 1 0 7.605084 2.866940 -1.343452 22 1 0 5.288792 3.111878 -0.472976 23 1 0 4.519043 1.739351 1.423215 24 1 0 6.943583 -0.460263 3.399835 25 1 0 4.045309 -0.967013 0.891472 26 1 0 1.717878 -0.815649 0.132598 27 1 0 -1.832737 -0.085869 0.345565 28 1 0 -0.254884 0.347295 -0.367937 29 1 0 -0.564530 -1.329256 0.171051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419379 0.000000 3 C 2.390534 1.366892 0.000000 4 C 2.834751 2.448917 1.397394 0.000000 5 C 4.229873 3.699783 2.416818 1.396368 0.000000 6 C 5.074143 4.190009 2.826124 2.445050 1.405104 7 C 4.811704 3.632413 2.422928 2.793141 2.410191 8 C 3.655893 2.351484 1.406608 2.420027 2.780112 9 H 3.947845 2.530710 2.143570 3.391864 3.865085 10 H 5.771560 4.502699 3.411817 3.878777 3.389207 11 N 6.452381 5.580244 4.218480 3.742282 2.473839 12 C 7.251402 6.508510 5.148961 4.459489 3.094080 13 C 7.337222 6.776437 5.489743 4.633160 3.375961 14 C 6.603314 6.113919 4.953375 4.165188 3.203558 15 C 7.248341 6.945050 5.927058 5.090845 4.327075 16 C 8.467913 8.228295 7.171496 6.218171 5.330633 17 C 9.055732 8.736619 7.557340 6.545994 5.442040 18 C 8.553765 8.094775 6.822774 5.859514 4.602513 19 H 9.249311 8.749705 7.434427 6.473511 5.138688 20 H 10.058768 9.782537 8.602129 7.548945 6.430522 21 H 9.098135 8.960849 7.990265 7.035759 6.260558 22 H 6.981337 6.760613 5.906612 5.183548 4.689625 23 H 5.740214 5.149669 4.018937 3.422152 2.648657 24 H 8.270974 7.504545 6.138363 5.467101 4.086620 25 H 4.879110 4.586676 3.395276 2.145544 1.085471 26 H 2.547768 2.742981 2.166650 1.084684 2.145026 27 H 1.091714 2.018929 3.270590 3.903151 5.292335 28 H 1.098529 2.090207 2.718698 2.821736 4.152029 29 H 1.098434 2.090354 2.722293 2.827627 4.165804 6 7 8 9 10 6 C 0.000000 7 C 1.410762 0.000000 8 C 2.433627 1.384565 0.000000 9 H 3.424599 2.158876 1.085265 0.000000 10 H 2.149048 1.086041 2.152485 2.505018 0.000000 11 N 1.396693 2.404813 3.683795 4.562026 2.593386 12 C 2.399887 3.540620 4.763815 5.672902 3.718502 13 C 3.147120 4.340437 5.355625 6.307307 4.693572 14 C 3.221962 4.227076 4.968308 5.884281 4.729172 15 C 4.558835 5.514541 6.104281 6.985970 6.042314 16 C 5.557043 6.643690 7.349836 8.267591 7.112950 17 C 5.521234 6.723573 7.623327 8.580143 7.097028 18 C 4.479504 5.712162 6.747134 7.707887 6.012840 19 H 4.899088 6.138954 7.277601 8.230989 6.338064 20 H 6.518921 7.747718 8.678425 9.642526 8.089186 21 H 6.572497 7.623743 8.246537 9.142449 8.114498 22 H 5.026043 5.806971 6.182430 6.987956 6.387620 23 H 2.616717 3.395196 3.996705 4.873972 3.971270 24 H 3.331047 4.365253 5.664687 6.520062 4.352832 25 H 2.155273 3.396848 3.865416 4.950280 4.287588 26 H 3.416810 3.877371 3.412815 4.297326 4.962683 27 H 6.053560 5.637545 4.369762 4.422595 6.521296 28 H 5.125708 5.052547 4.032208 4.457316 6.056481 29 H 5.135849 5.043605 4.028167 4.444248 6.035663 11 12 13 14 15 11 N 0.000000 12 C 1.280422 0.000000 13 C 2.536673 1.482082 0.000000 14 C 3.179957 2.554531 1.407564 0.000000 15 C 4.559822 3.815906 2.430403 1.392167 0.000000 16 C 5.292303 4.294356 2.815788 2.422634 1.398138 17 C 4.941197 3.763368 2.437665 2.794778 2.414736 18 C 3.700867 2.465865 1.405472 2.415390 2.780785 19 H 3.888160 2.637681 2.154094 3.400028 3.868438 20 H 5.844762 4.617392 3.418451 3.881383 3.402304 21 H 6.369330 5.380702 3.902393 3.406228 2.159321 22 H 5.267929 4.697085 3.411675 2.147537 1.086750 23 H 2.972618 2.796877 2.162068 1.083386 2.145637 24 H 2.002381 1.097169 2.152263 3.439037 4.558656 25 H 2.726800 2.951096 2.991538 2.993185 3.981847 26 H 4.613378 5.178243 5.158330 4.622196 5.332257 27 H 7.443216 8.280874 8.376853 7.594805 8.196126 28 H 6.471685 7.105299 6.970392 6.095787 6.563253 29 H 6.451064 7.253184 7.409500 6.832894 7.525157 16 17 18 19 20 16 C 0.000000 17 C 1.395437 0.000000 18 C 2.413571 1.393087 0.000000 19 H 3.398938 2.152388 1.087763 0.000000 20 H 2.157256 1.086618 2.151908 2.476354 0.000000 21 H 1.086614 2.157191 3.399848 4.298173 2.488745 22 H 2.156882 3.400154 3.867482 4.955073 4.301708 23 H 3.400571 3.878114 3.401656 4.300479 4.964724 24 H 4.770807 3.953575 2.572002 2.292772 4.613760 25 H 4.775554 4.780245 3.999947 4.509787 5.697960 26 H 6.383639 6.786088 6.250512 6.895265 7.738353 27 H 9.442104 10.085514 9.608665 10.319038 11.094409 28 H 7.769164 8.474414 8.123485 8.903291 9.462621 29 H 8.648434 9.116164 8.560881 9.173333 10.074834 21 22 23 24 25 21 H 0.000000 22 H 2.486550 0.000000 23 H 4.295294 2.464119 0.000000 24 H 5.831521 5.522426 3.824098 0.000000 25 H 5.689119 4.477200 2.798496 3.866352 0.000000 26 H 7.099252 5.342622 4.005027 6.173260 2.452700 27 H 10.032164 7.849317 6.696108 9.300136 5.968740 28 H 8.311397 6.195667 5.285491 8.164936 4.669602 29 H 9.308296 7.375624 6.068524 8.219000 4.679834 26 27 28 29 26 H 0.000000 27 H 3.631088 0.000000 28 H 2.344092 1.785031 0.000000 29 H 2.339799 1.784605 1.788076 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 4.502479 -1.891068 -0.493475 2 8 0 4.232708 -0.731380 0.279172 3 6 0 3.032232 -0.102408 0.101273 4 6 0 2.041240 -0.516781 -0.792560 5 6 0 0.843022 0.195075 -0.878456 6 6 0 0.610950 1.341222 -0.099477 7 6 0 1.643953 1.770959 0.759872 8 6 0 2.819676 1.049637 0.879834 9 1 0 3.610610 1.365255 1.552597 10 1 0 1.489327 2.679633 1.334231 11 7 0 -0.511497 2.161717 -0.232331 12 6 0 -1.737592 1.797103 -0.289159 13 6 0 -2.421540 0.499958 -0.074225 14 6 0 -1.868481 -0.577909 0.642410 15 6 0 -2.614538 -1.730917 0.870662 16 6 0 -3.919912 -1.840019 0.381900 17 6 0 -4.482866 -0.776826 -0.325169 18 6 0 -3.743028 0.384121 -0.538556 19 1 0 -4.188708 1.219574 -1.073921 20 1 0 -5.499888 -0.847834 -0.701150 21 1 0 -4.494403 -2.745738 0.556153 22 1 0 -2.175457 -2.551183 1.432264 23 1 0 -0.857653 -0.509052 1.026089 24 1 0 -2.441310 2.602388 -0.534262 25 1 0 0.083802 -0.131562 -1.582118 26 1 0 2.185696 -1.385836 -1.425344 27 1 0 5.496256 -2.232270 -0.197116 28 1 0 3.773152 -2.688090 -0.294467 29 1 0 4.503817 -1.669141 -1.569256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1221009 0.2658552 0.2298960 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 973.4921229947 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-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999941 -0.007504 -0.000619 -0.007853 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.262320593 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.001010293 -0.000023198 0.000503592 2 8 -0.001313338 -0.000016800 -0.000590778 3 6 -0.000114431 0.000700709 0.002081703 4 6 0.001278395 -0.000025691 -0.000102256 5 6 0.001435474 -0.001705927 0.001029184 6 6 -0.006478899 0.001506570 -0.003076024 7 6 0.002391648 0.000188011 -0.000478065 8 6 -0.002802381 -0.000409876 -0.002599661 9 1 0.000150595 0.000215563 0.000617426 10 1 -0.000604443 0.000157399 0.000010480 11 7 0.005920464 -0.002105107 0.001646938 12 6 -0.000552922 -0.002120920 -0.000731810 13 6 -0.001011472 0.002125991 -0.000362772 14 6 0.000142413 0.000702665 -0.000053317 15 6 -0.000031416 -0.000132988 -0.000351558 16 6 -0.000114769 -0.000295826 0.000125885 17 6 0.000353227 0.000022365 -0.000433950 18 6 -0.000115584 -0.000406156 0.000568549 19 1 0.000230163 0.000081941 -0.000000139 20 1 0.000024775 -0.000079720 -0.000017456 21 1 0.000057132 0.000118125 0.000057437 22 1 -0.000037753 0.000026226 0.000087128 23 1 0.000444755 0.000467477 0.000233213 24 1 -0.000855215 0.000751740 0.000750012 25 1 0.000217883 -0.000099367 -0.000157311 26 1 0.000292998 0.000061655 0.000298670 27 1 0.000097241 0.000237955 0.000726723 28 1 -0.000042371 0.000056030 0.000090363 29 1 0.000027539 0.000001153 0.000127797 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478899 RMS 0.001309939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004768817 RMS 0.000818669 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 Update second derivatives using D2CorX and points 5 6 DE= -1.69D-03 DEPred=-1.53D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.3411D+00 8.7803D-01 Trust test= 1.11D+00 RLast= 2.93D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00907 0.01308 0.01458 0.01825 0.02042 Eigenvalues --- 0.02076 0.02097 0.02116 0.02123 0.02133 Eigenvalues --- 0.02141 0.02148 0.02149 0.02154 0.02161 Eigenvalues --- 0.02167 0.02173 0.02181 0.02187 0.02195 Eigenvalues --- 0.02212 0.02280 0.02520 0.10016 0.10127 Eigenvalues --- 0.10609 0.15683 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16070 0.16112 0.16184 0.21395 Eigenvalues --- 0.21996 0.22004 0.22700 0.22919 0.23484 Eigenvalues --- 0.24060 0.24353 0.25141 0.25363 0.33711 Eigenvalues --- 0.33954 0.34051 0.34392 0.34691 0.35077 Eigenvalues --- 0.35193 0.35194 0.35210 0.35292 0.35419 Eigenvalues --- 0.35529 0.35834 0.35952 0.37409 0.41776 Eigenvalues --- 0.41853 0.42181 0.42464 0.43462 0.45230 Eigenvalues --- 0.45587 0.45672 0.45866 0.46068 0.46700 Eigenvalues --- 0.46877 0.47297 0.47665 0.61435 0.74383 Eigenvalues --- 2.43073 RFO step: Lambda=-6.25733851D-04 EMin= 9.07480679D-03 Quartic linear search produced a step of 0.28596. Iteration 1 RMS(Cart)= 0.09486940 RMS(Int)= 0.00202400 Iteration 2 RMS(Cart)= 0.00461536 RMS(Int)= 0.00002958 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00002935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68224 -0.00172 0.00214 -0.00505 -0.00290 2.67933 R2 2.06304 -0.00008 -0.00009 -0.00031 -0.00040 2.06264 R3 2.07592 -0.00005 -0.00044 0.00009 -0.00035 2.07557 R4 2.07574 -0.00002 -0.00046 0.00018 -0.00028 2.07546 R5 2.58305 0.00004 0.00397 -0.00167 0.00230 2.58535 R6 2.64069 0.00195 0.00108 0.00221 0.00328 2.64397 R7 2.65810 -0.00257 0.00066 -0.00522 -0.00457 2.65353 R8 2.63875 0.00003 0.00096 0.00040 0.00137 2.64012 R9 2.04975 -0.00036 -0.00205 0.00003 -0.00201 2.04774 R10 2.65526 -0.00172 -0.00239 -0.00524 -0.00762 2.64765 R11 2.05124 0.00028 0.00030 0.00143 0.00174 2.05298 R12 2.66595 -0.00046 -0.00152 -0.00122 -0.00273 2.66322 R13 2.63937 0.00477 0.00350 0.01130 0.01479 2.65416 R14 2.61645 0.00101 0.00000 0.00207 0.00207 2.61852 R15 2.05232 -0.00011 -0.00003 -0.00019 -0.00022 2.05210 R16 2.05085 0.00034 -0.00033 0.00107 0.00074 2.05160 R17 2.41965 -0.00089 0.00006 -0.00254 -0.00247 2.41718 R18 2.80073 0.00152 0.00001 0.00370 0.00372 2.80444 R19 2.07335 -0.00058 -0.00011 -0.00209 -0.00221 2.07114 R20 2.65991 0.00031 -0.00052 0.00031 -0.00020 2.65971 R21 2.65596 0.00028 -0.00079 0.00020 -0.00058 2.65538 R22 2.63081 0.00009 0.00005 0.00021 0.00026 2.63108 R23 2.04730 -0.00029 -0.00010 -0.00079 -0.00090 2.04640 R24 2.64210 0.00007 -0.00033 0.00030 -0.00004 2.64206 R25 2.05366 0.00000 0.00001 -0.00004 -0.00003 2.05363 R26 2.63699 -0.00005 -0.00041 0.00010 -0.00033 2.63667 R27 2.05340 0.00004 -0.00001 0.00012 0.00011 2.05351 R28 2.63255 0.00021 -0.00008 0.00059 0.00051 2.63306 R29 2.05341 0.00004 0.00000 0.00012 0.00012 2.05353 R30 2.05557 0.00009 -0.00000 0.00027 0.00027 2.05585 A1 1.85521 -0.00119 -0.00091 -0.00787 -0.00879 1.84643 A2 1.94764 0.00014 0.00057 0.00053 0.00109 1.94873 A3 1.94796 0.00005 0.00062 -0.00008 0.00053 1.94849 A4 1.90542 0.00035 -0.00072 0.00248 0.00176 1.90719 A5 1.90488 0.00041 -0.00082 0.00300 0.00218 1.90705 A6 1.90162 0.00023 0.00114 0.00190 0.00304 1.90465 A7 2.06239 -0.00025 0.01238 -0.01266 -0.00028 2.06211 A8 2.17685 0.00110 -0.00013 -0.00010 -0.00022 2.17663 A9 2.02367 -0.00103 0.00234 -0.00265 -0.00030 2.02337 A10 2.08260 -0.00007 -0.00219 0.00275 0.00055 2.08314 A11 2.09061 0.00062 0.00048 0.00163 0.00212 2.09273 A12 2.11331 -0.00009 0.00125 -0.00059 0.00066 2.11397 A13 2.07927 -0.00054 -0.00173 -0.00105 -0.00278 2.07648 A14 2.12170 -0.00114 0.00004 -0.00615 -0.00617 2.11554 A15 2.07906 0.00060 0.00153 0.00566 0.00710 2.08615 A16 2.08211 0.00054 -0.00142 0.00089 -0.00063 2.08149 A17 2.05470 0.00080 0.00094 0.00650 0.00745 2.06215 A18 2.16420 -0.00102 -0.00234 -0.01580 -0.01817 2.14603 A19 2.05720 0.00020 0.00160 0.00973 0.01132 2.06852 A20 2.11281 0.00039 -0.00073 -0.00105 -0.00178 2.11104 A21 2.06322 0.00044 0.00044 0.00516 0.00560 2.06881 A22 2.10711 -0.00082 0.00028 -0.00410 -0.00382 2.10328 A23 2.10256 -0.00061 0.00153 -0.00339 -0.00188 2.10068 A24 2.06142 0.00090 -0.00099 0.00445 0.00347 2.06489 A25 2.11889 -0.00028 -0.00052 -0.00099 -0.00151 2.11738 A26 2.22243 0.00042 -0.01265 -0.01911 -0.03175 2.19068 A27 2.32497 0.00176 -0.00740 -0.00101 -0.00853 2.31645 A28 1.99884 -0.00158 0.00598 -0.00508 0.00078 1.99962 A29 1.95928 -0.00020 0.00196 0.00585 0.00769 1.96697 A30 2.16847 0.00184 -0.00122 0.00244 0.00112 2.16960 A31 2.04668 -0.00169 0.00069 -0.00278 -0.00218 2.04450 A32 2.06523 -0.00015 0.00094 0.00142 0.00233 2.06756 A33 2.10264 -0.00006 -0.00049 -0.00135 -0.00183 2.10081 A34 2.09237 0.00012 -0.00064 0.00064 -0.00003 2.09233 A35 2.08815 -0.00006 0.00118 0.00074 0.00189 2.09004 A36 2.10326 0.00007 -0.00017 0.00015 -0.00002 2.10324 A37 2.08671 -0.00011 0.00009 -0.00056 -0.00048 2.08623 A38 2.09322 0.00004 0.00008 0.00042 0.00050 2.09371 A39 2.08787 0.00016 0.00029 0.00107 0.00135 2.08922 A40 2.09740 -0.00008 0.00005 -0.00042 -0.00037 2.09704 A41 2.09790 -0.00008 -0.00033 -0.00067 -0.00099 2.09691 A42 2.09244 -0.00020 0.00005 -0.00099 -0.00094 2.09151 A43 2.09800 0.00015 -0.00003 0.00074 0.00071 2.09872 A44 2.09269 0.00005 -0.00003 0.00025 0.00022 2.09291 A45 2.11463 0.00018 -0.00058 -0.00035 -0.00091 2.11373 A46 2.07663 0.00010 0.00033 0.00142 0.00173 2.07836 A47 2.09192 -0.00028 0.00025 -0.00107 -0.00084 2.09109 D1 -3.13759 -0.00001 0.00073 -0.00153 -0.00080 -3.13839 D2 -1.06193 -0.00025 -0.00038 -0.00306 -0.00345 -1.06538 D3 1.07043 0.00020 0.00194 -0.00029 0.00165 1.07208 D4 -0.00124 -0.00002 0.00139 0.00111 0.00251 0.00127 D5 -3.13007 0.00003 -0.00029 0.00001 -0.00029 -3.13036 D6 3.12722 0.00009 0.00035 0.00464 0.00501 3.13223 D7 -0.01491 0.00002 -0.00035 0.00402 0.00368 -0.01124 D8 -0.02753 0.00003 0.00213 0.00574 0.00789 -0.01964 D9 3.11352 -0.00004 0.00143 0.00511 0.00655 3.12008 D10 3.12481 -0.00002 0.00056 -0.00007 0.00051 3.12532 D11 0.00958 -0.00003 -0.00019 -0.00276 -0.00295 0.00663 D12 -0.00475 0.00002 -0.00105 -0.00109 -0.00212 -0.00688 D13 -3.11999 0.00001 -0.00179 -0.00377 -0.00558 -3.12557 D14 0.01862 -0.00013 -0.00213 -0.00562 -0.00776 0.01086 D15 3.13310 -0.00006 0.00275 0.01159 0.01437 -3.13572 D16 -3.12245 -0.00006 -0.00144 -0.00501 -0.00646 -3.12890 D17 -0.00797 0.00001 0.00344 0.01220 0.01567 0.00771 D18 0.02203 0.00018 0.00106 0.00074 0.00179 0.02382 D19 3.03301 -0.00004 0.00294 0.00549 0.00836 3.04137 D20 -3.09240 0.00010 -0.00390 -0.01656 -0.02040 -3.11280 D21 -0.08142 -0.00012 -0.00202 -0.01182 -0.01383 -0.09525 D22 -0.05473 -0.00014 0.00009 0.00399 0.00409 -0.05064 D23 3.09717 -0.00011 0.00147 0.00286 0.00435 3.10152 D24 -3.07388 0.00016 -0.00137 0.00149 0.00007 -3.07381 D25 0.07802 0.00019 0.00001 0.00036 0.00033 0.07835 D26 0.84427 0.00255 0.04716 0.09369 0.14088 0.98515 D27 -2.42811 0.00238 0.04900 0.09822 0.14720 -2.28091 D28 0.04684 0.00001 -0.00008 -0.00404 -0.00413 0.04271 D29 -3.12199 0.00005 0.00068 -0.00118 -0.00050 -3.12249 D30 -3.10531 -0.00002 -0.00149 -0.00283 -0.00434 -3.10966 D31 0.00904 0.00002 -0.00073 0.00002 -0.00071 0.00833 D32 0.15733 0.00242 -0.02465 -0.03242 -0.05711 0.10022 D33 -3.00008 0.00107 -0.00782 -0.05363 -0.06141 -3.06149 D34 0.34944 0.00024 0.01871 -0.00404 0.01467 0.36411 D35 -2.87408 0.00014 0.02423 0.01191 0.03611 -2.83797 D36 -2.77660 0.00157 0.00203 0.01689 0.01895 -2.75764 D37 0.28306 0.00148 0.00754 0.03284 0.04039 0.32345 D38 3.06879 0.00011 0.00362 0.01878 0.02242 3.09121 D39 -0.06513 0.00027 -0.00054 0.01421 0.01369 -0.05145 D40 0.00994 0.00026 -0.00193 0.00286 0.00091 0.01085 D41 -3.12399 0.00043 -0.00610 -0.00172 -0.00782 -3.13180 D42 -3.08971 -0.00029 -0.00329 -0.01801 -0.02129 -3.11100 D43 0.05289 -0.00015 -0.00254 -0.01472 -0.01726 0.03562 D44 -0.02505 -0.00028 0.00176 -0.00296 -0.00119 -0.02624 D45 3.11755 -0.00013 0.00251 0.00032 0.00283 3.12038 D46 0.00952 -0.00010 0.00023 -0.00184 -0.00160 0.00792 D47 -3.13354 0.00002 0.00005 0.00058 0.00062 -3.13292 D48 -3.13973 -0.00026 0.00437 0.00273 0.00711 -3.13261 D49 0.00040 -0.00014 0.00418 0.00514 0.00933 0.00974 D50 -0.01430 -0.00006 0.00171 0.00082 0.00253 -0.01177 D51 3.13272 0.00009 0.00023 0.00369 0.00391 3.13663 D52 3.12877 -0.00019 0.00189 -0.00160 0.00030 3.12907 D53 -0.00740 -0.00004 0.00042 0.00126 0.00168 -0.00572 D54 -0.00064 0.00005 -0.00188 -0.00090 -0.00279 -0.00343 D55 -3.13152 0.00006 -0.00188 -0.00100 -0.00288 -3.13440 D56 3.13553 -0.00010 -0.00040 -0.00377 -0.00417 3.13136 D57 0.00465 -0.00009 -0.00040 -0.00387 -0.00426 0.00039 D58 0.02059 0.00012 0.00013 0.00200 0.00212 0.02271 D59 -3.12201 -0.00002 -0.00062 -0.00131 -0.00193 -3.12395 D60 -3.13168 0.00011 0.00012 0.00210 0.00222 -3.12947 D61 0.00889 -0.00003 -0.00063 -0.00121 -0.00184 0.00706 Item Value Threshold Converged? Maximum Force 0.004769 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.351096 0.001800 NO RMS Displacement 0.093965 0.001200 NO Predicted change in Energy=-3.859558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704598 -0.231715 0.356426 2 8 0 -0.283517 0.169392 1.649515 3 6 0 1.028233 -0.020059 1.988846 4 6 0 1.995124 -0.583295 1.148936 5 6 0 3.311772 -0.719672 1.595816 6 6 0 3.687410 -0.313180 2.882933 7 6 0 2.692338 0.212899 3.731017 8 6 0 1.391300 0.380744 3.284718 9 1 0 0.624179 0.801739 3.927322 10 1 0 2.968827 0.494680 4.742640 11 7 0 4.968705 -0.538982 3.412060 12 6 0 6.068845 -0.155264 2.884247 13 6 0 6.378659 0.687178 1.702424 14 6 0 5.479251 1.600872 1.121765 15 6 0 5.876553 2.394431 0.048951 16 6 0 7.169687 2.288174 -0.471859 17 6 0 8.072666 1.389717 0.097498 18 6 0 7.681775 0.608055 1.182691 19 1 0 8.391261 -0.080419 1.636757 20 1 0 9.082039 1.304731 -0.295976 21 1 0 7.472203 2.907090 -1.312266 22 1 0 5.173549 3.101189 -0.383802 23 1 0 4.472068 1.687306 1.510100 24 1 0 6.969038 -0.496168 3.408320 25 1 0 4.058793 -1.152805 0.936576 26 1 0 1.741983 -0.920651 0.150769 27 1 0 -1.767295 0.011243 0.301405 28 1 0 -0.167020 0.312396 -0.431805 29 1 0 -0.571265 -1.311132 0.203737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417842 0.000000 3 C 2.390041 1.368109 0.000000 4 C 2.835521 2.451391 1.399129 0.000000 5 C 4.231480 3.703974 2.420431 1.397091 0.000000 6 C 5.067505 4.185983 2.820733 2.437937 1.401075 7 C 4.808817 3.631838 2.420470 2.790550 2.410907 8 C 3.652778 2.350227 1.404188 2.419821 2.784155 9 H 3.947781 2.532228 2.143899 3.393706 3.869596 10 H 5.767199 4.500108 3.407968 3.876188 3.390393 11 N 6.451177 5.585176 4.221628 3.737095 2.465120 12 C 7.230163 6.479387 5.121308 4.448564 3.095167 13 C 7.268329 6.682476 5.404561 4.597372 3.375853 14 C 6.494930 5.961304 4.815684 4.112234 3.210547 15 C 7.092442 6.742334 5.753187 5.014211 4.320710 16 C 8.309047 8.033661 7.007172 6.135830 5.310924 17 C 8.929528 8.586253 7.428911 6.475710 5.418541 18 C 8.468718 7.991008 6.731570 5.810202 4.585897 19 H 9.186773 8.678383 7.371688 6.434393 5.119719 20 H 9.927969 9.632630 8.475806 7.475078 6.401021 21 H 8.916093 8.741758 7.809628 6.945409 6.238552 22 H 6.797705 6.519921 5.705724 5.101675 4.688718 23 H 5.640166 4.993904 3.873537 3.379544 2.673420 24 H 8.262487 7.492390 6.126562 5.463719 4.087875 25 H 4.886193 4.594795 3.402159 2.151318 1.086389 26 H 2.550036 2.745374 2.167724 1.083617 2.143080 27 H 1.091503 2.010972 3.265488 3.902253 5.292132 28 H 1.098342 2.089478 2.720056 2.824158 4.156730 29 H 1.098286 2.089264 2.722476 2.830106 4.167216 6 7 8 9 10 6 C 0.000000 7 C 1.409317 0.000000 8 C 2.432094 1.385660 0.000000 9 H 3.423036 2.159293 1.085658 0.000000 10 H 2.151165 1.085923 2.151072 2.501280 0.000000 11 N 1.404521 2.418452 3.695935 4.575799 2.615036 12 C 2.386665 3.500481 4.725157 5.625677 3.672351 13 C 3.104374 4.234276 5.241307 6.170683 4.572408 14 C 3.158481 4.062210 4.783139 5.664053 4.542755 15 C 4.489427 5.334409 5.885798 6.720555 5.839062 16 C 5.490712 6.482097 7.151217 8.025332 6.932159 17 C 5.467082 6.598128 7.471081 8.396025 6.958995 18 C 4.437842 5.616457 6.636283 7.574970 5.907450 19 H 4.871688 6.078625 7.206101 8.145701 6.275351 20 H 6.467235 7.631321 8.533615 9.467030 7.963366 21 H 6.503421 7.452548 8.030695 8.875879 7.922247 22 H 4.953592 5.606278 5.929946 6.676078 6.159147 23 H 2.549961 3.205275 3.787809 4.629626 3.759176 24 H 3.328453 4.347077 5.647602 6.497012 4.331729 25 H 2.152023 3.397242 3.870538 4.955944 4.288165 26 H 3.408581 3.873794 3.411486 4.298658 4.959192 27 H 6.043454 5.629496 4.360436 4.414896 6.510694 28 H 5.122056 5.051229 4.030580 4.457291 6.053235 29 H 5.129358 5.041376 4.025735 4.445042 6.032815 11 12 13 14 15 11 N 0.000000 12 C 1.279114 0.000000 13 C 2.532645 1.484048 0.000000 14 C 3.175702 2.556947 1.407457 0.000000 15 C 4.554076 3.817962 2.429156 1.392306 0.000000 16 C 5.284123 4.294844 2.813613 2.422724 1.398116 17 C 4.933638 3.764072 2.437009 2.796339 2.415517 18 C 3.694120 2.465662 1.405167 2.416714 2.781247 19 H 3.882765 2.637318 2.155014 3.401728 3.869079 20 H 5.836808 4.617873 3.418076 3.883010 3.403170 21 H 6.360989 5.381278 3.900283 3.406254 2.159127 22 H 5.263209 4.699594 3.410583 2.147355 1.086736 23 H 2.969926 2.798758 2.161559 1.082910 2.146523 24 H 2.000795 1.096000 2.158457 3.441711 4.564477 25 H 2.707904 2.971333 3.058404 3.103986 4.083505 26 H 4.603632 5.174887 5.146990 4.611733 5.300453 27 H 7.439934 8.252508 8.293148 7.464070 8.010726 28 H 6.471153 7.078200 6.895020 5.996176 6.410208 29 H 6.448319 7.253429 7.385170 6.777262 7.438381 16 17 18 19 20 16 C 0.000000 17 C 1.395264 0.000000 18 C 2.413000 1.393355 0.000000 19 H 3.398343 2.152237 1.087907 0.000000 20 H 2.157588 1.086682 2.152338 2.476141 0.000000 21 H 1.086673 2.156481 3.399161 4.297280 2.488368 22 H 2.157154 3.400833 3.867921 4.955699 4.302472 23 H 3.400934 3.879216 3.402087 4.301275 4.965895 24 H 4.780022 3.966876 2.584710 2.309546 4.629236 25 H 4.847853 4.824899 4.035740 4.517803 5.726401 26 H 6.335944 6.739302 6.219561 6.864914 7.682990 27 H 9.254836 9.938139 9.508825 10.246356 10.942487 28 H 7.598195 8.326657 8.018578 8.813479 9.303132 29 H 8.563513 9.056678 8.529613 9.159425 10.013927 21 22 23 24 25 21 H 0.000000 22 H 2.486671 0.000000 23 H 4.295862 2.465360 0.000000 24 H 5.841171 5.526748 3.821735 0.000000 25 H 5.761198 4.591573 2.926766 3.874303 0.000000 26 H 7.044679 5.313813 4.012802 6.173648 2.457437 27 H 9.816220 7.628406 6.572653 9.286221 5.975094 28 H 8.115748 6.025059 5.213684 8.143934 4.677261 29 H 9.208096 7.267507 6.011024 8.233450 4.690369 26 27 28 29 26 H 0.000000 27 H 3.634026 0.000000 28 H 2.346079 1.785825 0.000000 29 H 2.346571 1.785693 1.789740 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 4.463935 -1.854267 -0.529917 2 8 0 4.156211 -0.758007 0.314947 3 6 0 2.971789 -0.102682 0.116413 4 6 0 2.031699 -0.435736 -0.864844 5 6 0 0.846845 0.296804 -0.971479 6 6 0 0.581208 1.376010 -0.118389 7 6 0 1.557330 1.724751 0.836462 8 6 0 2.720723 0.983920 0.969647 9 1 0 3.468510 1.236769 1.714989 10 1 0 1.374402 2.583516 1.475437 11 7 0 -0.539578 2.209386 -0.266723 12 6 0 -1.757963 1.820274 -0.282947 13 6 0 -2.396301 0.499802 -0.056506 14 6 0 -1.793045 -0.563928 0.640270 15 6 0 -2.490827 -1.749142 0.856793 16 6 0 -3.795266 -1.902468 0.377567 17 6 0 -4.406683 -0.854003 -0.310659 18 6 0 -3.715794 0.339108 -0.512149 19 1 0 -4.198810 1.162212 -1.034392 20 1 0 -5.422626 -0.961172 -0.681135 21 1 0 -4.332884 -2.831718 0.545850 22 1 0 -2.014820 -2.558769 1.403527 23 1 0 -0.780241 -0.461470 1.009628 24 1 0 -2.486771 2.612791 -0.487816 25 1 0 0.118665 0.029431 -1.732076 26 1 0 2.205236 -1.256074 -1.551253 27 1 0 5.436183 -2.222097 -0.197030 28 1 0 3.721190 -2.658107 -0.437578 29 1 0 4.533421 -1.547601 -1.582229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0922037 0.2743165 0.2367927 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 977.1857898560 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= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999935 -0.010174 0.000080 -0.005073 Ang= -1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.262750384 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.000024499 0.000300324 0.000923698 2 8 0.000135761 0.000087683 0.000205243 3 6 0.000099615 -0.000098067 -0.000183105 4 6 0.000671818 -0.000053854 0.000588895 5 6 -0.000218599 -0.000810709 -0.000306603 6 6 -0.003222055 -0.000552729 -0.000552501 7 6 0.002431883 -0.000337957 -0.000012523 8 6 -0.001812412 -0.000175365 -0.001495290 9 1 0.000265682 0.000076699 0.000316834 10 1 -0.000251308 0.000092461 0.000064583 11 7 0.002281488 0.001284458 0.001771528 12 6 -0.000156111 -0.000612935 -0.000633672 13 6 -0.000736155 0.000970876 0.000265140 14 6 0.000348863 0.000121135 -0.000402812 15 6 0.000160207 0.000184473 -0.000043003 16 6 -0.000116868 -0.000022528 -0.000061557 17 6 0.000323257 0.000053599 -0.000024252 18 6 0.000108850 -0.000248317 0.000305081 19 1 0.000036256 0.000097103 0.000030154 20 1 -0.000020971 0.000011420 0.000027214 21 1 -0.000049140 0.000008181 -0.000051751 22 1 -0.000001968 -0.000015409 0.000010632 23 1 0.000544508 0.000942767 0.000275827 24 1 -0.000028401 -0.000689748 -0.000281657 25 1 -0.000565532 -0.000402987 0.000187429 26 1 -0.000219124 -0.000052025 -0.000399506 27 1 -0.000157665 -0.000074641 -0.000300877 28 1 0.000038673 -0.000032648 -0.000116620 29 1 0.000084952 -0.000051259 -0.000106529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222055 RMS 0.000688281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004767405 RMS 0.000915568 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 5 6 7 DE= -4.30D-04 DEPred=-3.86D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.3411D+00 7.2022D-01 Trust test= 1.11D+00 RLast= 2.40D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00744 0.01309 0.01459 0.01822 0.02055 Eigenvalues --- 0.02070 0.02099 0.02123 0.02129 0.02141 Eigenvalues --- 0.02147 0.02148 0.02151 0.02161 0.02167 Eigenvalues --- 0.02172 0.02177 0.02184 0.02187 0.02206 Eigenvalues --- 0.02223 0.02280 0.02753 0.09911 0.10078 Eigenvalues --- 0.10658 0.15575 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16038 0.16092 0.16124 0.16332 0.21595 Eigenvalues --- 0.21987 0.22009 0.22333 0.22915 0.23488 Eigenvalues --- 0.23802 0.24242 0.25112 0.25477 0.33724 Eigenvalues --- 0.33939 0.34051 0.34336 0.34696 0.35078 Eigenvalues --- 0.35193 0.35194 0.35210 0.35297 0.35420 Eigenvalues --- 0.35529 0.35836 0.36004 0.37465 0.41164 Eigenvalues --- 0.41776 0.42096 0.42194 0.43092 0.45068 Eigenvalues --- 0.45665 0.45726 0.45824 0.45955 0.46708 Eigenvalues --- 0.47286 0.47393 0.47827 0.62298 0.74234 Eigenvalues --- 2.51500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.63488791D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27264 -0.27264 Iteration 1 RMS(Cart)= 0.02759749 RMS(Int)= 0.00022799 Iteration 2 RMS(Cart)= 0.00044110 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67933 -0.00040 -0.00079 -0.00026 -0.00106 2.67828 R2 2.06264 0.00015 -0.00011 0.00049 0.00038 2.06302 R3 2.07557 0.00009 -0.00010 0.00021 0.00012 2.07568 R4 2.07546 0.00007 -0.00008 0.00017 0.00009 2.07555 R5 2.58535 -0.00024 0.00063 -0.00011 0.00052 2.58587 R6 2.64397 0.00004 0.00089 -0.00013 0.00076 2.64473 R7 2.65353 -0.00078 -0.00125 -0.00066 -0.00191 2.65162 R8 2.64012 -0.00016 0.00037 -0.00041 -0.00004 2.64008 R9 2.04774 0.00044 -0.00055 0.00124 0.00069 2.04843 R10 2.64765 0.00070 -0.00208 0.00103 -0.00104 2.64661 R11 2.05298 -0.00034 0.00047 -0.00044 0.00003 2.05301 R12 2.66322 -0.00116 -0.00074 -0.00307 -0.00382 2.65941 R13 2.65416 0.00257 0.00403 0.00279 0.00682 2.66098 R14 2.61852 0.00115 0.00056 0.00233 0.00289 2.62140 R15 2.05210 0.00002 -0.00006 0.00008 0.00002 2.05212 R16 2.05160 0.00003 0.00020 -0.00009 0.00011 2.05171 R17 2.41718 0.00084 -0.00067 -0.00078 -0.00146 2.41572 R18 2.80444 0.00106 0.00101 -0.00023 0.00078 2.80523 R19 2.07114 0.00006 -0.00060 0.00045 -0.00015 2.07099 R20 2.65971 0.00036 -0.00005 0.00003 -0.00002 2.65969 R21 2.65538 0.00031 -0.00016 0.00034 0.00019 2.65557 R22 2.63108 0.00020 0.00007 0.00026 0.00033 2.63141 R23 2.04640 -0.00033 -0.00025 -0.00008 -0.00032 2.04608 R24 2.64206 -0.00013 -0.00001 -0.00016 -0.00018 2.64188 R25 2.05363 -0.00001 -0.00001 -0.00006 -0.00006 2.05357 R26 2.63667 -0.00002 -0.00009 0.00040 0.00030 2.63697 R27 2.05351 0.00003 0.00003 0.00007 0.00010 2.05362 R28 2.63306 0.00012 0.00014 0.00008 0.00022 2.63328 R29 2.05353 -0.00003 0.00003 -0.00011 -0.00007 2.05346 R30 2.05585 -0.00003 0.00007 -0.00010 -0.00003 2.05582 A1 1.84643 0.00050 -0.00240 0.00448 0.00209 1.84851 A2 1.94873 -0.00001 0.00030 -0.00033 -0.00004 1.94870 A3 1.94849 -0.00002 0.00014 -0.00032 -0.00018 1.94830 A4 1.90719 -0.00016 0.00048 -0.00103 -0.00055 1.90663 A5 1.90705 -0.00012 0.00059 -0.00078 -0.00018 1.90687 A6 1.90465 -0.00018 0.00083 -0.00188 -0.00106 1.90360 A7 2.06211 -0.00024 -0.00008 0.00092 0.00084 2.06295 A8 2.17663 0.00071 -0.00006 0.00150 0.00144 2.17808 A9 2.02337 -0.00065 -0.00008 -0.00159 -0.00167 2.02170 A10 2.08314 -0.00006 0.00015 0.00009 0.00023 2.08338 A11 2.09273 0.00004 0.00058 -0.00048 0.00010 2.09282 A12 2.11397 -0.00016 0.00018 -0.00073 -0.00055 2.11343 A13 2.07648 0.00012 -0.00076 0.00121 0.00045 2.07693 A14 2.11554 -0.00002 -0.00168 -0.00056 -0.00225 2.11328 A15 2.08615 -0.00030 0.00193 -0.00036 0.00155 2.08770 A16 2.08149 0.00032 -0.00017 0.00091 0.00071 2.08220 A17 2.06215 -0.00001 0.00203 0.00221 0.00425 2.06640 A18 2.14603 0.00046 -0.00495 -0.00424 -0.00920 2.13683 A19 2.06852 -0.00049 0.00309 0.00235 0.00543 2.07395 A20 2.11104 -0.00008 -0.00048 -0.00227 -0.00275 2.10828 A21 2.06881 0.00032 0.00153 0.00266 0.00419 2.07300 A22 2.10328 -0.00024 -0.00104 -0.00039 -0.00143 2.10185 A23 2.10068 0.00013 -0.00051 0.00109 0.00058 2.10126 A24 2.06489 0.00037 0.00095 0.00215 0.00310 2.06799 A25 2.11738 -0.00049 -0.00041 -0.00323 -0.00364 2.11374 A26 2.19068 0.00477 -0.00866 0.00015 -0.00850 2.18217 A27 2.31645 0.00400 -0.00232 0.00273 0.00026 2.31671 A28 1.99962 -0.00214 0.00021 -0.00117 -0.00109 1.99853 A29 1.96697 -0.00186 0.00210 -0.00105 0.00091 1.96788 A30 2.16960 0.00256 0.00031 0.00321 0.00348 2.17308 A31 2.04450 -0.00205 -0.00059 -0.00337 -0.00400 2.04050 A32 2.06756 -0.00053 0.00064 0.00021 0.00084 2.06839 A33 2.10081 0.00011 -0.00050 -0.00041 -0.00091 2.09990 A34 2.09233 0.00032 -0.00001 0.00111 0.00108 2.09341 A35 2.09004 -0.00043 0.00052 -0.00069 -0.00019 2.08985 A36 2.10324 0.00018 -0.00000 0.00032 0.00032 2.10356 A37 2.08623 -0.00010 -0.00013 -0.00023 -0.00037 2.08587 A38 2.09371 -0.00008 0.00014 -0.00009 0.00005 2.09376 A39 2.08922 -0.00007 0.00037 0.00005 0.00041 2.08964 A40 2.09704 -0.00002 -0.00010 -0.00038 -0.00048 2.09656 A41 2.09691 0.00009 -0.00027 0.00032 0.00005 2.09696 A42 2.09151 -0.00007 -0.00026 -0.00025 -0.00051 2.09100 A43 2.09872 0.00004 0.00019 0.00022 0.00042 2.09913 A44 2.09291 0.00003 0.00006 0.00004 0.00010 2.09301 A45 2.11373 0.00038 -0.00025 0.00007 -0.00017 2.11355 A46 2.07836 -0.00015 0.00047 0.00016 0.00063 2.07899 A47 2.09109 -0.00022 -0.00023 -0.00022 -0.00045 2.09064 D1 -3.13839 -0.00002 -0.00022 -0.00212 -0.00233 -3.14072 D2 -1.06538 0.00009 -0.00094 -0.00081 -0.00175 -1.06713 D3 1.07208 -0.00017 0.00045 -0.00373 -0.00328 1.06880 D4 0.00127 -0.00005 0.00068 -0.00013 0.00055 0.00182 D5 -3.13036 0.00004 -0.00008 -0.00059 -0.00067 -3.13103 D6 3.13223 0.00002 0.00137 -0.00046 0.00091 3.13314 D7 -0.01124 -0.00003 0.00100 0.00119 0.00219 -0.00905 D8 -0.01964 -0.00008 0.00215 0.00000 0.00216 -0.01748 D9 3.12008 -0.00013 0.00179 0.00165 0.00344 3.12351 D10 3.12532 -0.00001 0.00014 0.00017 0.00031 3.12563 D11 0.00663 0.00000 -0.00080 -0.00056 -0.00137 0.00526 D12 -0.00688 0.00007 -0.00058 -0.00027 -0.00084 -0.00772 D13 -3.12557 0.00008 -0.00152 -0.00100 -0.00252 -3.12809 D14 0.01086 -0.00006 -0.00212 0.00148 -0.00064 0.01021 D15 -3.13572 -0.00030 0.00392 -0.00067 0.00324 -3.13248 D16 -3.12890 -0.00001 -0.00176 -0.00013 -0.00189 -3.13080 D17 0.00771 -0.00025 0.00427 -0.00228 0.00199 0.00970 D18 0.02382 0.00022 0.00049 -0.00254 -0.00206 0.02176 D19 3.04137 -0.00024 0.00228 0.00070 0.00295 3.04432 D20 -3.11280 0.00046 -0.00556 -0.00039 -0.00593 -3.11873 D21 -0.09525 -0.00001 -0.00377 0.00285 -0.00093 -0.09618 D22 -0.05064 -0.00022 0.00112 0.00233 0.00346 -0.04718 D23 3.10152 -0.00015 0.00119 0.00177 0.00297 3.10449 D24 -3.07381 0.00015 0.00002 -0.00028 -0.00030 -3.07411 D25 0.07835 0.00022 0.00009 -0.00085 -0.00079 0.07756 D26 0.98515 0.00241 0.03841 0.00918 0.04760 1.03275 D27 -2.28091 0.00198 0.04013 0.01242 0.05254 -2.22837 D28 0.04271 0.00010 -0.00113 -0.00096 -0.00209 0.04062 D29 -3.12249 0.00009 -0.00014 -0.00013 -0.00027 -3.12276 D30 -3.10966 0.00003 -0.00118 -0.00036 -0.00156 -3.11121 D31 0.00833 0.00003 -0.00019 0.00046 0.00026 0.00859 D32 0.10022 0.00378 -0.01557 -0.00519 -0.02075 0.07948 D33 -3.06149 0.00347 -0.01674 0.02988 0.01313 -3.04836 D34 0.36411 0.00095 0.00400 0.00365 0.00766 0.37177 D35 -2.83797 0.00052 0.00984 0.00453 0.01437 -2.82361 D36 -2.75764 0.00127 0.00517 -0.03092 -0.02575 -2.78340 D37 0.32345 0.00083 0.01101 -0.03004 -0.01904 0.30441 D38 3.09121 -0.00024 0.00611 0.00099 0.00712 3.09833 D39 -0.05145 0.00021 0.00373 0.01075 0.01450 -0.03695 D40 0.01085 0.00025 0.00025 0.00022 0.00046 0.01131 D41 -3.13180 0.00069 -0.00213 0.00997 0.00784 -3.12396 D42 -3.11100 0.00003 -0.00580 -0.00130 -0.00708 -3.11809 D43 0.03562 0.00008 -0.00471 -0.00320 -0.00790 0.02773 D44 -0.02624 -0.00027 -0.00033 -0.00035 -0.00068 -0.02692 D45 3.12038 -0.00021 0.00077 -0.00226 -0.00149 3.11889 D46 0.00792 -0.00004 -0.00044 0.00156 0.00113 0.00905 D47 -3.13292 0.00005 0.00017 0.00169 0.00186 -3.13106 D48 -3.13261 -0.00049 0.00194 -0.00818 -0.00623 -3.13885 D49 0.00974 -0.00040 0.00254 -0.00805 -0.00550 0.00423 D50 -0.01177 -0.00016 0.00069 -0.00320 -0.00251 -0.01428 D51 3.13663 -0.00000 0.00107 -0.00130 -0.00024 3.13639 D52 3.12907 -0.00025 0.00008 -0.00333 -0.00325 3.12582 D53 -0.00572 -0.00009 0.00046 -0.00143 -0.00097 -0.00670 D54 -0.00343 0.00015 -0.00076 0.00305 0.00228 -0.00114 D55 -3.13440 0.00015 -0.00079 0.00219 0.00140 -3.13300 D56 3.13136 -0.00001 -0.00114 0.00114 0.00001 3.13137 D57 0.00039 -0.00001 -0.00116 0.00029 -0.00088 -0.00048 D58 0.02271 0.00007 0.00058 -0.00129 -0.00071 0.02201 D59 -3.12395 0.00002 -0.00053 0.00063 0.00011 -3.12383 D60 -3.12947 0.00008 0.00060 -0.00043 0.00017 -3.12929 D61 0.00706 0.00002 -0.00050 0.00149 0.00100 0.00805 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.114907 0.001800 NO RMS Displacement 0.027585 0.001200 NO Predicted change in Energy=-8.241297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696536 -0.225719 0.351799 2 8 0 -0.266782 0.193643 1.635598 3 6 0 1.041997 -0.011547 1.978329 4 6 0 2.000269 -0.607683 1.150665 5 6 0 3.313914 -0.757921 1.601852 6 6 0 3.692278 -0.331473 2.881091 7 6 0 2.709595 0.230626 3.717072 8 6 0 1.410562 0.410312 3.264837 9 1 0 0.652712 0.859356 3.899506 10 1 0 2.988394 0.531226 4.722640 11 7 0 4.975877 -0.571186 3.408105 12 6 0 6.070704 -0.168594 2.885196 13 6 0 6.370992 0.687854 1.710482 14 6 0 5.466652 1.601890 1.138100 15 6 0 5.857966 2.400248 0.066420 16 6 0 7.148342 2.297447 -0.461625 17 6 0 8.056639 1.399714 0.100766 18 6 0 7.672161 0.613297 1.184964 19 1 0 8.385696 -0.074479 1.633675 20 1 0 9.064371 1.318330 -0.297538 21 1 0 7.445286 2.920274 -1.301201 22 1 0 5.152214 3.108577 -0.359146 23 1 0 4.463327 1.690209 1.535420 24 1 0 6.974714 -0.529628 3.388642 25 1 0 4.055920 -1.213611 0.952196 26 1 0 1.742086 -0.958904 0.158191 27 1 0 -1.755758 0.031722 0.291860 28 1 0 -0.151817 0.294264 -0.447819 29 1 0 -0.579212 -1.309749 0.219683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417283 0.000000 3 C 2.390390 1.368382 0.000000 4 C 2.838457 2.452917 1.399533 0.000000 5 C 4.234333 3.705131 2.420830 1.397070 0.000000 6 C 5.066576 4.183439 2.818036 2.435891 1.400525 7 C 4.809890 3.632179 2.421313 2.791479 2.411759 8 C 3.651053 2.348371 1.403177 2.419461 2.784427 9 H 3.947668 2.532572 2.144979 3.394737 3.869986 10 H 5.766795 4.498884 3.407977 3.877179 3.392223 11 N 6.452644 5.586789 4.222898 3.735185 2.461613 12 C 7.226126 6.469656 5.112237 4.446329 3.097446 13 C 7.254694 6.656568 5.381366 4.592933 3.383459 14 C 6.476366 5.924773 4.784009 4.110740 3.227701 15 C 7.066728 6.696564 5.715393 5.010496 4.336333 16 C 8.280708 7.988016 6.969381 6.127145 5.319403 17 C 8.906353 8.549249 7.397439 6.466185 5.422369 18 C 8.451817 7.962789 6.706634 5.801925 4.587849 19 H 9.173496 8.656632 7.352053 6.425830 5.117723 20 H 9.903587 9.595434 8.444326 7.463803 6.402051 21 H 8.883634 8.691106 7.768720 6.935874 6.247006 22 H 6.769849 6.468491 5.665055 5.101458 4.708999 23 H 5.629913 4.962225 3.846770 3.390427 2.705347 24 H 8.256080 7.485690 6.120011 5.455249 4.079975 25 H 4.891038 4.597082 3.403182 2.152264 1.086407 26 H 2.553805 2.747116 2.168067 1.083983 2.143641 27 H 1.091705 2.012188 3.267030 3.905653 5.295393 28 H 1.098404 2.089012 2.721196 2.828450 4.161674 29 H 1.098336 2.088688 2.721486 2.830785 4.167893 6 7 8 9 10 6 C 0.000000 7 C 1.407298 0.000000 8 C 2.429760 1.387187 0.000000 9 H 3.419679 2.158552 1.085717 0.000000 10 H 2.151977 1.085936 2.151595 2.498125 0.000000 11 N 1.408130 2.423716 3.700720 4.580139 2.625529 12 C 2.384000 3.485463 4.711282 5.607151 3.656035 13 C 3.095943 4.200154 5.205662 6.125354 4.532064 14 C 3.150288 4.016569 4.732307 5.599173 4.487429 15 C 4.480500 5.286470 5.828303 6.645417 5.779973 16 C 5.479904 6.437059 7.097176 7.954921 6.877595 17 C 5.456635 6.560131 7.427018 8.339097 6.913979 18 C 4.428195 5.584360 6.601113 7.530070 5.870227 19 H 4.863154 6.054070 7.179708 8.112033 6.248157 20 H 6.456386 7.594957 8.490925 9.411793 7.920810 21 H 6.492342 7.405677 7.972861 8.799648 7.864993 22 H 4.946160 5.555587 5.866331 6.590950 6.095032 23 H 2.548047 3.156828 3.734754 4.560702 3.698249 24 H 3.327350 4.344778 5.644342 6.492917 4.335403 25 H 2.151985 3.397492 3.870833 4.956375 4.289559 26 H 3.407507 3.875137 3.411144 4.300028 4.960642 27 H 6.042941 5.631254 4.359760 4.415973 6.510630 28 H 5.123500 5.053518 4.029678 4.457110 6.053984 29 H 5.126963 5.041898 4.023776 4.445645 6.032713 11 12 13 14 15 11 N 0.000000 12 C 1.278343 0.000000 13 C 2.532480 1.484463 0.000000 14 C 3.180573 2.559655 1.407449 0.000000 15 C 4.557890 3.819647 2.428668 1.392480 0.000000 16 C 5.284266 4.294632 2.813024 2.423014 1.398023 17 C 4.930926 3.762522 2.437075 2.797315 2.415867 18 C 3.689892 2.463089 1.405265 2.417392 2.781302 19 H 3.875847 2.633316 2.155478 3.402444 3.869106 20 H 5.832482 4.615493 3.418177 3.883947 3.403534 21 H 6.361277 5.381125 3.899749 3.406365 2.158796 22 H 5.269149 4.702045 3.410085 2.147260 1.086703 23 H 2.980531 2.803695 2.162070 1.082739 2.146424 24 H 1.999364 1.095919 2.159390 3.447109 4.568201 25 H 2.700096 2.981258 3.090327 3.154643 4.134241 26 H 4.601051 5.176686 5.152494 4.624963 5.313455 27 H 7.442405 8.247365 8.275691 7.439406 7.976813 28 H 6.473823 7.074107 6.881875 5.982660 6.388826 29 H 6.447521 7.254556 7.383647 6.773006 7.431341 16 17 18 19 20 16 C 0.000000 17 C 1.395425 0.000000 18 C 2.412883 1.393471 0.000000 19 H 3.398140 2.152053 1.087892 0.000000 20 H 2.157954 1.086643 2.152471 2.475903 0.000000 21 H 1.086729 2.156703 3.399211 4.297257 2.488976 22 H 2.157072 3.401091 3.867924 4.955663 4.302761 23 H 3.400916 3.880014 3.402819 4.302181 4.966652 24 H 4.779859 3.962707 2.578547 2.297377 4.622720 25 H 4.887687 4.853880 4.058198 4.528686 5.749534 26 H 6.341577 6.740917 6.220280 6.862713 7.681754 27 H 9.218690 9.909140 9.487968 10.230389 10.912284 28 H 7.570023 8.300705 7.998900 8.795324 9.274126 29 H 8.555181 9.051699 8.527311 9.159413 10.008647 21 22 23 24 25 21 H 0.000000 22 H 2.486183 0.000000 23 H 4.295528 2.464897 0.000000 24 H 5.841053 5.532085 3.830036 0.000000 25 H 5.801260 4.647881 2.989699 3.863089 0.000000 26 H 7.050131 5.333012 4.039766 6.164454 2.459502 27 H 9.774497 7.590186 6.555459 9.280427 5.980176 28 H 8.083326 6.005078 5.213583 8.135396 4.683885 29 H 9.197758 7.259883 6.013161 8.228772 4.693642 26 27 28 29 26 H 0.000000 27 H 3.637873 0.000000 28 H 2.350435 1.785688 0.000000 29 H 2.348467 1.785781 1.789157 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 4.461859 -1.838145 -0.542226 2 8 0 4.136146 -0.765849 0.325405 3 6 0 2.956283 -0.103753 0.120414 4 6 0 2.035097 -0.407162 -0.888572 5 6 0 0.854219 0.331209 -0.998762 6 6 0 0.576254 1.385847 -0.120160 7 6 0 1.529175 1.705033 0.865004 8 6 0 2.689748 0.957145 0.999255 9 1 0 3.420101 1.188173 1.768666 10 1 0 1.335775 2.543835 1.527019 11 7 0 -0.546869 2.221105 -0.274343 12 6 0 -1.761937 1.823907 -0.276443 13 6 0 -2.388702 0.497743 -0.048223 14 6 0 -1.776753 -0.565206 0.642117 15 6 0 -2.465781 -1.757174 0.850574 16 6 0 -3.768211 -1.918096 0.368651 17 6 0 -4.388687 -0.869697 -0.311850 18 6 0 -3.706998 0.330175 -0.505152 19 1 0 -4.197035 1.153045 -1.021154 20 1 0 -5.403676 -0.982347 -0.683200 21 1 0 -4.298152 -2.852888 0.530841 22 1 0 -1.984296 -2.565843 1.393851 23 1 0 -0.767583 -0.455255 1.018696 24 1 0 -2.495629 2.606460 -0.500822 25 1 0 0.138521 0.086085 -1.778486 26 1 0 2.220618 -1.209912 -1.592981 27 1 0 5.427996 -2.215688 -0.201844 28 1 0 3.718157 -2.644572 -0.486785 29 1 0 4.550709 -1.503003 -1.584400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0849101 0.2761314 0.2384937 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 977.8812190395 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= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004248 0.000391 -0.001361 Ang= -0.51 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) = -671.262847545 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000217749 0.000114924 0.000542003 2 8 -0.000063899 0.000156738 0.000197236 3 6 -0.000021297 -0.000165746 -0.000452234 4 6 0.000233323 -0.000056458 0.000296268 5 6 -0.000800787 -0.000427802 -0.000349106 6 6 -0.000338112 -0.000845163 -0.000232792 7 6 0.000804425 -0.000230660 -0.000119173 8 6 -0.000602729 -0.000069651 -0.000346066 9 1 0.000063628 -0.000005096 0.000035533 10 1 -0.000090012 0.000038120 -0.000006870 11 7 0.000078892 0.002060293 0.001694210 12 6 0.000407186 -0.002360135 -0.002076875 13 6 -0.000490775 0.000841653 0.000811276 14 6 0.000671633 0.000395456 -0.000078832 15 6 0.000063303 0.000094255 -0.000001300 16 6 0.000024235 0.000056775 -0.000017012 17 6 0.000083930 -0.000036500 -0.000005486 18 6 0.000139125 0.000086673 0.000000398 19 1 -0.000038653 0.000044501 0.000018136 20 1 -0.000009134 0.000041871 0.000011521 21 1 -0.000037187 -0.000027878 -0.000033592 22 1 -0.000013173 -0.000038022 -0.000043097 23 1 0.000309826 0.000623964 0.000177439 24 1 0.000138804 0.000278938 0.000254930 25 1 -0.000587645 -0.000434538 0.000280985 26 1 -0.000174351 -0.000000181 -0.000194418 27 1 -0.000026238 -0.000051105 -0.000111803 28 1 0.000038589 -0.000002378 -0.000142136 29 1 0.000019343 -0.000082846 -0.000109143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360135 RMS 0.000533042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004803919 RMS 0.000785959 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 5 6 7 8 DE= -9.72D-05 DEPred=-8.24D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 2.3411D+00 2.6826D-01 Trust test= 1.18D+00 RLast= 8.94D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00624 0.01340 0.01458 0.01814 0.02031 Eigenvalues --- 0.02080 0.02100 0.02123 0.02131 0.02140 Eigenvalues --- 0.02145 0.02148 0.02154 0.02161 0.02167 Eigenvalues --- 0.02172 0.02180 0.02187 0.02196 0.02212 Eigenvalues --- 0.02228 0.02280 0.03698 0.09485 0.10075 Eigenvalues --- 0.10646 0.15389 0.15932 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16069 0.16088 0.16110 0.16357 0.21503 Eigenvalues --- 0.21880 0.22004 0.22116 0.22897 0.23451 Eigenvalues --- 0.23597 0.24226 0.25049 0.25469 0.33762 Eigenvalues --- 0.33936 0.34051 0.34455 0.34698 0.35079 Eigenvalues --- 0.35193 0.35194 0.35210 0.35308 0.35419 Eigenvalues --- 0.35541 0.35837 0.36155 0.37395 0.40231 Eigenvalues --- 0.41775 0.42029 0.42200 0.42983 0.44827 Eigenvalues --- 0.45671 0.45705 0.45759 0.46010 0.46709 Eigenvalues --- 0.47292 0.47365 0.47756 0.61420 0.74218 Eigenvalues --- 2.13871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.07590798D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20667 -0.03532 -0.17135 Iteration 1 RMS(Cart)= 0.02698987 RMS(Int)= 0.00019919 Iteration 2 RMS(Cart)= 0.00047523 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67828 -0.00023 -0.00072 -0.00010 -0.00081 2.67746 R2 2.06302 0.00002 0.00001 0.00019 0.00020 2.06322 R3 2.07568 0.00012 -0.00004 0.00031 0.00027 2.07595 R4 2.07555 0.00010 -0.00003 0.00022 0.00019 2.07575 R5 2.58587 -0.00025 0.00050 -0.00002 0.00048 2.58635 R6 2.64473 -0.00031 0.00072 -0.00053 0.00019 2.64492 R7 2.65162 -0.00025 -0.00118 -0.00026 -0.00145 2.65018 R8 2.64008 -0.00011 0.00023 -0.00044 -0.00022 2.63986 R9 2.04843 0.00022 -0.00020 0.00068 0.00048 2.04891 R10 2.64661 0.00089 -0.00152 0.00165 0.00014 2.64675 R11 2.05301 -0.00039 0.00030 -0.00079 -0.00049 2.05253 R12 2.65941 -0.00035 -0.00126 -0.00203 -0.00328 2.65612 R13 2.66098 0.00113 0.00394 0.00179 0.00573 2.66672 R14 2.62140 0.00049 0.00095 0.00163 0.00258 2.62398 R15 2.05212 -0.00002 -0.00003 -0.00004 -0.00007 2.05205 R16 2.05171 -0.00003 0.00015 -0.00024 -0.00009 2.05162 R17 2.41572 0.00147 -0.00072 0.00085 0.00013 2.41584 R18 2.80523 0.00068 0.00080 -0.00026 0.00054 2.80577 R19 2.07099 0.00014 -0.00041 0.00068 0.00027 2.07125 R20 2.65969 0.00019 -0.00004 -0.00008 -0.00011 2.65958 R21 2.65557 0.00028 -0.00006 0.00038 0.00033 2.65589 R22 2.63141 0.00013 0.00011 0.00018 0.00030 2.63170 R23 2.04608 -0.00017 -0.00022 0.00003 -0.00019 2.04589 R24 2.64188 -0.00013 -0.00004 -0.00025 -0.00030 2.64158 R25 2.05357 0.00000 -0.00002 -0.00002 -0.00004 2.05353 R26 2.63697 -0.00013 0.00001 0.00002 0.00002 2.63699 R27 2.05362 -0.00000 0.00004 0.00001 0.00005 2.05367 R28 2.63328 0.00003 0.00013 -0.00003 0.00010 2.63338 R29 2.05346 -0.00002 0.00001 -0.00008 -0.00007 2.05339 R30 2.05582 -0.00005 0.00004 -0.00016 -0.00012 2.05569 A1 1.84851 0.00017 -0.00107 0.00250 0.00143 1.84994 A2 1.94870 0.00005 0.00018 0.00019 0.00037 1.94907 A3 1.94830 0.00007 0.00005 0.00034 0.00039 1.94870 A4 1.90663 -0.00008 0.00019 -0.00085 -0.00066 1.90597 A5 1.90687 -0.00008 0.00033 -0.00083 -0.00050 1.90637 A6 1.90360 -0.00013 0.00030 -0.00132 -0.00101 1.90258 A7 2.06295 -0.00067 0.00012 -0.00002 0.00011 2.06305 A8 2.17808 0.00017 0.00026 -0.00067 -0.00040 2.17767 A9 2.02170 -0.00011 -0.00040 0.00099 0.00059 2.02230 A10 2.08338 -0.00006 0.00014 -0.00032 -0.00019 2.08319 A11 2.09282 0.00003 0.00038 -0.00031 0.00008 2.09290 A12 2.11343 -0.00016 0.00000 -0.00107 -0.00107 2.11235 A13 2.07693 0.00012 -0.00038 0.00138 0.00099 2.07793 A14 2.11328 0.00028 -0.00152 0.00054 -0.00099 2.11229 A15 2.08770 -0.00040 0.00154 -0.00099 0.00053 2.08823 A16 2.08220 0.00013 0.00004 0.00044 0.00046 2.08266 A17 2.06640 -0.00057 0.00215 0.00002 0.00218 2.06858 A18 2.13683 0.00109 -0.00502 -0.00112 -0.00615 2.13068 A19 2.07395 -0.00056 0.00306 0.00111 0.00417 2.07812 A20 2.10828 0.00019 -0.00087 -0.00084 -0.00171 2.10657 A21 2.07300 -0.00000 0.00182 0.00129 0.00312 2.07612 A22 2.10185 -0.00019 -0.00095 -0.00045 -0.00140 2.10045 A23 2.10126 0.00012 -0.00020 0.00095 0.00074 2.10200 A24 2.06799 0.00001 0.00123 0.00098 0.00221 2.07020 A25 2.11374 -0.00013 -0.00101 -0.00191 -0.00292 2.11082 A26 2.18217 0.00480 -0.00720 0.00435 -0.00285 2.17932 A27 2.31671 0.00328 -0.00141 0.00259 0.00114 2.31786 A28 1.99853 -0.00160 -0.00009 -0.00007 -0.00020 1.99833 A29 1.96788 -0.00167 0.00150 -0.00234 -0.00088 1.96700 A30 2.17308 0.00177 0.00091 0.00244 0.00332 2.17640 A31 2.04050 -0.00120 -0.00120 -0.00186 -0.00309 2.03741 A32 2.06839 -0.00059 0.00057 -0.00052 0.00004 2.06843 A33 2.09990 0.00022 -0.00050 0.00013 -0.00037 2.09954 A34 2.09341 0.00015 0.00022 0.00042 0.00063 2.09405 A35 2.08985 -0.00037 0.00029 -0.00056 -0.00028 2.08957 A36 2.10356 0.00012 0.00006 0.00026 0.00033 2.10388 A37 2.08587 -0.00005 -0.00016 -0.00007 -0.00023 2.08563 A38 2.09376 -0.00007 0.00010 -0.00019 -0.00009 2.09367 A39 2.08964 -0.00012 0.00032 -0.00019 0.00012 2.08976 A40 2.09656 0.00004 -0.00016 -0.00012 -0.00029 2.09627 A41 2.09696 0.00008 -0.00016 0.00032 0.00016 2.09712 A42 2.09100 -0.00001 -0.00027 -0.00007 -0.00033 2.09067 A43 2.09913 -0.00002 0.00021 -0.00007 0.00014 2.09927 A44 2.09301 0.00003 0.00006 0.00014 0.00020 2.09321 A45 2.11355 0.00037 -0.00019 0.00040 0.00021 2.11376 A46 2.07899 -0.00021 0.00043 -0.00028 0.00014 2.07913 A47 2.09064 -0.00016 -0.00024 -0.00011 -0.00035 2.09029 D1 -3.14072 -0.00002 -0.00062 -0.00157 -0.00219 3.14027 D2 -1.06713 0.00002 -0.00095 -0.00096 -0.00191 -1.06904 D3 1.06880 -0.00006 -0.00040 -0.00228 -0.00267 1.06612 D4 0.00182 -0.00004 0.00054 0.00014 0.00068 0.00250 D5 -3.13103 0.00006 -0.00019 0.00030 0.00011 -3.13092 D6 3.13314 0.00001 0.00105 -0.00020 0.00085 3.13399 D7 -0.00905 -0.00006 0.00108 0.00060 0.00168 -0.00737 D8 -0.01748 -0.00009 0.00180 -0.00036 0.00145 -0.01604 D9 3.12351 -0.00016 0.00183 0.00044 0.00227 3.12579 D10 3.12563 -0.00001 0.00015 0.00055 0.00071 3.12635 D11 0.00526 0.00001 -0.00079 -0.00029 -0.00108 0.00419 D12 -0.00772 0.00009 -0.00054 0.00071 0.00018 -0.00754 D13 -3.12809 0.00010 -0.00148 -0.00013 -0.00162 -3.12971 D14 0.01021 -0.00007 -0.00146 0.00050 -0.00097 0.00924 D15 -3.13248 -0.00035 0.00313 -0.00300 0.00013 -3.13235 D16 -3.13080 -0.00000 -0.00150 -0.00028 -0.00178 -3.13258 D17 0.00970 -0.00028 0.00310 -0.00378 -0.00068 0.00902 D18 0.02176 0.00023 -0.00012 -0.00093 -0.00105 0.02072 D19 3.04432 -0.00030 0.00204 -0.00075 0.00126 3.04558 D20 -3.11873 0.00051 -0.00472 0.00256 -0.00215 -3.12088 D21 -0.09618 -0.00002 -0.00256 0.00274 0.00017 -0.09602 D22 -0.04718 -0.00024 0.00142 0.00131 0.00273 -0.04445 D23 3.10449 -0.00016 0.00136 0.00081 0.00218 3.10667 D24 -3.07411 0.00016 -0.00005 0.00129 0.00121 -3.07289 D25 0.07756 0.00023 -0.00011 0.00079 0.00066 0.07822 D26 1.03275 0.00212 0.03398 0.00261 0.03660 1.06936 D27 -2.22837 0.00159 0.03608 0.00272 0.03879 -2.18958 D28 0.04062 0.00010 -0.00114 -0.00119 -0.00233 0.03829 D29 -3.12276 0.00009 -0.00014 -0.00029 -0.00043 -3.12319 D30 -3.11121 0.00002 -0.00107 -0.00067 -0.00174 -3.11295 D31 0.00859 0.00001 -0.00007 0.00023 0.00016 0.00875 D32 0.07948 0.00371 -0.01407 0.01541 0.00134 0.08082 D33 -3.04836 0.00225 -0.00781 -0.00191 -0.00973 -3.05809 D34 0.37177 0.00028 0.00410 -0.02784 -0.02374 0.34802 D35 -2.82361 -0.00014 0.00916 -0.02662 -0.01746 -2.84107 D36 -2.78340 0.00171 -0.00207 -0.01074 -0.01282 -2.79622 D37 0.30441 0.00130 0.00299 -0.00952 -0.00654 0.29788 D38 3.09833 -0.00020 0.00531 0.00209 0.00743 3.10576 D39 -0.03695 0.00005 0.00534 0.00505 0.01041 -0.02654 D40 0.01131 0.00024 0.00025 0.00089 0.00113 0.01245 D41 -3.12396 0.00049 0.00028 0.00384 0.00411 -3.11985 D42 -3.11809 0.00007 -0.00511 -0.00121 -0.00630 -3.12438 D43 0.02773 0.00014 -0.00459 -0.00231 -0.00688 0.02084 D44 -0.02692 -0.00024 -0.00034 0.00004 -0.00031 -0.02723 D45 3.11889 -0.00018 0.00018 -0.00107 -0.00089 3.11799 D46 0.00905 -0.00008 -0.00004 -0.00061 -0.00064 0.00840 D47 -3.13106 -0.00003 0.00049 -0.00153 -0.00104 -3.13210 D48 -3.13885 -0.00033 -0.00007 -0.00355 -0.00361 3.14073 D49 0.00423 -0.00028 0.00046 -0.00448 -0.00401 0.00022 D50 -0.01428 -0.00009 -0.00009 -0.00062 -0.00071 -0.01499 D51 3.13639 -0.00001 0.00062 -0.00120 -0.00058 3.13581 D52 3.12582 -0.00014 -0.00062 0.00031 -0.00030 3.12551 D53 -0.00670 -0.00006 0.00009 -0.00027 -0.00018 -0.00688 D54 -0.00114 0.00010 -0.00001 0.00154 0.00153 0.00039 D55 -3.13300 0.00011 -0.00020 0.00095 0.00075 -3.13224 D56 3.13137 0.00001 -0.00071 0.00212 0.00140 3.13277 D57 -0.00048 0.00002 -0.00091 0.00154 0.00063 0.00014 D58 0.02201 0.00008 0.00022 -0.00125 -0.00103 0.02098 D59 -3.12383 0.00001 -0.00031 -0.00014 -0.00044 -3.12427 D60 -3.12929 0.00007 0.00042 -0.00067 -0.00026 -3.12955 D61 0.00805 0.00000 -0.00011 0.00044 0.00034 0.00839 Item Value Threshold Converged? Maximum Force 0.004804 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.111572 0.001800 NO RMS Displacement 0.027025 0.001200 NO Predicted change in Energy=-5.254284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703244 -0.223150 0.358017 2 8 0 -0.261861 0.215065 1.631054 3 6 0 1.045205 -0.003543 1.973036 4 6 0 1.990656 -0.630469 1.153248 5 6 0 3.303415 -0.793268 1.602300 6 6 0 3.692662 -0.347476 2.871721 7 6 0 2.725355 0.247661 3.699807 8 6 0 1.425986 0.437722 3.248596 9 1 0 0.680088 0.912362 3.878697 10 1 0 3.011675 0.565997 4.697732 11 7 0 4.979366 -0.600622 3.392965 12 6 0 6.072618 -0.192156 2.871153 13 6 0 6.370867 0.683039 1.709446 14 6 0 5.461285 1.591180 1.136139 15 6 0 5.852479 2.399941 0.072036 16 6 0 7.147681 2.314146 -0.446733 17 6 0 8.061732 1.423551 0.117710 18 6 0 7.677025 0.626009 1.193738 19 1 0 8.394665 -0.056446 1.643865 20 1 0 9.073430 1.355859 -0.272927 21 1 0 7.443761 2.944852 -1.280751 22 1 0 5.142320 3.102914 -0.355025 23 1 0 4.455092 1.669202 1.528048 24 1 0 6.978136 -0.555285 3.370674 25 1 0 4.035700 -1.272652 0.959127 26 1 0 1.722046 -0.995147 0.168145 27 1 0 -1.759335 0.046894 0.296411 28 1 0 -0.155319 0.273370 -0.454418 29 1 0 -0.600922 -1.311056 0.245952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416853 0.000000 3 C 2.390312 1.368635 0.000000 4 C 2.838204 2.452970 1.399632 0.000000 5 C 4.233980 3.705233 2.420872 1.396956 0.000000 6 C 5.065388 4.182578 2.816904 2.435171 1.400597 7 C 4.810874 3.633767 2.422342 2.792107 2.411892 8 C 3.650455 2.348371 1.402412 2.418754 2.783948 9 H 3.949453 2.534836 2.145632 3.394995 3.869496 10 H 5.766845 4.499300 3.408129 3.877806 3.393289 11 N 6.453329 5.589287 4.224964 3.734918 2.460164 12 C 7.226971 6.467557 5.110486 4.450362 3.104804 13 C 7.258828 6.649678 5.376202 4.606615 3.405910 14 C 6.472919 5.907032 4.769203 4.120835 3.249507 15 C 7.066816 6.677527 5.700913 5.026537 4.363028 16 C 8.289904 7.976506 6.961837 6.150252 5.350975 17 C 8.921557 8.545926 7.396654 6.492249 5.455261 18 C 8.464538 7.961534 6.707061 5.823672 4.616246 19 H 9.189839 8.660792 7.357018 6.448374 5.144459 20 H 9.923442 9.595530 8.446580 7.493007 6.436481 21 H 8.893564 8.677958 7.760263 6.960145 6.279171 22 H 6.763265 6.441223 5.644138 5.113318 4.732116 23 H 5.617686 4.937081 3.824058 3.391520 2.719491 24 H 8.257725 7.485805 6.120252 5.458717 4.085016 25 H 4.890847 4.597153 3.403192 2.152275 1.086150 26 H 2.552266 2.746015 2.167724 1.084236 2.144361 27 H 1.091809 2.012953 3.267883 3.905819 5.295532 28 H 1.098547 2.089005 2.722219 2.829616 4.163009 29 H 1.098438 2.088663 2.720688 2.828897 4.165529 6 7 8 9 10 6 C 0.000000 7 C 1.405559 0.000000 8 C 2.428248 1.388551 0.000000 9 H 3.417132 2.157996 1.085668 0.000000 10 H 2.152323 1.085896 2.151943 2.495413 0.000000 11 N 1.411165 2.427818 3.704795 4.583541 2.633482 12 C 2.385019 3.476244 4.704295 5.595935 3.644250 13 C 3.096066 4.176225 5.184690 6.094523 4.497524 14 C 3.146213 3.982807 4.698571 5.553581 4.442582 15 C 4.477872 5.250898 5.790912 6.592207 5.729797 16 C 5.480285 6.404774 7.064999 7.905954 6.828476 17 C 5.459843 6.533840 7.403204 8.300302 6.871323 18 C 4.431529 5.562604 6.582809 7.499875 5.834986 19 H 4.868384 6.038249 7.168113 8.089979 6.220138 20 H 6.460868 7.570256 8.469208 9.374479 7.878845 21 H 6.492549 7.371849 7.938154 8.746325 7.813104 22 H 4.941516 5.516870 5.822410 6.529505 6.042015 23 H 2.540422 3.119184 3.694903 4.510989 3.653411 24 H 3.329637 4.340415 5.641572 6.486716 4.330262 25 H 2.152125 3.397011 3.870098 4.955634 4.290271 26 H 3.407657 3.876060 3.410270 4.300287 4.961600 27 H 6.042517 5.633458 4.360552 4.419569 6.511806 28 H 5.124022 5.055347 4.029870 4.458935 6.054761 29 H 5.124257 5.042106 4.022742 4.447630 6.032622 11 12 13 14 15 11 N 0.000000 12 C 1.278410 0.000000 13 C 2.533436 1.484750 0.000000 14 C 3.182689 2.562087 1.407389 0.000000 15 C 4.560074 3.821319 2.428495 1.392638 0.000000 16 C 5.285901 4.294844 2.813016 2.423241 1.397866 17 C 4.932095 3.761454 2.437418 2.797789 2.415828 18 C 3.690337 2.461146 1.405438 2.417515 2.781010 19 H 3.875532 2.629934 2.155666 3.402525 3.868746 20 H 5.833348 4.613726 3.418528 3.884383 3.403473 21 H 6.362960 5.381372 3.899767 3.406464 2.158504 22 H 5.271638 4.704377 3.409862 2.147241 1.086682 23 H 2.984105 2.808020 2.162317 1.082637 2.146308 24 H 1.999409 1.096060 2.159144 3.449826 4.569625 25 H 2.695496 2.995388 3.136990 3.203929 4.192321 26 H 4.600570 5.184450 5.177205 4.648441 5.347554 27 H 7.444328 8.247783 8.276565 7.431508 7.970375 28 H 6.475431 7.075545 6.887760 5.984374 6.394770 29 H 6.445775 7.258081 7.397571 6.779804 7.446349 16 17 18 19 20 16 C 0.000000 17 C 1.395438 0.000000 18 C 2.412708 1.393524 0.000000 19 H 3.397835 2.151833 1.087827 0.000000 20 H 2.158016 1.086605 2.152611 2.475767 0.000000 21 H 1.086757 2.156836 3.399198 4.297138 2.489263 22 H 2.156858 3.400986 3.867616 4.955286 4.302623 23 H 3.400845 3.880367 3.403067 4.302500 4.966964 24 H 4.778596 3.958756 2.573510 2.288507 4.617202 25 H 4.952372 4.917970 4.113295 4.576964 5.814271 26 H 6.384905 6.785592 6.256337 6.898025 7.730758 27 H 9.221043 9.918693 9.496602 10.243536 10.926405 28 H 7.582785 8.316861 8.011640 8.809869 9.293789 29 H 8.582700 9.084937 8.554233 9.189602 10.048619 21 22 23 24 25 21 H 0.000000 22 H 2.485675 0.000000 23 H 4.295203 2.464503 0.000000 24 H 5.839823 5.534751 3.835279 0.000000 25 H 5.866794 4.700764 3.025569 3.871447 0.000000 26 H 7.096542 5.363402 4.051868 6.170588 2.460825 27 H 9.776634 7.576046 6.539718 9.282086 5.980203 28 H 8.097262 6.006761 5.209070 8.136595 4.685396 29 H 9.228244 7.268365 6.007411 8.232691 4.691306 26 27 28 29 26 H 0.000000 27 H 3.636251 0.000000 28 H 2.349728 1.785470 0.000000 29 H 2.345641 1.785636 1.788710 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 4.475275 -1.814863 -0.553096 2 8 0 4.128968 -0.769672 0.338600 3 6 0 2.951883 -0.103685 0.128618 4 6 0 2.052603 -0.379511 -0.907811 5 6 0 0.873010 0.360095 -1.021955 6 6 0 0.575234 1.388099 -0.118511 7 6 0 1.503300 1.679698 0.896014 8 6 0 2.664064 0.929854 1.031789 9 1 0 3.375366 1.140793 1.824398 10 1 0 1.294835 2.496821 1.580136 11 7 0 -0.550989 2.223272 -0.278178 12 6 0 -1.764497 1.821126 -0.281176 13 6 0 -2.388067 0.493916 -0.048461 14 6 0 -1.767989 -0.575810 0.623799 15 6 0 -2.455050 -1.769768 0.828372 16 6 0 -3.763308 -1.925571 0.361236 17 6 0 -4.392485 -0.869945 -0.299851 18 6 0 -3.712398 0.331396 -0.490036 19 1 0 -4.208857 1.159552 -0.991089 20 1 0 -5.412285 -0.978407 -0.658955 21 1 0 -4.290952 -2.862269 0.520074 22 1 0 -1.966928 -2.584221 1.356843 23 1 0 -0.755462 -0.469278 0.991959 24 1 0 -2.501570 2.602244 -0.500095 25 1 0 0.174120 0.136629 -1.822792 26 1 0 2.255056 -1.162649 -1.629806 27 1 0 5.436156 -2.200181 -0.206273 28 1 0 3.733633 -2.625100 -0.536067 29 1 0 4.582611 -1.449654 -1.583468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0848701 0.2759995 0.2388804 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 977.8290495398 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.004919 0.000695 -0.001025 Ang= -0.58 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) = -671.262911536 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.000250671 -0.000023984 0.000170397 2 8 -0.000135429 0.000258471 0.000363909 3 6 -0.000125586 -0.000275376 -0.000698369 4 6 0.000084057 -0.000069157 0.000092907 5 6 -0.001120791 -0.000109026 -0.000180838 6 6 0.002147824 -0.001576024 -0.000580406 7 6 -0.000572097 -0.000004966 -0.000077238 8 6 0.000254242 0.000078016 0.000437162 9 1 -0.000122734 -0.000032581 -0.000109336 10 1 0.000023227 -0.000010907 -0.000016486 11 7 -0.001037304 0.002348484 0.001088100 12 6 0.000022179 -0.001288043 -0.001268878 13 6 -0.000335591 0.000082789 0.000689010 14 6 0.000642810 0.000460883 0.000044702 15 6 -0.000022033 0.000067899 0.000076791 16 6 0.000054397 0.000084636 -0.000067573 17 6 0.000013330 -0.000094904 0.000112421 18 6 0.000168094 0.000283360 -0.000208435 19 1 -0.000062184 -0.000038394 -0.000006369 20 1 0.000010056 0.000041555 0.000010316 21 1 -0.000014495 -0.000035755 -0.000013539 22 1 -0.000013058 -0.000012006 -0.000021957 23 1 0.000191620 0.000429448 0.000077632 24 1 0.000058383 -0.000036580 -0.000012625 25 1 -0.000394845 -0.000467448 0.000233944 26 1 -0.000024693 -0.000000463 -0.000036365 27 1 0.000036915 -0.000010300 0.000032441 28 1 0.000030749 0.000015053 -0.000082800 29 1 -0.000007716 -0.000064681 -0.000048518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348484 RMS 0.000518895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970657 RMS 0.000658563 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 6 7 8 9 DE= -6.40D-05 DEPred=-5.25D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 2.3411D+00 2.0290D-01 Trust test= 1.22D+00 RLast= 6.76D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00542 0.01206 0.01458 0.01832 0.02071 Eigenvalues --- 0.02099 0.02116 0.02124 0.02131 0.02140 Eigenvalues --- 0.02146 0.02150 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02181 0.02190 0.02194 0.02224 Eigenvalues --- 0.02246 0.02286 0.04076 0.09097 0.10081 Eigenvalues --- 0.10636 0.15638 0.15906 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16080 0.16108 0.16186 0.16326 0.21444 Eigenvalues --- 0.21986 0.22003 0.22516 0.23035 0.23425 Eigenvalues --- 0.24026 0.24474 0.24859 0.25363 0.33738 Eigenvalues --- 0.33952 0.34051 0.34540 0.34721 0.35078 Eigenvalues --- 0.35193 0.35194 0.35210 0.35310 0.35419 Eigenvalues --- 0.35538 0.35837 0.36123 0.37391 0.41761 Eigenvalues --- 0.41970 0.42113 0.42276 0.44539 0.44833 Eigenvalues --- 0.45589 0.45695 0.45897 0.46523 0.46847 Eigenvalues --- 0.47263 0.47530 0.48059 0.60918 0.74478 Eigenvalues --- 1.60232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-8.58966921D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23479 -0.97711 -0.42676 0.16909 Iteration 1 RMS(Cart)= 0.03534579 RMS(Int)= 0.00030535 Iteration 2 RMS(Cart)= 0.00069515 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67746 -0.00014 -0.00078 -0.00052 -0.00131 2.67616 R2 2.06322 -0.00004 0.00041 -0.00038 0.00002 2.06325 R3 2.07595 0.00008 0.00042 0.00005 0.00047 2.07643 R4 2.07575 0.00007 0.00031 0.00005 0.00037 2.07611 R5 2.58635 -0.00025 0.00034 -0.00039 -0.00006 2.58629 R6 2.64492 -0.00022 -0.00013 0.00035 0.00023 2.64515 R7 2.65018 0.00005 -0.00150 0.00027 -0.00123 2.64894 R8 2.63986 -0.00009 -0.00051 -0.00012 -0.00063 2.63924 R9 2.04891 0.00004 0.00111 -0.00072 0.00039 2.04930 R10 2.64675 0.00072 0.00119 -0.00010 0.00109 2.64783 R11 2.05253 -0.00020 -0.00088 0.00053 -0.00036 2.05217 R12 2.65612 0.00042 -0.00458 0.00245 -0.00213 2.65399 R13 2.66672 -0.00052 0.00634 -0.00439 0.00194 2.66866 R14 2.62398 -0.00019 0.00358 -0.00174 0.00184 2.62582 R15 2.05205 -0.00001 -0.00005 -0.00008 -0.00013 2.05192 R16 2.05162 0.00001 -0.00021 0.00019 -0.00002 2.05159 R17 2.41584 0.00083 0.00020 -0.00072 -0.00052 2.41532 R18 2.80577 0.00033 0.00024 -0.00102 -0.00078 2.80499 R19 2.07125 0.00005 0.00066 -0.00031 0.00035 2.07160 R20 2.65958 0.00015 -0.00011 -0.00009 -0.00020 2.65938 R21 2.65589 0.00027 0.00055 0.00030 0.00085 2.65674 R22 2.63170 0.00005 0.00041 -0.00018 0.00023 2.63194 R23 2.04589 -0.00012 -0.00017 0.00019 0.00002 2.04590 R24 2.64158 -0.00006 -0.00040 0.00021 -0.00019 2.64140 R25 2.05353 0.00001 -0.00006 0.00004 -0.00002 2.05352 R26 2.63699 -0.00009 0.00016 0.00003 0.00019 2.63718 R27 2.05367 -0.00001 0.00007 -0.00007 -0.00000 2.05367 R28 2.63338 -0.00009 0.00010 -0.00037 -0.00028 2.63310 R29 2.05339 0.00000 -0.00013 0.00009 -0.00004 2.05335 R30 2.05569 -0.00002 -0.00021 0.00007 -0.00014 2.05556 A1 1.84994 -0.00006 0.00379 -0.00364 0.00014 1.85008 A2 1.94907 0.00005 0.00027 0.00051 0.00077 1.94984 A3 1.94870 0.00006 0.00035 0.00050 0.00085 1.94954 A4 1.90597 0.00000 -0.00126 0.00078 -0.00048 1.90549 A5 1.90637 -0.00001 -0.00103 0.00054 -0.00049 1.90588 A6 1.90258 -0.00004 -0.00204 0.00122 -0.00082 1.90177 A7 2.06305 -0.00067 0.00040 -0.00274 -0.00234 2.06071 A8 2.17767 0.00024 -0.00009 0.00033 0.00024 2.17791 A9 2.02230 -0.00022 0.00036 -0.00049 -0.00014 2.02216 A10 2.08319 -0.00002 -0.00026 0.00016 -0.00010 2.08309 A11 2.09290 0.00003 -0.00024 0.00029 0.00005 2.09295 A12 2.11235 -0.00003 -0.00158 0.00060 -0.00097 2.11138 A13 2.07793 0.00001 0.00181 -0.00089 0.00092 2.07885 A14 2.11229 0.00033 -0.00077 0.00041 -0.00035 2.11194 A15 2.08823 -0.00033 -0.00015 0.00047 0.00034 2.08857 A16 2.08266 0.00001 0.00086 -0.00088 0.00000 2.08267 A17 2.06858 -0.00075 0.00253 -0.00177 0.00075 2.06933 A18 2.13068 0.00146 -0.00689 0.00188 -0.00501 2.12566 A19 2.07812 -0.00076 0.00464 -0.00062 0.00402 2.08215 A20 2.10657 0.00036 -0.00252 0.00171 -0.00081 2.10577 A21 2.07612 -0.00021 0.00398 -0.00142 0.00256 2.07868 A22 2.10045 -0.00015 -0.00145 -0.00030 -0.00175 2.09870 A23 2.10200 0.00004 0.00138 -0.00089 0.00050 2.10249 A24 2.07020 -0.00019 0.00294 -0.00166 0.00128 2.07147 A25 2.11082 0.00015 -0.00428 0.00253 -0.00175 2.10907 A26 2.17932 0.00397 -0.00034 -0.00094 -0.00129 2.17804 A27 2.31786 0.00267 0.00292 -0.00091 0.00197 2.31983 A28 1.99833 -0.00131 -0.00066 0.00024 -0.00046 1.99786 A29 1.96700 -0.00136 -0.00215 0.00068 -0.00151 1.96549 A30 2.17640 0.00122 0.00481 -0.00186 0.00296 2.17936 A31 2.03741 -0.00071 -0.00448 0.00216 -0.00231 2.03511 A32 2.06843 -0.00053 -0.00013 -0.00044 -0.00057 2.06786 A33 2.09954 0.00022 -0.00038 0.00038 -0.00001 2.09953 A34 2.09405 0.00010 0.00106 -0.00030 0.00075 2.09480 A35 2.08957 -0.00033 -0.00072 -0.00004 -0.00077 2.08880 A36 2.10388 0.00008 0.00049 -0.00009 0.00040 2.10428 A37 2.08563 -0.00004 -0.00030 -0.00002 -0.00032 2.08531 A38 2.09367 -0.00004 -0.00019 0.00011 -0.00008 2.09359 A39 2.08976 -0.00013 0.00003 -0.00015 -0.00012 2.08964 A40 2.09627 0.00006 -0.00041 0.00029 -0.00012 2.09614 A41 2.09712 0.00006 0.00038 -0.00013 0.00025 2.09737 A42 2.09067 0.00002 -0.00038 0.00008 -0.00030 2.09036 A43 2.09927 -0.00003 0.00016 -0.00011 0.00004 2.09931 A44 2.09321 0.00001 0.00024 0.00003 0.00026 2.09348 A45 2.11376 0.00033 0.00037 0.00025 0.00062 2.11438 A46 2.07913 -0.00022 0.00004 -0.00039 -0.00035 2.07878 A47 2.09029 -0.00011 -0.00041 0.00014 -0.00026 2.09002 D1 3.14027 -0.00001 -0.00317 0.00070 -0.00247 3.13780 D2 -1.06904 -0.00002 -0.00223 -0.00031 -0.00254 -1.07158 D3 1.06612 0.00001 -0.00443 0.00200 -0.00243 1.06369 D4 0.00250 -0.00003 0.00056 0.00076 0.00131 0.00382 D5 -3.13092 0.00007 0.00001 0.00161 0.00162 -3.12930 D6 3.13399 0.00000 0.00044 0.00008 0.00052 3.13451 D7 -0.00737 -0.00007 0.00202 -0.00102 0.00099 -0.00638 D8 -0.01604 -0.00009 0.00101 -0.00080 0.00020 -0.01583 D9 3.12579 -0.00017 0.00259 -0.00191 0.00067 3.12646 D10 3.12635 -0.00001 0.00088 -0.00008 0.00079 3.12714 D11 0.00419 0.00001 -0.00119 0.00076 -0.00043 0.00376 D12 -0.00754 0.00008 0.00036 0.00072 0.00108 -0.00646 D13 -3.12971 0.00010 -0.00170 0.00156 -0.00014 -3.12985 D14 0.00924 -0.00007 -0.00005 -0.00095 -0.00100 0.00824 D15 -3.13235 -0.00034 -0.00143 -0.00285 -0.00429 -3.13663 D16 -3.13258 0.00001 -0.00159 0.00013 -0.00146 -3.13404 D17 0.00902 -0.00027 -0.00297 -0.00176 -0.00475 0.00427 D18 0.02072 0.00022 -0.00213 0.00268 0.00055 0.02127 D19 3.04558 -0.00030 0.00090 -0.00246 -0.00154 3.04404 D20 -3.12088 0.00050 -0.00073 0.00457 0.00382 -3.11706 D21 -0.09602 -0.00003 0.00230 -0.00057 0.00173 -0.09428 D22 -0.04445 -0.00024 0.00358 -0.00280 0.00077 -0.04368 D23 3.10667 -0.00016 0.00272 -0.00227 0.00044 3.10711 D24 -3.07289 0.00012 0.00141 0.00200 0.00342 -3.06948 D25 0.07822 0.00019 0.00055 0.00253 0.00309 0.08131 D26 1.06936 0.00180 0.03364 0.00521 0.03885 1.10821 D27 -2.18958 0.00127 0.03655 -0.00002 0.03653 -2.15305 D28 0.03829 0.00010 -0.00271 0.00113 -0.00158 0.03671 D29 -3.12319 0.00008 -0.00052 0.00022 -0.00030 -3.12349 D30 -3.11295 0.00003 -0.00182 0.00059 -0.00123 -3.11418 D31 0.00875 0.00000 0.00038 -0.00032 0.00006 0.00880 D32 0.08082 0.00318 0.00597 0.00508 0.01105 0.09187 D33 -3.05809 0.00229 0.00176 0.00394 0.00570 -3.05239 D34 0.34802 0.00045 -0.02982 -0.00289 -0.03272 0.31531 D35 -2.84107 0.00003 -0.02396 -0.00651 -0.03047 -2.87153 D36 -2.79622 0.00133 -0.02567 -0.00176 -0.02743 -2.82365 D37 0.29788 0.00092 -0.01981 -0.00538 -0.02518 0.27270 D38 3.10576 -0.00025 0.00722 -0.00456 0.00267 3.10844 D39 -0.02654 -0.00007 0.01428 -0.00912 0.00516 -0.02138 D40 0.01245 0.00018 0.00137 -0.00094 0.00042 0.01287 D41 -3.11985 0.00036 0.00842 -0.00551 0.00291 -3.11694 D42 -3.12438 0.00016 -0.00600 0.00479 -0.00119 -3.12558 D43 0.02084 0.00021 -0.00762 0.00544 -0.00216 0.01868 D44 -0.02723 -0.00018 -0.00035 0.00136 0.00101 -0.02622 D45 3.11799 -0.00013 -0.00197 0.00201 0.00004 3.11804 D46 0.00840 -0.00006 -0.00023 -0.00065 -0.00088 0.00752 D47 -3.13210 -0.00001 -0.00091 -0.00083 -0.00174 -3.13384 D48 3.14073 -0.00024 -0.00727 0.00390 -0.00336 3.13737 D49 0.00022 -0.00019 -0.00795 0.00373 -0.00421 -0.00399 D50 -0.01499 -0.00007 -0.00195 0.00185 -0.00010 -0.01508 D51 3.13581 -0.00000 -0.00144 0.00051 -0.00094 3.13487 D52 3.12551 -0.00011 -0.00126 0.00203 0.00076 3.12628 D53 -0.00688 -0.00005 -0.00076 0.00068 -0.00007 -0.00695 D54 0.00039 0.00006 0.00295 -0.00143 0.00152 0.00191 D55 -3.13224 0.00009 0.00178 -0.00081 0.00096 -3.13128 D56 3.13277 -0.00000 0.00244 -0.00008 0.00236 3.13513 D57 0.00014 0.00002 0.00127 0.00053 0.00180 0.00195 D58 0.02098 0.00007 -0.00181 -0.00018 -0.00199 0.01899 D59 -3.12427 0.00001 -0.00018 -0.00084 -0.00102 -3.12528 D60 -3.12955 0.00005 -0.00065 -0.00079 -0.00144 -3.13099 D61 0.00839 -0.00001 0.00098 -0.00145 -0.00046 0.00793 Item Value Threshold Converged? Maximum Force 0.003971 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.132522 0.001800 NO RMS Displacement 0.035518 0.001200 NO Predicted change in Energy=-4.279176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717757 -0.227954 0.372304 2 8 0 -0.262119 0.236897 1.630009 3 6 0 1.043727 0.005022 1.967765 4 6 0 1.972576 -0.657980 1.157228 5 6 0 3.285366 -0.831881 1.600963 6 6 0 3.691402 -0.360138 2.856303 7 6 0 2.741658 0.271669 3.675593 8 6 0 1.441190 0.471090 3.228611 9 1 0 0.709072 0.974042 3.852865 10 1 0 3.038791 0.611631 4.663095 11 7 0 4.979237 -0.627225 3.370539 12 6 0 6.072129 -0.219311 2.848221 13 6 0 6.372722 0.675664 1.702829 14 6 0 5.460745 1.579911 1.127436 15 6 0 5.856946 2.404806 0.077505 16 6 0 7.159887 2.340292 -0.424423 17 6 0 8.076988 1.454567 0.142974 18 6 0 7.686540 0.639781 1.203716 19 1 0 8.405875 -0.039536 1.655704 20 1 0 9.094883 1.403853 -0.233831 21 1 0 7.459128 2.983073 -1.248029 22 1 0 5.143951 3.103302 -0.352147 23 1 0 4.449124 1.644629 1.507643 24 1 0 6.977751 -0.597690 3.336514 25 1 0 4.003842 -1.342780 0.966858 26 1 0 1.689761 -1.041608 0.183133 27 1 0 -1.770441 0.055017 0.310177 28 1 0 -0.168870 0.239241 -0.457038 29 1 0 -0.631540 -1.319890 0.287247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416162 0.000000 3 C 2.388012 1.368605 0.000000 4 C 2.835299 2.453200 1.399751 0.000000 5 C 4.230759 3.705102 2.420723 1.396625 0.000000 6 C 5.062451 4.182174 2.816563 2.435145 1.401173 7 C 4.809251 3.634322 2.422962 2.792472 2.411956 8 C 3.648042 2.347687 1.401759 2.418223 2.783516 9 H 3.949043 2.535287 2.145832 3.395055 3.869071 10 H 5.764325 4.498449 3.407794 3.878123 3.394287 11 N 6.450160 5.589988 4.225606 3.733591 2.458146 12 C 7.227225 6.466441 5.109829 4.456256 3.113991 13 C 7.270606 6.649732 5.377559 4.630072 3.437271 14 C 6.481704 5.899783 4.764082 4.144438 3.282261 15 C 7.088374 6.674807 5.700800 5.063081 4.405688 16 C 8.323938 7.983179 6.970185 6.196729 5.401554 17 C 8.957177 8.557728 7.409306 6.538762 5.505744 18 C 8.489783 7.970271 6.716670 5.859669 4.657673 19 H 9.215383 8.672439 7.368894 6.482152 5.181739 20 H 9.965847 9.611929 8.463149 7.544101 6.489643 21 H 8.932952 8.685750 7.769652 7.010334 6.331739 22 H 6.780983 6.432015 5.638544 5.146171 4.770182 23 H 5.611793 4.918587 3.807460 3.399719 2.737908 24 H 8.254944 7.484946 6.119590 5.459369 4.086648 25 H 4.887722 4.597127 3.403038 2.152030 1.085963 26 H 2.548325 2.745517 2.167420 1.084443 2.144804 27 H 1.091822 2.012479 3.266441 3.903336 5.292816 28 H 1.098798 2.089131 2.721199 2.827835 4.161060 29 H 1.098632 2.088795 2.717729 2.824254 4.160066 6 7 8 9 10 6 C 0.000000 7 C 1.404432 0.000000 8 C 2.427552 1.389525 0.000000 9 H 3.415767 2.157814 1.085656 0.000000 10 H 2.152843 1.085828 2.151703 2.493071 0.000000 11 N 1.412194 2.430602 3.707320 4.585957 2.640227 12 C 2.384902 3.466647 4.697547 5.585318 3.631167 13 C 3.097235 4.152063 5.166224 6.065362 4.458966 14 C 3.143779 3.949434 4.669181 5.511210 4.393668 15 C 4.478416 5.215508 5.759134 6.542250 5.673192 16 C 5.485059 6.372604 7.038613 7.859698 6.771599 17 C 5.467054 6.507257 7.383916 8.263195 6.820958 18 C 4.437567 5.540535 6.567576 7.470929 5.793934 19 H 4.875498 6.021641 7.158326 8.068187 6.186600 20 H 6.469792 7.545125 8.452076 9.338504 7.828395 21 H 6.497566 7.338139 7.909864 8.695895 7.752710 22 H 4.939582 5.478307 5.784532 6.471788 5.982707 23 H 2.532215 3.082282 3.658769 4.465170 3.607354 24 H 3.329733 4.337655 5.639810 6.483310 4.328705 25 H 2.152489 3.396586 3.869476 4.955019 4.291063 26 H 3.408344 3.876656 3.409543 4.300178 4.962172 27 H 6.040434 5.633116 4.359466 4.420772 6.510486 28 H 5.122421 5.054787 4.028655 4.459370 6.053390 29 H 5.119473 5.039088 4.019383 4.446683 6.029108 11 12 13 14 15 11 N 0.000000 12 C 1.278132 0.000000 13 C 2.533886 1.484338 0.000000 14 C 3.183522 2.563609 1.407282 0.000000 15 C 4.561541 3.822193 2.428504 1.392760 0.000000 16 C 5.288018 4.294763 2.813506 2.423537 1.397766 17 C 4.934278 3.760278 2.438106 2.798143 2.415746 18 C 3.691871 2.459422 1.405887 2.417400 2.780481 19 H 3.876582 2.626935 2.155793 3.402274 3.868146 20 H 5.835693 4.612023 3.419222 3.884715 3.403392 21 H 6.365162 5.381292 3.900254 3.406646 2.158338 22 H 5.272794 4.705702 3.409726 2.147148 1.086674 23 H 2.985418 2.811684 2.162688 1.082646 2.145956 24 H 1.999023 1.096245 2.157873 3.453010 4.570812 25 H 2.690928 3.013224 3.198025 3.269629 4.274265 26 H 4.599122 5.194614 5.214271 4.688751 5.408730 27 H 7.442407 8.247595 8.284672 7.435272 7.984527 28 H 6.473339 7.077081 6.902747 6.000044 6.425408 29 H 6.439509 7.260098 7.419285 6.799316 7.484504 16 17 18 19 20 16 C 0.000000 17 C 1.395537 0.000000 18 C 2.412455 1.393377 0.000000 19 H 3.397498 2.151479 1.087753 0.000000 20 H 2.158114 1.086584 2.152622 2.475570 0.000000 21 H 1.086757 2.157075 3.399087 4.296994 2.489625 22 H 2.156712 3.400908 3.867092 4.954699 4.302556 23 H 3.400745 3.880702 3.403373 4.302814 4.967272 24 H 4.775935 3.952060 2.565646 2.275126 4.608230 25 H 5.045920 5.009437 4.189142 4.642290 5.907991 26 H 6.459772 6.857782 6.311103 6.948295 7.809608 27 H 9.247318 9.947792 9.517082 10.265320 10.962234 28 H 7.624052 8.356507 8.039030 8.835590 9.339340 29 H 8.637693 9.140946 8.594805 9.229672 10.114030 21 22 23 24 25 21 H 0.000000 22 H 2.485378 0.000000 23 H 4.294798 2.463602 0.000000 24 H 5.837090 5.537724 3.842749 0.000000 25 H 5.963031 4.775696 3.068442 3.874863 0.000000 26 H 7.178571 5.422014 4.072380 6.172821 2.461687 27 H 9.807470 7.585482 6.530220 9.279850 5.977241 28 H 8.144976 6.036549 5.211618 8.134230 4.684207 29 H 9.291473 7.302722 6.007569 8.229272 4.684993 26 27 28 29 26 H 0.000000 27 H 3.632042 0.000000 28 H 2.346253 1.785382 0.000000 29 H 2.340239 1.785495 1.788551 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 4.498944 -1.781203 -0.568946 2 8 0 4.126952 -0.773776 0.354215 3 6 0 2.952090 -0.105470 0.139403 4 6 0 2.080399 -0.345976 -0.929062 5 6 0 0.900849 0.392705 -1.045557 6 6 0 0.575249 1.384785 -0.111187 7 6 0 1.474740 1.641846 0.936317 8 6 0 2.636690 0.892077 1.072330 9 1 0 3.325853 1.077062 1.890550 10 1 0 1.246584 2.430780 1.646635 11 7 0 -0.551768 2.219846 -0.274884 12 6 0 -1.763915 1.814689 -0.287971 13 6 0 -2.389016 0.488810 -0.054405 14 6 0 -1.765007 -0.591308 0.597054 15 6 0 -2.455972 -1.783422 0.800062 16 6 0 -3.772501 -1.926940 0.352954 17 6 0 -4.406321 -0.860639 -0.286418 18 6 0 -3.721585 0.337933 -0.476323 19 1 0 -4.220969 1.173900 -0.961072 20 1 0 -5.432756 -0.959121 -0.629050 21 1 0 -4.302433 -2.862672 0.509850 22 1 0 -1.963732 -2.606485 1.311066 23 1 0 -0.747077 -0.494441 0.952805 24 1 0 -2.500819 2.594226 -0.513907 25 1 0 0.225252 0.199550 -1.873551 26 1 0 2.305364 -1.101629 -1.673639 27 1 0 5.453969 -2.175270 -0.215794 28 1 0 3.762040 -2.595643 -0.600828 29 1 0 4.627624 -1.376311 -1.582107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0892681 0.2747533 0.2387644 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 977.5045930800 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006620 0.001103 -0.000771 Ang= -0.77 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) = -671.262976084 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000155884 -0.000099879 -0.000322806 2 8 -0.000049711 0.000194640 0.000265659 3 6 0.000006983 -0.000308054 -0.000549533 4 6 -0.000268266 0.000055534 -0.000067469 5 6 -0.000889839 0.000134784 0.000265501 6 6 0.002969037 -0.001928703 -0.000848382 7 6 -0.001605022 0.000337475 -0.000017040 8 6 0.000982779 0.000157362 0.000945654 9 1 -0.000219041 -0.000049036 -0.000192093 10 1 0.000160807 -0.000046962 0.000006146 11 7 -0.001597906 0.001896690 0.000484041 12 6 0.000255501 -0.000871029 -0.000808461 13 6 -0.000035544 -0.000286246 0.000349755 14 6 0.000411309 0.000566004 0.000155170 15 6 -0.000063022 0.000016251 0.000041167 16 6 0.000023089 0.000032585 -0.000059400 17 6 -0.000063798 -0.000083603 0.000106887 18 6 0.000049910 0.000317065 -0.000204973 19 1 -0.000038548 -0.000083943 -0.000013580 20 1 0.000010148 0.000009487 -0.000001389 21 1 0.000019806 -0.000006174 0.000022661 22 1 -0.000000284 0.000018888 0.000009512 23 1 0.000143120 0.000218699 -0.000005898 24 1 -0.000022999 0.000146733 0.000100396 25 1 -0.000173738 -0.000347067 0.000129090 26 1 0.000149392 -0.000016144 0.000113078 27 1 0.000013672 -0.000004737 0.000006975 28 1 -0.000000351 0.000008237 0.000048874 29 1 -0.000011600 0.000021142 0.000040460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969037 RMS 0.000573660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002931454 RMS 0.000490401 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 6 7 8 9 10 DE= -6.45D-05 DEPred=-4.28D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 2.3411D+00 2.4584D-01 Trust test= 1.51D+00 RLast= 8.19D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00521 0.01033 0.01459 0.01852 0.02073 Eigenvalues --- 0.02099 0.02119 0.02124 0.02132 0.02140 Eigenvalues --- 0.02148 0.02153 0.02159 0.02164 0.02169 Eigenvalues --- 0.02173 0.02180 0.02186 0.02193 0.02213 Eigenvalues --- 0.02253 0.02286 0.04118 0.08963 0.10102 Eigenvalues --- 0.10632 0.15779 0.15937 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16037 Eigenvalues --- 0.16082 0.16120 0.16175 0.16508 0.21501 Eigenvalues --- 0.21997 0.22008 0.22735 0.23142 0.23393 Eigenvalues --- 0.24010 0.24791 0.24990 0.25465 0.33723 Eigenvalues --- 0.33959 0.34051 0.34480 0.34727 0.35078 Eigenvalues --- 0.35193 0.35194 0.35210 0.35328 0.35424 Eigenvalues --- 0.35531 0.35788 0.35841 0.37387 0.41765 Eigenvalues --- 0.41938 0.42190 0.42661 0.44163 0.45302 Eigenvalues --- 0.45523 0.45697 0.45930 0.46406 0.46629 Eigenvalues --- 0.47287 0.47635 0.51928 0.62377 0.74003 Eigenvalues --- 1.09816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.46157266D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80446 -0.89324 -0.08261 0.18201 -0.01062 Iteration 1 RMS(Cart)= 0.02765229 RMS(Int)= 0.00016241 Iteration 2 RMS(Cart)= 0.00030917 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67616 0.00027 -0.00083 0.00080 -0.00003 2.67613 R2 2.06325 -0.00001 -0.00007 0.00016 0.00010 2.06334 R3 2.07643 -0.00003 0.00033 -0.00022 0.00011 2.07654 R4 2.07611 -0.00003 0.00026 -0.00016 0.00009 2.07621 R5 2.58629 0.00021 -0.00015 0.00047 0.00032 2.58661 R6 2.64515 -0.00017 0.00007 -0.00042 -0.00035 2.64480 R7 2.64894 0.00037 -0.00059 0.00077 0.00018 2.64912 R8 2.63924 0.00014 -0.00046 0.00032 -0.00015 2.63909 R9 2.04930 -0.00013 0.00013 -0.00008 0.00005 2.04935 R10 2.64783 0.00021 0.00096 -0.00026 0.00071 2.64854 R11 2.05217 -0.00003 -0.00023 0.00027 0.00004 2.05221 R12 2.65399 0.00099 -0.00080 0.00149 0.00069 2.65469 R13 2.66866 -0.00112 0.00004 -0.00202 -0.00197 2.66669 R14 2.62582 -0.00065 0.00078 -0.00094 -0.00017 2.62566 R15 2.05192 0.00003 -0.00010 0.00019 0.00009 2.05201 R16 2.05159 0.00001 -0.00002 0.00003 0.00001 2.05160 R17 2.41532 0.00071 -0.00021 0.00019 -0.00002 2.41530 R18 2.80499 0.00022 -0.00077 -0.00024 -0.00101 2.80398 R19 2.07160 -0.00002 0.00026 -0.00010 0.00016 2.07176 R20 2.65938 0.00020 -0.00015 0.00039 0.00023 2.65961 R21 2.65674 0.00009 0.00062 -0.00001 0.00060 2.65734 R22 2.63194 -0.00000 0.00011 -0.00002 0.00008 2.63202 R23 2.04590 -0.00012 0.00008 -0.00023 -0.00015 2.04575 R24 2.64140 -0.00005 -0.00010 -0.00008 -0.00018 2.64122 R25 2.05352 0.00001 0.00000 -0.00001 -0.00001 2.05351 R26 2.63718 -0.00007 0.00009 0.00007 0.00016 2.63735 R27 2.05367 -0.00002 -0.00002 -0.00001 -0.00003 2.05364 R28 2.63310 -0.00011 -0.00026 -0.00024 -0.00050 2.63260 R29 2.05335 0.00001 -0.00001 0.00000 -0.00001 2.05334 R30 2.05556 0.00002 -0.00009 0.00010 0.00001 2.05557 A1 1.85008 0.00000 -0.00046 0.00163 0.00116 1.85125 A2 1.94984 -0.00004 0.00061 -0.00077 -0.00016 1.94968 A3 1.94954 -0.00004 0.00068 -0.00086 -0.00018 1.94936 A4 1.90549 0.00002 -0.00021 0.00005 -0.00016 1.90533 A5 1.90588 0.00001 -0.00029 0.00008 -0.00022 1.90567 A6 1.90177 0.00005 -0.00035 -0.00007 -0.00042 1.90135 A7 2.06071 0.00015 -0.00204 0.00132 -0.00072 2.05999 A8 2.17791 0.00028 -0.00002 0.00020 0.00018 2.17808 A9 2.02216 -0.00017 0.00012 0.00006 0.00018 2.02233 A10 2.08309 -0.00011 -0.00010 -0.00025 -0.00035 2.08274 A11 2.09295 0.00007 0.00004 0.00004 0.00008 2.09303 A12 2.11138 0.00010 -0.00059 0.00062 0.00004 2.11142 A13 2.07885 -0.00017 0.00055 -0.00067 -0.00012 2.07873 A14 2.11194 0.00033 0.00013 0.00063 0.00076 2.11270 A15 2.08857 -0.00024 0.00004 -0.00016 -0.00012 2.08845 A16 2.08267 -0.00009 -0.00017 -0.00048 -0.00065 2.08202 A17 2.06933 -0.00075 -0.00024 -0.00099 -0.00123 2.06810 A18 2.12566 0.00140 -0.00210 0.00092 -0.00118 2.12448 A19 2.08215 -0.00069 0.00205 0.00025 0.00231 2.08445 A20 2.10577 0.00041 -0.00005 0.00046 0.00042 2.10618 A21 2.07868 -0.00037 0.00113 -0.00099 0.00014 2.07882 A22 2.09870 -0.00004 -0.00108 0.00052 -0.00056 2.09814 A23 2.10249 0.00004 0.00021 0.00011 0.00033 2.10282 A24 2.07147 -0.00032 0.00034 -0.00106 -0.00072 2.07075 A25 2.10907 0.00028 -0.00054 0.00095 0.00040 2.10948 A26 2.17804 0.00293 0.00034 0.00208 0.00242 2.18046 A27 2.31983 0.00170 0.00135 0.00047 0.00181 2.32164 A28 1.99786 -0.00085 -0.00016 -0.00035 -0.00052 1.99734 A29 1.96549 -0.00085 -0.00121 -0.00012 -0.00134 1.96415 A30 2.17936 0.00067 0.00150 0.00013 0.00163 2.18100 A31 2.03511 -0.00030 -0.00092 0.00007 -0.00085 2.03426 A32 2.06786 -0.00038 -0.00058 -0.00032 -0.00090 2.06696 A33 2.09953 0.00018 0.00016 0.00020 0.00036 2.09989 A34 2.09480 0.00004 0.00036 0.00015 0.00051 2.09531 A35 2.08880 -0.00022 -0.00054 -0.00035 -0.00089 2.08791 A36 2.10428 0.00002 0.00024 -0.00008 0.00016 2.10444 A37 2.08531 -0.00001 -0.00018 0.00000 -0.00017 2.08514 A38 2.09359 -0.00001 -0.00006 0.00008 0.00002 2.09361 A39 2.08964 -0.00008 -0.00016 -0.00006 -0.00022 2.08942 A40 2.09614 0.00006 0.00000 0.00012 0.00013 2.09627 A41 2.09737 0.00002 0.00016 -0.00007 0.00010 2.09746 A42 2.09036 0.00005 -0.00014 0.00013 -0.00001 2.09036 A43 2.09931 -0.00003 -0.00004 -0.00001 -0.00005 2.09927 A44 2.09348 -0.00002 0.00018 -0.00013 0.00005 2.09353 A45 2.11438 0.00022 0.00050 0.00013 0.00063 2.11501 A46 2.07878 -0.00016 -0.00038 -0.00017 -0.00055 2.07823 A47 2.09002 -0.00007 -0.00011 0.00004 -0.00008 2.08994 D1 3.13780 0.00000 -0.00140 0.00030 -0.00110 3.13671 D2 -1.07158 0.00001 -0.00161 0.00094 -0.00067 -1.07225 D3 1.06369 0.00002 -0.00114 -0.00032 -0.00145 1.06224 D4 0.00382 -0.00000 0.00093 0.00130 0.00222 0.00604 D5 -3.12930 0.00005 0.00141 0.00028 0.00169 -3.12761 D6 3.13451 -0.00001 0.00024 -0.00090 -0.00066 3.13386 D7 -0.00638 -0.00007 0.00031 -0.00090 -0.00059 -0.00697 D8 -0.01583 -0.00006 -0.00025 0.00015 -0.00010 -0.01593 D9 3.12646 -0.00013 -0.00018 0.00015 -0.00003 3.12643 D10 3.12714 0.00000 0.00053 0.00083 0.00136 3.12850 D11 0.00376 0.00002 -0.00005 0.00082 0.00077 0.00453 D12 -0.00646 0.00005 0.00098 -0.00012 0.00085 -0.00561 D13 -3.12985 0.00007 0.00040 -0.00014 0.00026 -3.12958 D14 0.00824 -0.00005 -0.00069 0.00002 -0.00067 0.00757 D15 -3.13663 -0.00023 -0.00386 -0.00016 -0.00402 -3.14066 D16 -3.13404 0.00001 -0.00076 0.00002 -0.00074 -3.13478 D17 0.00427 -0.00017 -0.00393 -0.00016 -0.00409 0.00018 D18 0.02127 0.00016 0.00091 -0.00024 0.00067 0.02194 D19 3.04404 -0.00020 -0.00177 0.00156 -0.00019 3.04385 D20 -3.11706 0.00034 0.00407 -0.00006 0.00400 -3.11305 D21 -0.09428 -0.00002 0.00139 0.00174 0.00314 -0.09114 D22 -0.04368 -0.00017 -0.00017 0.00027 0.00009 -0.04359 D23 3.10711 -0.00011 -0.00030 0.00069 0.00038 3.10750 D24 -3.06948 0.00003 0.00269 -0.00154 0.00117 -3.06831 D25 0.08131 0.00010 0.00257 -0.00112 0.00146 0.08278 D26 1.10821 0.00124 0.02134 0.00058 0.02192 1.13013 D27 -2.15305 0.00087 0.01850 0.00231 0.02081 -2.13224 D28 0.03671 0.00008 -0.00075 -0.00008 -0.00083 0.03589 D29 -3.12349 0.00006 -0.00016 -0.00008 -0.00024 -3.12372 D30 -3.11418 0.00001 -0.00061 -0.00051 -0.00112 -3.11530 D31 0.00880 -0.00001 -0.00002 -0.00051 -0.00053 0.00827 D32 0.09187 0.00220 0.01172 0.00144 0.01317 0.10504 D33 -3.05239 0.00149 0.00254 0.00045 0.00299 -3.04940 D34 0.31531 0.00039 -0.02537 0.00149 -0.02387 0.29143 D35 -2.87153 0.00006 -0.02504 -0.00178 -0.02682 -2.89835 D36 -2.82365 0.00109 -0.01632 0.00247 -0.01385 -2.83749 D37 0.27270 0.00076 -0.01599 -0.00081 -0.01679 0.25590 D38 3.10844 -0.00022 0.00051 -0.00359 -0.00309 3.10535 D39 -0.02138 -0.00011 0.00089 -0.00286 -0.00198 -0.02336 D40 0.01287 0.00012 0.00017 -0.00027 -0.00010 0.01278 D41 -3.11694 0.00022 0.00055 0.00046 0.00101 -3.11593 D42 -3.12558 0.00015 0.00059 0.00280 0.00337 -3.12220 D43 0.01868 0.00021 0.00004 0.00354 0.00357 0.02224 D44 -0.02622 -0.00013 0.00094 -0.00025 0.00069 -0.02552 D45 3.11804 -0.00007 0.00040 0.00049 0.00089 3.11893 D46 0.00752 -0.00003 -0.00087 0.00042 -0.00045 0.00707 D47 -3.13384 0.00001 -0.00162 0.00126 -0.00036 -3.13420 D48 3.13737 -0.00014 -0.00124 -0.00030 -0.00154 3.13583 D49 -0.00399 -0.00009 -0.00199 0.00054 -0.00146 -0.00545 D50 -0.01508 -0.00004 0.00044 -0.00006 0.00039 -0.01470 D51 3.13487 0.00002 -0.00062 0.00087 0.00026 3.13513 D52 3.12628 -0.00009 0.00120 -0.00090 0.00030 3.12658 D53 -0.00695 -0.00003 0.00014 0.00003 0.00017 -0.00678 D54 0.00191 0.00002 0.00067 -0.00045 0.00021 0.00212 D55 -3.13128 0.00005 0.00044 -0.00007 0.00036 -3.13092 D56 3.13513 -0.00003 0.00173 -0.00139 0.00034 3.13547 D57 0.00195 -0.00001 0.00150 -0.00100 0.00049 0.00244 D58 0.01899 0.00007 -0.00137 0.00062 -0.00075 0.01823 D59 -3.12528 0.00001 -0.00082 -0.00013 -0.00095 -3.12623 D60 -3.13099 0.00004 -0.00114 0.00024 -0.00090 -3.13189 D61 0.00793 -0.00002 -0.00059 -0.00051 -0.00110 0.00683 Item Value Threshold Converged? Maximum Force 0.002931 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.090795 0.001800 NO RMS Displacement 0.027729 0.001200 NO Predicted change in Energy=-2.667546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735672 -0.235394 0.386331 2 8 0 -0.267164 0.248847 1.631919 3 6 0 1.038408 0.008592 1.965535 4 6 0 1.954888 -0.678233 1.161096 5 6 0 3.268656 -0.857989 1.599326 6 6 0 3.689200 -0.367944 2.843244 7 6 0 2.750821 0.288235 3.657084 8 6 0 1.449392 0.492497 3.215387 9 1 0 0.726274 1.013773 3.835088 10 1 0 3.057694 0.643570 4.636213 11 7 0 4.977143 -0.640715 3.351319 12 6 0 6.071019 -0.237115 2.827732 13 6 0 6.376465 0.669473 1.693505 14 6 0 5.465489 1.573285 1.115546 15 6 0 5.868826 2.411830 0.079176 16 6 0 7.178422 2.362396 -0.406625 17 6 0 8.094778 1.477434 0.163374 18 6 0 7.696776 0.648646 1.210020 19 1 0 8.415104 -0.030719 1.663548 20 1 0 9.117873 1.438440 -0.200507 21 1 0 7.483315 3.015949 -1.219590 22 1 0 5.155975 3.109287 -0.352392 23 1 0 4.448892 1.628207 1.483599 24 1 0 6.975431 -0.623843 3.311899 25 1 0 3.976487 -1.390827 0.971301 26 1 0 1.661770 -1.076051 0.195751 27 1 0 -1.785981 0.056484 0.324315 28 1 0 -0.187146 0.209984 -0.455241 29 1 0 -0.660571 -1.329605 0.321809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416149 0.000000 3 C 2.387630 1.368774 0.000000 4 C 2.834693 2.453297 1.399566 0.000000 5 C 4.230087 3.705155 2.420553 1.396548 0.000000 6 C 5.062952 4.183367 2.817596 2.435927 1.401546 7 C 4.809121 3.634704 2.423199 2.792404 2.411711 8 C 3.647998 2.348042 1.401856 2.417901 2.783018 9 H 3.948624 2.534953 2.145471 3.394497 3.868570 10 H 5.764000 4.498474 3.407819 3.878116 3.394387 11 N 6.449163 5.590207 4.225592 3.732628 2.456748 12 C 7.231285 6.468283 5.111841 4.462599 3.122131 13 C 7.287659 6.657216 5.385686 4.652968 3.464171 14 C 6.500575 5.906275 4.771769 4.170818 3.312282 15 C 7.121905 6.688787 5.715491 5.102739 4.445610 16 C 8.367208 8.003718 6.990515 6.244076 5.448026 17 C 8.997796 8.578352 7.429511 6.583358 5.550460 18 C 8.518578 7.985123 6.731592 5.893410 4.693586 19 H 9.241747 8.686825 7.382979 6.511998 5.212909 20 H 10.011915 9.635966 8.486103 7.592274 6.536537 21 H 8.983427 8.709643 7.792691 7.062447 6.380990 22 H 6.814992 6.444381 5.651677 5.184874 4.807334 23 H 5.617536 4.915874 3.806155 3.412292 2.754546 24 H 8.256570 7.485927 6.120531 5.462120 4.089976 25 H 4.886887 4.597121 3.402820 2.151901 1.085982 26 H 2.547696 2.745673 2.167295 1.084467 2.144682 27 H 1.091873 2.013364 3.266967 3.903090 5.292568 28 H 1.098857 2.089055 2.720790 2.826621 4.159854 29 H 1.098682 2.088700 2.716457 2.822998 4.158522 6 7 8 9 10 6 C 0.000000 7 C 1.404799 0.000000 8 C 2.428084 1.389437 0.000000 9 H 3.416405 2.157980 1.085659 0.000000 10 H 2.153299 1.085877 2.151327 2.492863 0.000000 11 N 1.411149 2.431656 3.707786 4.587074 2.642844 12 C 2.385460 3.462301 4.694896 5.580840 3.623028 13 C 3.101536 4.140807 5.159796 6.052237 4.435588 14 C 3.147779 3.934487 4.659020 5.492642 4.365425 15 C 4.485307 5.199330 5.749005 6.519760 5.638776 16 C 5.494640 6.357635 7.031165 7.838439 6.735353 17 C 5.476882 6.494465 7.378756 8.245684 6.787771 18 C 4.445396 5.529963 6.563208 7.457359 5.767140 19 H 4.882578 6.013320 7.155635 8.057583 6.163866 20 H 6.480581 7.532817 8.448003 9.321228 7.794321 21 H 6.507892 7.322491 7.902219 8.672720 7.713931 22 H 4.945164 5.460677 5.771949 6.445806 5.947161 23 H 2.531874 3.066433 3.644988 4.445775 3.583841 24 H 3.329330 4.335709 5.638496 6.481317 4.325368 25 H 2.152439 3.396312 3.868985 4.954519 4.291216 26 H 3.408975 3.876614 3.409348 4.299686 4.962198 27 H 6.041750 5.634148 4.360739 4.421918 6.511399 28 H 5.122505 5.054600 4.028844 4.459522 6.053089 29 H 5.118880 5.037763 4.018058 4.444985 6.027686 11 12 13 14 15 11 N 0.000000 12 C 1.278123 0.000000 13 C 2.534372 1.483804 0.000000 14 C 3.184172 2.564332 1.407405 0.000000 15 C 4.562899 3.822611 2.428901 1.392804 0.000000 16 C 5.290221 4.294749 2.814190 2.423601 1.397672 17 C 4.936516 3.759533 2.438586 2.798032 2.415584 18 C 3.693781 2.458588 1.406205 2.417132 2.780113 19 H 3.878175 2.625388 2.155740 3.401965 3.867792 20 H 5.838150 4.610970 3.419636 3.884597 3.403237 21 H 6.367518 5.381247 3.900921 3.406723 2.158316 22 H 5.273705 4.706262 3.409982 2.147078 1.086670 23 H 2.985872 2.813791 2.163046 1.082565 2.145385 24 H 1.998748 1.096329 2.156531 3.454166 4.570600 25 H 2.688580 3.027284 3.244427 3.320225 4.340164 26 H 4.597698 5.203135 5.245805 4.725810 5.466097 27 H 7.442357 8.251408 8.299154 7.450539 8.012728 28 H 6.471744 7.081132 6.921648 6.023142 6.465950 29 H 6.437105 7.265500 7.442966 6.825350 7.529291 16 17 18 19 20 16 C 0.000000 17 C 1.395624 0.000000 18 C 2.412296 1.393113 0.000000 19 H 3.397352 2.151199 1.087759 0.000000 20 H 2.158159 1.086579 2.152412 2.475281 0.000000 21 H 1.086739 2.157198 3.398925 4.296848 2.489747 22 H 2.156636 3.400811 3.866724 4.954349 4.302491 23 H 3.400340 3.880491 3.403401 4.302935 4.967052 24 H 4.773494 3.947342 2.560754 2.267491 4.602180 25 H 5.122279 5.083304 4.249351 4.693657 5.984290 26 H 6.528340 6.921338 6.358036 6.989611 7.878652 27 H 9.285042 9.983706 9.542421 10.288988 11.003602 28 H 7.673775 8.401153 8.069804 8.862613 9.389215 29 H 8.695476 9.195689 8.634098 9.265811 10.176092 21 22 23 24 25 21 H 0.000000 22 H 2.485409 0.000000 23 H 4.294273 2.462605 0.000000 24 H 5.834417 5.538384 3.846792 0.000000 25 H 6.042972 4.836774 3.098416 3.880763 0.000000 26 H 7.255208 5.479689 4.091408 6.176558 2.461398 27 H 9.852001 7.613691 6.533597 9.281747 5.976566 28 H 8.203270 6.079924 5.221427 8.135669 4.683317 29 H 9.358559 7.347824 6.017061 8.230873 4.682724 26 27 28 29 26 H 0.000000 27 H 3.631274 0.000000 28 H 2.344390 1.785369 0.000000 29 H 2.339540 1.785440 1.788372 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 4.523463 -1.755810 -0.580128 2 8 0 4.130662 -0.776977 0.364897 3 6 0 2.957017 -0.107141 0.147139 4 6 0 2.105314 -0.321685 -0.942522 5 6 0 0.924812 0.415226 -1.059656 6 6 0 0.577123 1.380038 -0.104363 7 6 0 1.457597 1.611549 0.965511 8 6 0 2.620635 0.863536 1.100991 9 1 0 3.294947 1.028630 1.935678 10 1 0 1.213604 2.379138 1.693800 11 7 0 -0.550127 2.213144 -0.267406 12 6 0 -1.762078 1.808000 -0.292517 13 6 0 -2.391983 0.484396 -0.062373 14 6 0 -1.769385 -0.605220 0.574726 15 6 0 -2.467549 -1.793050 0.778511 16 6 0 -3.790545 -1.923123 0.346944 17 6 0 -4.423274 -0.847543 -0.277993 18 6 0 -3.730963 0.346166 -0.469112 19 1 0 -4.229044 1.188950 -0.943296 20 1 0 -5.454734 -0.935295 -0.608210 21 1 0 -4.326185 -2.855466 0.504518 22 1 0 -1.975662 -2.623310 1.278080 23 1 0 -0.746968 -0.519375 0.920040 24 1 0 -2.496950 2.589420 -0.518976 25 1 0 0.266629 0.244665 -1.906450 26 1 0 2.346500 -1.055862 -1.703365 27 1 0 5.474067 -2.156727 -0.222632 28 1 0 3.790676 -2.571788 -0.648618 29 1 0 4.667606 -1.321216 -1.578853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0947997 0.2729712 0.2380901 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 976.8701148036 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 -0.005127 0.000966 -0.000224 Ang= -0.60 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) = -671.263018522 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000091298 -0.000164316 -0.000409041 2 8 -0.000104321 0.000154839 0.000235770 3 6 0.000033035 -0.000226973 -0.000469245 4 6 -0.000369370 0.000092897 -0.000091621 5 6 -0.000389200 0.000158171 0.000450996 6 6 0.002117422 -0.001474898 -0.001130127 7 6 -0.001361744 0.000353761 0.000078826 8 6 0.000837052 0.000116539 0.000750902 9 1 -0.000164951 -0.000025805 -0.000133647 10 1 0.000156308 -0.000062442 -0.000000770 11 7 -0.001079843 0.001214765 0.000238037 12 6 0.000172016 -0.000475841 -0.000170716 13 6 0.000063949 -0.000188136 -0.000043952 14 6 0.000263163 0.000438048 0.000228244 15 6 -0.000064052 -0.000014059 0.000019112 16 6 0.000036005 -0.000009335 -0.000020331 17 6 -0.000050415 0.000005537 0.000008727 18 6 -0.000074978 0.000084082 -0.000107840 19 1 -0.000008068 -0.000049199 -0.000008520 20 1 0.000006146 -0.000011449 -0.000012647 21 1 0.000025842 0.000003314 0.000022223 22 1 -0.000000482 0.000017378 0.000016349 23 1 0.000023017 0.000067154 0.000032026 24 1 -0.000063485 0.000140120 0.000106074 25 1 -0.000086011 -0.000210442 0.000050096 26 1 0.000177314 -0.000029825 0.000142308 27 1 0.000057998 0.000043154 0.000111502 28 1 -0.000031703 0.000015661 0.000061312 29 1 -0.000029349 0.000037298 0.000045952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117422 RMS 0.000427827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505679 RMS 0.000299499 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 6 7 8 9 10 11 DE= -4.24D-05 DEPred=-2.67D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 2.3411D+00 1.6506D-01 Trust test= 1.59D+00 RLast= 5.50D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00504 0.01151 0.01459 0.01854 0.02069 Eigenvalues --- 0.02093 0.02104 0.02125 0.02132 0.02140 Eigenvalues --- 0.02147 0.02153 0.02156 0.02161 0.02167 Eigenvalues --- 0.02173 0.02179 0.02187 0.02197 0.02208 Eigenvalues --- 0.02252 0.02281 0.04151 0.08350 0.10123 Eigenvalues --- 0.10625 0.15614 0.15978 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16040 Eigenvalues --- 0.16060 0.16119 0.16136 0.16722 0.21574 Eigenvalues --- 0.21998 0.22014 0.22757 0.23061 0.23548 Eigenvalues --- 0.24039 0.24508 0.25029 0.26367 0.33698 Eigenvalues --- 0.33960 0.34051 0.34340 0.34723 0.35048 Eigenvalues --- 0.35085 0.35193 0.35195 0.35211 0.35345 Eigenvalues --- 0.35426 0.35572 0.35845 0.37496 0.41034 Eigenvalues --- 0.41798 0.42042 0.42223 0.42909 0.44981 Eigenvalues --- 0.45521 0.45701 0.45929 0.46153 0.46623 Eigenvalues --- 0.47292 0.47654 0.51319 0.63371 0.64168 Eigenvalues --- 0.83558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.36539132D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52145 -0.31571 -0.68728 0.39485 0.19748 RFO-DIIS coefs: -0.11078 Iteration 1 RMS(Cart)= 0.01674156 RMS(Int)= 0.00007654 Iteration 2 RMS(Cart)= 0.00012105 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67613 0.00022 -0.00012 0.00055 0.00042 2.67656 R2 2.06334 -0.00005 -0.00012 0.00003 -0.00009 2.06325 R3 2.07654 -0.00006 -0.00002 -0.00007 -0.00010 2.07644 R4 2.07621 -0.00004 -0.00001 -0.00005 -0.00006 2.07615 R5 2.58661 0.00019 0.00013 0.00015 0.00029 2.58690 R6 2.64480 -0.00009 0.00007 -0.00080 -0.00073 2.64407 R7 2.64912 0.00031 0.00020 0.00069 0.00088 2.65001 R8 2.63909 0.00025 0.00005 0.00045 0.00051 2.63960 R9 2.04935 -0.00016 -0.00041 0.00019 -0.00022 2.04913 R10 2.64854 -0.00013 -0.00023 0.00006 -0.00017 2.64837 R11 2.05221 0.00002 0.00037 -0.00016 0.00020 2.05241 R12 2.65469 0.00082 0.00153 0.00045 0.00198 2.65667 R13 2.66669 -0.00081 -0.00234 -0.00080 -0.00315 2.66354 R14 2.62566 -0.00062 -0.00097 -0.00036 -0.00133 2.62432 R15 2.05201 0.00002 0.00003 0.00012 0.00015 2.05216 R16 2.05160 0.00002 0.00012 -0.00008 0.00004 2.05163 R17 2.41530 0.00026 -0.00033 0.00026 -0.00007 2.41523 R18 2.80398 0.00015 -0.00060 -0.00025 -0.00085 2.80313 R19 2.07176 -0.00005 -0.00021 0.00018 -0.00002 2.07174 R20 2.65961 0.00007 0.00011 -0.00001 0.00011 2.65972 R21 2.65734 -0.00003 0.00025 -0.00011 0.00015 2.65749 R22 2.63202 -0.00002 -0.00005 0.00001 -0.00004 2.63198 R23 2.04575 -0.00001 -0.00005 0.00015 0.00010 2.04585 R24 2.64122 0.00001 0.00002 -0.00004 -0.00002 2.64120 R25 2.05351 0.00000 0.00001 -0.00002 -0.00001 2.05350 R26 2.63735 -0.00006 0.00005 0.00004 0.00009 2.63744 R27 2.05364 -0.00001 -0.00004 0.00001 -0.00003 2.05361 R28 2.63260 -0.00002 -0.00033 0.00003 -0.00030 2.63230 R29 2.05334 0.00001 0.00004 -0.00003 0.00002 2.05335 R30 2.05557 0.00002 0.00007 -0.00000 0.00007 2.05563 A1 1.85125 -0.00020 -0.00121 0.00058 -0.00063 1.85062 A2 1.94968 0.00001 0.00002 -0.00005 -0.00003 1.94965 A3 1.94936 0.00000 -0.00003 -0.00003 -0.00006 1.94931 A4 1.90533 0.00005 0.00038 -0.00023 0.00015 1.90548 A5 1.90567 0.00005 0.00028 -0.00010 0.00018 1.90585 A6 1.90135 0.00008 0.00053 -0.00016 0.00037 1.90172 A7 2.05999 0.00030 -0.00101 0.00070 -0.00031 2.05968 A8 2.17808 0.00034 0.00018 0.00032 0.00050 2.17859 A9 2.02233 -0.00024 -0.00011 -0.00003 -0.00015 2.02219 A10 2.08274 -0.00010 -0.00007 -0.00029 -0.00036 2.08238 A11 2.09303 0.00006 0.00024 -0.00016 0.00009 2.09312 A12 2.11142 0.00013 0.00046 0.00029 0.00075 2.11216 A13 2.07873 -0.00019 -0.00070 -0.00013 -0.00083 2.07790 A14 2.11270 0.00018 0.00032 0.00061 0.00092 2.11362 A15 2.08845 -0.00014 0.00040 -0.00067 -0.00028 2.08817 A16 2.08202 -0.00003 -0.00069 0.00005 -0.00066 2.08136 A17 2.06810 -0.00045 -0.00108 -0.00057 -0.00164 2.06646 A18 2.12448 0.00111 0.00010 0.00086 0.00095 2.12543 A19 2.08445 -0.00068 0.00080 -0.00027 0.00053 2.08499 A20 2.10618 0.00030 0.00092 -0.00010 0.00082 2.10700 A21 2.07882 -0.00032 -0.00064 -0.00060 -0.00124 2.07758 A22 2.09814 0.00002 -0.00028 0.00070 0.00042 2.09856 A23 2.10282 0.00002 -0.00034 0.00049 0.00015 2.10297 A24 2.07075 -0.00023 -0.00106 -0.00043 -0.00149 2.06926 A25 2.10948 0.00021 0.00140 -0.00006 0.00134 2.11082 A26 2.18046 0.00151 -0.00041 0.00151 0.00110 2.18156 A27 2.32164 0.00063 -0.00017 -0.00115 -0.00131 2.32033 A28 1.99734 -0.00035 -0.00009 0.00089 0.00080 1.99814 A29 1.96415 -0.00029 0.00019 0.00025 0.00044 1.96459 A30 2.18100 0.00013 -0.00031 -0.00060 -0.00093 2.18006 A31 2.03426 0.00000 0.00068 0.00043 0.00110 2.03536 A32 2.06696 -0.00014 -0.00042 0.00013 -0.00030 2.06667 A33 2.09989 0.00008 0.00024 -0.00005 0.00020 2.10009 A34 2.09531 -0.00002 0.00002 -0.00008 -0.00005 2.09526 A35 2.08791 -0.00006 -0.00026 0.00011 -0.00014 2.08777 A36 2.10444 -0.00001 -0.00002 -0.00002 -0.00004 2.10440 A37 2.08514 0.00000 -0.00007 -0.00001 -0.00007 2.08507 A38 2.09361 0.00001 0.00009 0.00002 0.00011 2.09372 A39 2.08942 -0.00003 -0.00008 -0.00000 -0.00009 2.08933 A40 2.09627 0.00004 0.00018 0.00004 0.00021 2.09649 A41 2.09746 -0.00001 -0.00009 -0.00003 -0.00012 2.09734 A42 2.09036 0.00003 0.00003 0.00005 0.00008 2.09044 A43 2.09927 -0.00001 -0.00004 -0.00004 -0.00008 2.09919 A44 2.09353 -0.00001 0.00000 -0.00001 -0.00001 2.09352 A45 2.11501 0.00008 0.00027 -0.00011 0.00016 2.11517 A46 2.07823 -0.00006 -0.00029 0.00002 -0.00027 2.07795 A47 2.08994 -0.00002 0.00002 0.00010 0.00012 2.09006 D1 3.13671 0.00001 0.00009 -0.00037 -0.00028 3.13642 D2 -1.07225 -0.00004 -0.00018 -0.00032 -0.00050 -1.07275 D3 1.06224 0.00006 0.00050 -0.00058 -0.00009 1.06215 D4 0.00604 -0.00001 0.00133 0.00012 0.00146 0.00750 D5 -3.12761 0.00003 0.00119 0.00056 0.00175 -3.12586 D6 3.13386 0.00000 -0.00017 -0.00022 -0.00039 3.13347 D7 -0.00697 -0.00005 -0.00069 -0.00028 -0.00097 -0.00794 D8 -0.01593 -0.00004 -0.00002 -0.00067 -0.00069 -0.01662 D9 3.12643 -0.00009 -0.00054 -0.00073 -0.00127 3.12516 D10 3.12850 -0.00001 0.00056 0.00006 0.00062 3.12912 D11 0.00453 0.00000 0.00063 -0.00008 0.00055 0.00508 D12 -0.00561 0.00003 0.00042 0.00048 0.00090 -0.00472 D13 -3.12958 0.00004 0.00049 0.00033 0.00082 -3.12876 D14 0.00757 -0.00003 -0.00090 0.00061 -0.00029 0.00728 D15 -3.14066 -0.00014 -0.00173 -0.00101 -0.00274 3.13979 D16 -3.13478 0.00002 -0.00038 0.00067 0.00028 -3.13450 D17 0.00018 -0.00009 -0.00122 -0.00095 -0.00217 -0.00198 D18 0.02194 0.00010 0.00134 -0.00034 0.00100 0.02294 D19 3.04385 -0.00014 -0.00036 -0.00013 -0.00049 3.04336 D20 -3.11305 0.00021 0.00216 0.00128 0.00344 -3.10961 D21 -0.09114 -0.00004 0.00046 0.00149 0.00195 -0.08919 D22 -0.04359 -0.00011 -0.00096 0.00015 -0.00081 -0.04439 D23 3.10750 -0.00007 -0.00053 0.00007 -0.00046 3.10703 D24 -3.06831 -0.00000 0.00076 -0.00014 0.00062 -3.06769 D25 0.08278 0.00004 0.00119 -0.00022 0.00096 0.08374 D26 1.13013 0.00077 0.01328 0.00161 0.01489 1.14502 D27 -2.13224 0.00054 0.01144 0.00180 0.01324 -2.11900 D28 0.03589 0.00005 0.00009 -0.00020 -0.00012 0.03577 D29 -3.12372 0.00004 -0.00001 -0.00006 -0.00007 -3.12380 D30 -3.11530 0.00001 -0.00034 -0.00013 -0.00047 -3.11578 D31 0.00827 -0.00001 -0.00044 0.00001 -0.00043 0.00784 D32 0.10504 0.00131 0.00396 0.00409 0.00806 0.11310 D33 -3.04940 0.00093 -0.00053 0.00283 0.00231 -3.04709 D34 0.29143 0.00037 -0.00679 0.00211 -0.00468 0.28676 D35 -2.89835 0.00018 -0.00909 0.00119 -0.00790 -2.90626 D36 -2.83749 0.00074 -0.00236 0.00334 0.00099 -2.83651 D37 0.25590 0.00054 -0.00467 0.00243 -0.00224 0.25366 D38 3.10535 -0.00013 -0.00277 -0.00112 -0.00389 3.10145 D39 -0.02336 -0.00008 -0.00473 -0.00030 -0.00503 -0.02839 D40 0.01278 0.00007 -0.00045 -0.00020 -0.00065 0.01213 D41 -3.11593 0.00011 -0.00240 0.00062 -0.00178 -3.11771 D42 -3.12220 0.00009 0.00280 0.00109 0.00389 -3.11831 D43 0.02224 0.00013 0.00350 0.00076 0.00427 0.02651 D44 -0.02552 -0.00008 0.00064 0.00022 0.00086 -0.02466 D45 3.11893 -0.00004 0.00135 -0.00011 0.00123 3.12016 D46 0.00707 -0.00002 -0.00038 0.00013 -0.00025 0.00682 D47 -3.13420 0.00001 -0.00014 0.00007 -0.00006 -3.13427 D48 3.13583 -0.00006 0.00157 -0.00069 0.00088 3.13671 D49 -0.00545 -0.00003 0.00182 -0.00074 0.00107 -0.00438 D50 -0.01470 -0.00002 0.00102 -0.00008 0.00094 -0.01375 D51 3.13513 0.00001 0.00068 -0.00002 0.00066 3.13578 D52 3.12658 -0.00005 0.00077 -0.00002 0.00076 3.12733 D53 -0.00678 -0.00002 0.00043 0.00004 0.00047 -0.00632 D54 0.00212 0.00000 -0.00082 0.00009 -0.00073 0.00139 D55 -3.13092 0.00002 -0.00042 -0.00023 -0.00065 -3.13157 D56 3.13547 -0.00003 -0.00047 0.00004 -0.00044 3.13504 D57 0.00244 -0.00001 -0.00007 -0.00029 -0.00036 0.00208 D58 0.01823 0.00005 -0.00001 -0.00017 -0.00018 0.01806 D59 -3.12623 0.00001 -0.00072 0.00016 -0.00055 -3.12679 D60 -3.13189 0.00003 -0.00041 0.00016 -0.00025 -3.13214 D61 0.00683 -0.00000 -0.00112 0.00049 -0.00063 0.00620 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.063086 0.001800 NO RMS Displacement 0.016757 0.001200 NO Predicted change in Energy=-1.534247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743515 -0.241372 0.391233 2 8 0 -0.266924 0.257520 1.628197 3 6 0 1.038082 0.011770 1.960655 4 6 0 1.946843 -0.692271 1.163042 5 6 0 3.260969 -0.875524 1.599601 6 6 0 3.690297 -0.371876 2.834955 7 6 0 2.757653 0.301585 3.643059 8 6 0 1.456836 0.508941 3.203224 9 1 0 0.738331 1.042924 3.817479 10 1 0 3.070756 0.667595 4.616354 11 7 0 4.976192 -0.647014 3.342321 12 6 0 6.071579 -0.246851 2.819349 13 6 0 6.378623 0.665112 1.690462 14 6 0 5.468349 1.573373 1.118262 15 6 0 5.873048 2.420711 0.089634 16 6 0 7.183599 2.376158 -0.394033 17 6 0 8.099099 1.486267 0.169751 18 6 0 7.699625 0.648532 1.208474 19 1 0 8.417113 -0.035132 1.656926 20 1 0 9.122768 1.450511 -0.192872 21 1 0 7.489985 3.036922 -1.200562 22 1 0 5.160519 3.121307 -0.337344 23 1 0 4.450710 1.624094 1.484183 24 1 0 6.974987 -0.637334 3.302348 25 1 0 3.962089 -1.424211 0.977536 26 1 0 1.648466 -1.101790 0.204354 27 1 0 -1.791718 0.057791 0.329156 28 1 0 -0.194783 0.187685 -0.458577 29 1 0 -0.677019 -1.336930 0.342595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416373 0.000000 3 C 2.387730 1.368927 0.000000 4 C 2.834965 2.453413 1.399181 0.000000 5 C 4.230626 3.705487 2.420512 1.396815 0.000000 6 C 5.064336 4.184734 2.818835 2.436714 1.401457 7 C 4.809090 3.634511 2.423097 2.792068 2.411355 8 C 3.648535 2.348461 1.402323 2.417717 2.782668 9 H 3.947714 2.533841 2.144976 3.393735 3.868220 10 H 5.764246 4.498594 3.408022 3.877857 3.393846 11 N 6.448915 5.589871 4.225128 3.732058 2.455865 12 C 7.234728 6.469146 5.112762 4.467124 3.127705 13 C 7.296202 6.658326 5.387137 4.664904 3.478732 14 C 6.512229 5.906340 4.772368 4.187618 3.331862 15 C 7.138386 6.689232 5.716696 5.124251 4.468570 16 C 8.384941 8.005518 6.993015 6.266047 5.471292 17 C 9.012525 8.580631 7.432325 6.601735 5.570460 18 C 8.529151 7.987174 6.734048 5.907141 4.709288 19 H 9.249953 8.689014 7.385429 6.522281 5.224497 20 H 10.027321 9.638767 8.489394 7.610776 6.556224 21 H 9.003973 8.711864 7.795632 7.086601 6.405678 22 H 6.833451 6.443738 5.651947 5.207902 4.830601 23 H 5.626231 4.913688 3.804293 3.426080 2.770721 24 H 8.258732 7.486576 6.121137 5.464602 4.092677 25 H 4.887286 4.597404 3.402702 2.152060 1.086090 26 H 2.548885 2.746593 2.167298 1.084352 2.144313 27 H 1.091825 2.013057 3.266753 3.903178 5.292897 28 H 1.098805 2.089189 2.720953 2.826754 4.160377 29 H 1.098652 2.088833 2.716373 2.823716 4.159413 6 7 8 9 10 6 C 0.000000 7 C 1.405848 0.000000 8 C 2.428952 1.388731 0.000000 9 H 3.417765 2.158162 1.085678 0.000000 10 H 2.153535 1.085956 2.151011 2.493849 0.000000 11 N 1.409484 2.431502 3.706945 4.587061 2.642356 12 C 2.384613 3.458525 4.691954 5.577035 3.615298 13 C 3.100372 4.129917 5.151390 6.039854 4.416201 14 C 3.145234 3.916621 4.644601 5.471766 4.336535 15 C 4.483273 5.179114 5.731687 6.493108 5.605128 16 C 5.493743 6.339635 7.015879 7.813823 6.703629 17 C 5.476636 6.480617 7.367278 8.226991 6.762155 18 C 4.445378 5.520025 6.555221 7.444600 5.748081 19 H 4.883026 6.007296 7.150700 8.049465 6.151063 20 H 6.480785 7.519913 8.437211 9.303108 7.769714 21 H 6.507144 7.303266 7.885613 8.645322 7.679831 22 H 4.942405 5.437666 5.751291 6.413890 5.909902 23 H 2.527195 3.045689 3.627940 4.423097 3.553824 24 H 3.328380 4.334001 5.636822 6.479545 4.321165 25 H 2.152042 3.396182 3.868727 4.954255 4.290818 26 H 3.409092 3.876139 3.409457 4.299165 4.961792 27 H 6.042858 5.633664 4.360838 4.420411 6.511190 28 H 5.123896 5.055025 4.029868 4.459461 6.053841 29 H 5.120219 5.037337 4.017932 4.443168 6.027351 11 12 13 14 15 11 N 0.000000 12 C 1.278086 0.000000 13 C 2.533204 1.483353 0.000000 14 C 3.181002 2.563356 1.407462 0.000000 15 C 4.560182 3.821864 2.429071 1.392781 0.000000 16 C 5.288908 4.294482 2.814388 2.423547 1.397663 17 C 4.936460 3.759641 2.438626 2.797875 2.415556 18 C 3.694432 2.459097 1.406284 2.417036 2.780074 19 H 3.880064 2.626325 2.155669 3.401861 3.867796 20 H 5.838775 4.611319 3.419668 3.884449 3.403201 21 H 6.366185 5.380958 3.901106 3.406747 2.158426 22 H 5.270119 4.705234 3.410084 2.147010 1.086665 23 H 2.981064 2.812529 2.163110 1.082617 2.145323 24 H 1.999218 1.096317 2.156430 3.453609 4.570278 25 H 2.687870 3.037828 3.273098 3.357697 4.384468 26 H 4.596457 5.208939 5.263539 4.752181 5.501660 27 H 7.441809 8.253806 8.305207 7.458435 8.024300 28 H 6.471672 7.085261 6.932242 6.039671 6.488876 29 H 6.436857 7.270912 7.457010 6.843761 7.555609 16 17 18 19 20 16 C 0.000000 17 C 1.395671 0.000000 18 C 2.412261 1.392956 0.000000 19 H 3.397397 2.151157 1.087794 0.000000 20 H 2.158162 1.086587 2.152272 2.475245 0.000000 21 H 1.086725 2.157153 3.398795 4.296780 2.489602 22 H 2.156690 3.400846 3.866682 4.954355 4.302539 23 H 3.400290 3.880396 3.403408 4.302932 4.966967 24 H 4.773665 3.947970 2.561807 2.269314 4.603110 25 H 5.167410 5.122329 4.280043 4.715756 6.022166 26 H 6.564440 6.950532 6.378746 7.004449 7.908047 27 H 9.298072 9.994710 9.550276 10.295234 11.015361 28 H 7.696369 8.418408 8.081653 8.870725 9.406492 29 H 8.724618 9.220660 8.652166 9.280376 10.202567 21 22 23 24 25 21 H 0.000000 22 H 2.485694 0.000000 23 H 4.294313 2.462404 0.000000 24 H 5.834515 5.537782 3.846005 0.000000 25 H 6.090308 4.881278 3.128515 3.886062 0.000000 26 H 7.295619 5.519284 4.113511 6.179410 2.460613 27 H 9.867383 7.626464 6.538754 9.283221 5.976874 28 H 8.229480 6.107381 5.236239 8.138232 4.684039 29 H 9.392117 7.376656 6.030298 8.234244 4.683171 26 27 28 29 26 H 0.000000 27 H 3.632502 0.000000 28 H 2.345164 1.785384 0.000000 29 H 2.341428 1.785493 1.788542 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 4.536773 -1.738680 -0.590371 2 8 0 4.129495 -0.780545 0.369950 3 6 0 2.956832 -0.109098 0.150911 4 6 0 2.118780 -0.303689 -0.952498 5 6 0 0.937664 0.432850 -1.068980 6 6 0 0.575046 1.377597 -0.099421 7 6 0 1.443923 1.589864 0.985200 8 6 0 2.606730 0.842596 1.119529 9 1 0 3.271918 0.992184 1.964422 10 1 0 1.188986 2.342554 1.725311 11 7 0 -0.550655 2.210613 -0.259200 12 6 0 -1.762735 1.806540 -0.292214 13 6 0 -2.393246 0.482894 -0.066925 14 6 0 -1.770986 -0.607998 0.568445 15 6 0 -2.470064 -1.795208 0.772562 16 6 0 -3.793976 -1.923444 0.343288 17 6 0 -4.426176 -0.846920 -0.280665 18 6 0 -3.732860 0.345942 -0.472281 19 1 0 -4.230319 1.189311 -0.946156 20 1 0 -5.458145 -0.933433 -0.609645 21 1 0 -4.330759 -2.854999 0.501525 22 1 0 -1.978169 -2.626292 1.270738 23 1 0 -0.747536 -0.523964 0.911299 24 1 0 -2.496692 2.589323 -0.516865 25 1 0 0.291380 0.279313 -1.928244 26 1 0 2.370285 -1.021328 -1.725516 27 1 0 5.483850 -2.144196 -0.228867 28 1 0 3.807234 -2.554910 -0.684796 29 1 0 4.692360 -1.282959 -1.577867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0966050 0.2723444 0.2380995 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 976.7243594332 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003449 0.000612 -0.000389 Ang= -0.40 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) = -671.263046995 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 -0.000087405 -0.000068487 -0.000210363 2 8 -0.000018953 0.000067580 0.000151205 3 6 0.000031919 -0.000138404 -0.000251717 4 6 -0.000193706 0.000070852 -0.000025620 5 6 -0.000007173 0.000055425 0.000352038 6 6 0.000463468 -0.000852384 -0.000946474 7 6 -0.000491943 0.000172574 0.000128960 8 6 0.000277120 0.000072669 0.000264959 9 1 -0.000057146 0.000003128 -0.000030048 10 1 0.000066681 -0.000044664 -0.000005100 11 7 -0.000139573 0.000582928 0.000266056 12 6 0.000060337 -0.000270768 0.000049975 13 6 0.000104051 0.000014586 -0.000280144 14 6 0.000131919 0.000260125 0.000165485 15 6 -0.000030968 0.000002913 -0.000007687 16 6 0.000023971 -0.000044541 0.000007017 17 6 -0.000015958 0.000053465 -0.000067905 18 6 -0.000125842 -0.000096447 0.000026740 19 1 0.000013350 0.000002268 0.000008712 20 1 0.000000958 -0.000014797 -0.000010749 21 1 0.000010115 0.000008679 0.000010723 22 1 0.000004578 0.000018534 0.000011100 23 1 0.000048995 0.000088956 0.000066247 24 1 -0.000084130 0.000112343 0.000127214 25 1 -0.000084923 -0.000097651 0.000005284 26 1 0.000103468 -0.000021771 0.000068911 27 1 0.000021382 0.000024879 0.000052805 28 1 -0.000012513 0.000008059 0.000041205 29 1 -0.000012079 0.000029950 0.000031171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946474 RMS 0.000199651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973612 RMS 0.000183871 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 6 7 8 9 10 11 12 DE= -2.85D-05 DEPred=-1.53D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 2.3411D+00 8.0763D-02 Trust test= 1.86D+00 RLast= 2.69D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00564 0.01459 0.01578 0.01801 0.02033 Eigenvalues --- 0.02095 0.02115 0.02125 0.02132 0.02140 Eigenvalues --- 0.02147 0.02149 0.02159 0.02162 0.02171 Eigenvalues --- 0.02175 0.02179 0.02189 0.02202 0.02215 Eigenvalues --- 0.02270 0.02281 0.04047 0.06842 0.10128 Eigenvalues --- 0.10629 0.14871 0.15923 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16047 0.16114 0.16204 0.16519 0.19944 Eigenvalues --- 0.21709 0.21998 0.22027 0.23049 0.23461 Eigenvalues --- 0.23810 0.24284 0.24875 0.26022 0.31125 Eigenvalues --- 0.33782 0.33964 0.34051 0.34612 0.34742 Eigenvalues --- 0.35080 0.35193 0.35194 0.35211 0.35361 Eigenvalues --- 0.35427 0.35577 0.35850 0.36846 0.37762 Eigenvalues --- 0.41830 0.42000 0.42203 0.42680 0.44778 Eigenvalues --- 0.45434 0.45701 0.45848 0.46025 0.46593 Eigenvalues --- 0.47295 0.47644 0.48166 0.55586 0.62851 Eigenvalues --- 0.81061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.60993089D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30858 -2.00000 0.00850 1.23980 -0.41263 RFO-DIIS coefs: -0.22247 0.07822 Iteration 1 RMS(Cart)= 0.01606647 RMS(Int)= 0.00008589 Iteration 2 RMS(Cart)= 0.00014840 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67656 0.00011 0.00109 -0.00047 0.00062 2.67717 R2 2.06325 -0.00002 -0.00000 -0.00013 -0.00013 2.06312 R3 2.07644 -0.00004 -0.00033 0.00014 -0.00020 2.07624 R4 2.07615 -0.00003 -0.00024 0.00007 -0.00018 2.07598 R5 2.58690 0.00010 0.00036 -0.00018 0.00018 2.58707 R6 2.64407 0.00000 -0.00091 0.00007 -0.00084 2.64323 R7 2.65001 0.00011 0.00115 0.00004 0.00119 2.65120 R8 2.63960 0.00019 0.00096 0.00008 0.00104 2.64064 R9 2.04913 -0.00008 -0.00006 -0.00027 -0.00033 2.04880 R10 2.64837 -0.00019 -0.00093 -0.00021 -0.00115 2.64722 R11 2.05241 -0.00001 0.00008 0.00010 0.00019 2.05260 R12 2.65667 0.00034 0.00140 0.00106 0.00247 2.65913 R13 2.66354 -0.00000 -0.00106 -0.00142 -0.00247 2.66106 R14 2.62432 -0.00026 -0.00120 -0.00057 -0.00177 2.62255 R15 2.05216 -0.00000 0.00020 -0.00012 0.00008 2.05224 R16 2.05163 0.00002 -0.00004 0.00014 0.00010 2.05174 R17 2.41523 0.00012 0.00033 -0.00053 -0.00020 2.41503 R18 2.80313 0.00027 0.00024 -0.00023 0.00001 2.80314 R19 2.07174 -0.00005 -0.00008 -0.00015 -0.00023 2.07151 R20 2.65972 0.00004 0.00007 -0.00008 -0.00001 2.65971 R21 2.65749 -0.00008 -0.00055 0.00018 -0.00037 2.65712 R22 2.63198 0.00000 -0.00008 0.00002 -0.00005 2.63192 R23 2.04585 -0.00002 0.00014 0.00004 0.00018 2.04603 R24 2.64120 0.00000 0.00004 -0.00001 0.00003 2.64124 R25 2.05350 0.00000 -0.00003 0.00004 0.00001 2.05351 R26 2.63744 -0.00005 -0.00004 0.00003 -0.00001 2.63743 R27 2.05361 0.00000 0.00002 -0.00004 -0.00002 2.05360 R28 2.63230 0.00005 0.00020 -0.00017 0.00002 2.63233 R29 2.05335 0.00001 -0.00001 0.00003 0.00003 2.05338 R30 2.05563 0.00001 0.00008 0.00000 0.00008 2.05571 A1 1.85062 -0.00009 0.00006 -0.00126 -0.00121 1.84941 A2 1.94965 -0.00001 -0.00034 0.00013 -0.00021 1.94944 A3 1.94931 -0.00001 -0.00038 0.00016 -0.00022 1.94908 A4 1.90548 0.00003 0.00005 0.00039 0.00044 1.90592 A5 1.90585 0.00003 0.00025 0.00019 0.00044 1.90629 A6 1.90172 0.00005 0.00038 0.00037 0.00075 1.90246 A7 2.05968 0.00027 0.00189 -0.00157 0.00032 2.06000 A8 2.17859 0.00030 0.00038 0.00078 0.00116 2.17974 A9 2.02219 -0.00024 -0.00010 -0.00081 -0.00091 2.02127 A10 2.08238 -0.00006 -0.00028 0.00004 -0.00024 2.08214 A11 2.09312 0.00004 -0.00008 0.00035 0.00026 2.09338 A12 2.11216 0.00007 0.00089 0.00023 0.00112 2.11328 A13 2.07790 -0.00012 -0.00080 -0.00058 -0.00138 2.07652 A14 2.11362 0.00002 0.00052 -0.00014 0.00038 2.11401 A15 2.08817 -0.00008 -0.00055 -0.00008 -0.00062 2.08755 A16 2.08136 0.00006 -0.00000 0.00021 0.00022 2.08158 A17 2.06646 -0.00013 -0.00057 -0.00047 -0.00104 2.06542 A18 2.12543 0.00065 0.00215 0.00053 0.00269 2.12812 A19 2.08499 -0.00053 -0.00142 -0.00011 -0.00152 2.08347 A20 2.10700 0.00013 0.00013 0.00062 0.00074 2.10775 A21 2.07758 -0.00014 -0.00157 -0.00017 -0.00174 2.07584 A22 2.09856 0.00002 0.00144 -0.00045 0.00099 2.09955 A23 2.10297 -0.00001 0.00027 -0.00040 -0.00013 2.10285 A24 2.06926 -0.00006 -0.00092 -0.00038 -0.00129 2.06797 A25 2.11082 0.00007 0.00064 0.00078 0.00142 2.11223 A26 2.18156 0.00097 0.00031 0.00128 0.00159 2.18315 A27 2.32033 0.00049 -0.00297 0.00078 -0.00217 2.31816 A28 1.99814 -0.00031 0.00140 -0.00086 0.00055 1.99869 A29 1.96459 -0.00018 0.00157 0.00004 0.00162 1.96621 A30 2.18006 0.00013 -0.00211 -0.00007 -0.00218 2.17789 A31 2.03536 -0.00010 0.00147 0.00024 0.00171 2.03707 A32 2.06667 -0.00003 0.00058 -0.00025 0.00034 2.06701 A33 2.10009 0.00003 -0.00018 0.00016 -0.00002 2.10007 A34 2.09526 -0.00000 -0.00042 0.00008 -0.00035 2.09492 A35 2.08777 -0.00002 0.00062 -0.00025 0.00037 2.08814 A36 2.10440 -0.00002 -0.00020 -0.00005 -0.00025 2.10415 A37 2.08507 0.00001 0.00010 0.00004 0.00014 2.08520 A38 2.09372 0.00000 0.00010 0.00001 0.00012 2.09383 A39 2.08933 -0.00000 0.00014 -0.00001 0.00013 2.08947 A40 2.09649 0.00001 0.00008 0.00002 0.00010 2.09658 A41 2.09734 -0.00000 -0.00022 -0.00001 -0.00023 2.09711 A42 2.09044 0.00000 0.00014 -0.00004 0.00009 2.09053 A43 2.09919 0.00000 -0.00002 -0.00004 -0.00006 2.09913 A44 2.09352 -0.00001 -0.00012 0.00008 -0.00004 2.09348 A45 2.11517 0.00002 -0.00048 0.00017 -0.00032 2.11485 A46 2.07795 -0.00001 0.00029 -0.00019 0.00011 2.07806 A47 2.09006 -0.00002 0.00019 0.00002 0.00021 2.09027 D1 3.13642 0.00001 0.00058 -0.00005 0.00053 3.13696 D2 -1.07275 -0.00002 0.00049 -0.00028 0.00021 -1.07254 D3 1.06215 0.00003 0.00046 0.00041 0.00087 1.06302 D4 0.00750 -0.00001 -0.00027 0.00128 0.00102 0.00851 D5 -3.12586 0.00000 0.00000 0.00064 0.00065 -3.12521 D6 3.13347 0.00000 -0.00019 -0.00047 -0.00067 3.13280 D7 -0.00794 -0.00003 -0.00057 -0.00058 -0.00115 -0.00909 D8 -0.01662 -0.00002 -0.00047 0.00018 -0.00029 -0.01691 D9 3.12516 -0.00005 -0.00085 0.00008 -0.00078 3.12438 D10 3.12912 -0.00000 -0.00026 0.00095 0.00068 3.12981 D11 0.00508 0.00000 -0.00009 0.00084 0.00075 0.00583 D12 -0.00472 0.00001 -0.00001 0.00034 0.00033 -0.00439 D13 -3.12876 0.00002 0.00017 0.00024 0.00040 -3.12836 D14 0.00728 -0.00002 0.00075 -0.00088 -0.00013 0.00715 D15 3.13979 -0.00007 0.00154 -0.00279 -0.00126 3.13853 D16 -3.13450 0.00001 0.00113 -0.00078 0.00035 -3.13415 D17 -0.00198 -0.00004 0.00192 -0.00269 -0.00078 -0.00276 D18 0.02294 0.00006 -0.00055 0.00101 0.00046 0.02340 D19 3.04336 -0.00008 0.00102 0.00054 0.00155 3.04491 D20 -3.10961 0.00011 -0.00133 0.00292 0.00159 -3.10802 D21 -0.08919 -0.00003 0.00024 0.00245 0.00268 -0.08651 D22 -0.04439 -0.00006 0.00006 -0.00049 -0.00044 -0.04483 D23 3.10703 -0.00004 0.00013 -0.00044 -0.00031 3.10672 D24 -3.06769 -0.00002 -0.00171 -0.00008 -0.00180 -3.06949 D25 0.08374 0.00001 -0.00164 -0.00003 -0.00167 0.08206 D26 1.14502 0.00041 -0.00597 0.00559 -0.00039 1.14463 D27 -2.11900 0.00031 -0.00435 0.00509 0.00075 -2.11825 D28 0.03577 0.00003 0.00022 -0.00018 0.00004 0.03581 D29 -3.12380 0.00002 0.00003 -0.00008 -0.00005 -3.12385 D30 -3.11578 0.00000 0.00014 -0.00023 -0.00010 -3.11587 D31 0.00784 -0.00000 -0.00005 -0.00014 -0.00019 0.00765 D32 0.11310 0.00076 -0.00389 0.00606 0.00217 0.11527 D33 -3.04709 0.00059 -0.00166 0.00320 0.00155 -3.04555 D34 0.28676 0.00035 0.01947 0.00337 0.02283 0.30959 D35 -2.90626 0.00024 0.01853 0.00153 0.02006 -2.88620 D36 -2.83651 0.00051 0.01726 0.00619 0.02345 -2.81306 D37 0.25366 0.00041 0.01633 0.00435 0.02068 0.27435 D38 3.10145 -0.00006 -0.00137 -0.00105 -0.00240 3.09905 D39 -0.02839 -0.00000 -0.00191 -0.00067 -0.00257 -0.03096 D40 0.01213 0.00006 -0.00044 0.00081 0.00037 0.01250 D41 -3.11771 0.00011 -0.00099 0.00119 0.00020 -3.11750 D42 -3.11831 0.00002 0.00072 0.00064 0.00137 -3.11694 D43 0.02651 0.00005 0.00097 0.00144 0.00242 0.02893 D44 -0.02466 -0.00007 -0.00022 -0.00107 -0.00129 -0.02596 D45 3.12016 -0.00005 0.00004 -0.00027 -0.00024 3.11992 D46 0.00682 -0.00001 0.00052 -0.00025 0.00027 0.00709 D47 -3.13427 0.00001 0.00100 -0.00029 0.00071 -3.13356 D48 3.13671 -0.00006 0.00105 -0.00062 0.00043 3.13715 D49 -0.00438 -0.00004 0.00153 -0.00066 0.00087 -0.00351 D50 -0.01375 -0.00003 0.00008 -0.00009 -0.00001 -0.01376 D51 3.13578 0.00001 0.00065 -0.00004 0.00061 3.13640 D52 3.12733 -0.00005 -0.00040 -0.00005 -0.00045 3.12688 D53 -0.00632 -0.00002 0.00017 0.00000 0.00018 -0.00614 D54 0.00139 0.00001 -0.00074 -0.00016 -0.00090 0.00050 D55 -3.13157 0.00002 -0.00091 0.00045 -0.00046 -3.13202 D56 3.13504 -0.00002 -0.00131 -0.00021 -0.00152 3.13352 D57 0.00208 -0.00001 -0.00149 0.00040 -0.00108 0.00100 D58 0.01806 0.00004 0.00081 0.00076 0.00157 0.01962 D59 -3.12679 0.00002 0.00055 -0.00005 0.00051 -3.12628 D60 -3.13214 0.00003 0.00098 0.00015 0.00113 -3.13101 D61 0.00620 0.00001 0.00073 -0.00066 0.00007 0.00627 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.061198 0.001800 NO RMS Displacement 0.016067 0.001200 NO Predicted change in Energy=-3.140646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742018 -0.248442 0.386034 2 8 0 -0.265178 0.255027 1.621421 3 6 0 1.039474 0.009373 1.955714 4 6 0 1.949218 -0.697398 1.162424 5 6 0 3.263338 -0.878973 1.601458 6 6 0 3.691482 -0.370849 2.834700 7 6 0 2.756198 0.305782 3.639370 8 6 0 1.456743 0.511265 3.197594 9 1 0 0.736321 1.047064 3.808110 10 1 0 3.069145 0.674954 4.611568 11 7 0 4.975570 -0.640388 3.345994 12 6 0 6.072261 -0.241114 2.825336 13 6 0 6.379144 0.668355 1.694386 14 6 0 5.473773 1.590892 1.137462 15 6 0 5.876642 2.437238 0.107336 16 6 0 7.180324 2.377111 -0.392975 17 6 0 8.090830 1.472629 0.155454 18 6 0 7.693709 0.636524 1.196405 19 1 0 8.407632 -0.058341 1.633288 20 1 0 9.109147 1.424497 -0.220600 21 1 0 7.485746 3.037492 -1.200171 22 1 0 5.168385 3.149436 -0.307390 23 1 0 4.461503 1.652981 1.516567 24 1 0 6.974629 -0.628938 3.312135 25 1 0 3.964510 -1.431155 0.982379 26 1 0 1.653341 -1.111468 0.205112 27 1 0 -1.789549 0.052681 0.323316 28 1 0 -0.192305 0.176492 -0.465078 29 1 0 -0.677451 -1.344234 0.342412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416700 0.000000 3 C 2.388321 1.369019 0.000000 4 C 2.836740 2.453842 1.398738 0.000000 5 C 4.232931 3.706316 2.420791 1.397366 0.000000 6 C 5.066248 4.185561 2.819633 2.436930 1.400851 7 C 4.809248 3.633649 2.422745 2.791567 2.411207 8 C 3.649188 2.348402 1.402953 2.417709 2.782840 9 H 3.946444 2.532179 2.144779 3.393217 3.868429 10 H 5.764787 4.498336 3.408244 3.877394 3.393105 11 N 6.450256 5.589397 4.224680 3.732296 2.456027 12 C 7.237724 6.469830 5.113505 4.469111 3.129663 13 C 7.298167 6.657565 5.386522 4.666102 3.480101 14 C 6.525630 5.912217 4.778467 4.202306 3.346871 15 C 7.148231 6.691521 5.719198 5.134570 4.478729 16 C 8.382356 7.999784 6.988030 6.263892 5.470158 17 C 9.001914 8.570559 7.423185 6.591085 5.561082 18 C 8.520643 7.979352 6.726716 5.897430 4.699892 19 H 9.236226 8.678478 7.375520 6.507013 5.209434 20 H 10.010603 9.624899 8.476942 7.594720 6.542121 21 H 9.000528 8.705189 7.789964 7.084094 6.404416 22 H 6.852684 6.451475 5.659465 5.226999 4.847781 23 H 5.654215 4.930192 3.821595 3.458508 2.802427 24 H 8.261567 7.486970 6.121551 5.466324 4.094217 25 H 4.889360 4.598026 3.402696 2.152259 1.086189 26 H 2.552507 2.748447 2.167424 1.084179 2.143811 27 H 1.091756 2.012393 3.266492 3.904497 5.294648 28 H 1.098701 2.089248 2.721293 2.828173 4.162456 29 H 1.098559 2.088891 2.717135 2.826695 4.163110 6 7 8 9 10 6 C 0.000000 7 C 1.407153 0.000000 8 C 2.429789 1.387794 0.000000 9 H 3.419208 2.158211 1.085734 0.000000 10 H 2.153663 1.085999 2.150804 2.495212 0.000000 11 N 1.408175 2.430416 3.705466 4.586097 2.639368 12 C 2.384330 3.458037 4.691232 5.576514 3.612272 13 C 3.098997 4.127973 5.149208 6.037607 4.412038 14 C 3.147317 3.911044 4.641796 5.465488 4.323261 15 C 4.483167 5.172576 5.726655 6.484691 5.592476 16 C 5.490099 6.334280 7.009490 7.806620 6.696610 17 C 5.470926 6.477461 7.361382 8.222640 6.760958 18 C 4.440342 5.518739 6.551351 7.442768 5.749035 19 H 4.876794 6.007966 7.147473 8.049893 6.156891 20 H 6.473733 7.517370 8.430737 9.299310 7.771311 21 H 6.503339 7.297398 7.878518 8.637096 7.672305 22 H 4.944328 5.429726 5.746403 6.403163 5.892878 23 H 2.535014 3.037977 3.627390 4.415347 3.531887 24 H 3.327703 4.333122 5.635624 6.478539 4.317576 25 H 2.151717 3.396552 3.868988 4.954546 4.290499 26 H 3.408412 3.875438 3.409819 4.299044 4.961115 27 H 6.043850 5.632414 4.360067 4.417307 6.510241 28 H 5.125613 5.055380 4.030706 4.458741 6.054573 29 H 5.123139 5.038097 4.018672 4.441634 6.028250 11 12 13 14 15 11 N 0.000000 12 C 1.277981 0.000000 13 C 2.531923 1.483360 0.000000 14 C 3.178746 2.561904 1.407458 0.000000 15 C 4.557698 3.820910 2.429030 1.392754 0.000000 16 C 5.286410 4.294232 2.814039 2.423365 1.397682 17 C 4.934494 3.760293 2.438245 2.797733 2.415660 18 C 3.693171 2.460235 1.406087 2.417108 2.780355 19 H 3.879586 2.628373 2.155593 3.401961 3.868120 20 H 5.837019 4.612446 3.419333 3.884323 3.403274 21 H 6.363600 5.380697 3.900749 3.406643 2.158494 22 H 5.267557 4.703912 3.410104 2.147072 1.086670 23 H 2.978357 2.809806 2.162973 1.082712 2.145602 24 H 1.999378 1.096198 2.157471 3.451002 4.569217 25 H 2.689652 3.042253 3.278010 3.381522 4.403001 26 H 4.596114 5.210560 5.264876 4.771554 5.517168 27 H 7.442027 8.255572 8.305807 7.468920 8.031391 28 H 6.472904 7.088441 6.934634 6.055831 6.501595 29 H 6.439996 7.276015 7.461493 6.861823 7.570398 16 17 18 19 20 16 C 0.000000 17 C 1.395665 0.000000 18 C 2.412330 1.392967 0.000000 19 H 3.397566 2.151331 1.087837 0.000000 20 H 2.158134 1.086602 2.152271 2.475446 0.000000 21 H 1.086716 2.156998 3.398746 4.296807 2.489326 22 H 2.156782 3.400968 3.866961 4.954673 4.302621 23 H 3.400397 3.880356 3.403357 4.302810 4.966945 24 H 4.775613 3.953116 2.568031 2.279826 4.610095 25 H 5.170682 5.112953 4.269430 4.695704 6.005764 26 H 6.563188 6.936950 6.365861 6.983495 7.886785 27 H 9.293798 9.983302 9.541244 10.281578 10.998150 28 H 7.694386 8.406863 8.072259 8.855348 9.387986 29 H 8.725470 9.211537 8.644595 9.265992 10.186282 21 22 23 24 25 21 H 0.000000 22 H 2.485910 0.000000 23 H 4.294599 2.462900 0.000000 24 H 5.836511 5.535303 3.840185 0.000000 25 H 6.093557 4.908628 3.169268 3.890004 0.000000 26 H 7.294219 5.547386 4.153056 6.180820 2.459237 27 H 9.862110 7.642024 6.562047 9.284851 5.978740 28 H 8.226672 6.131905 5.269238 8.141314 4.686018 29 H 9.392383 7.401967 6.063892 8.239249 4.686674 26 27 28 29 26 H 0.000000 27 H 3.636305 0.000000 28 H 2.348277 1.785521 0.000000 29 H 2.346407 1.785637 1.788859 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 4.537165 -1.738513 -0.595960 2 8 0 4.127588 -0.783568 0.367038 3 6 0 2.955469 -0.110984 0.147991 4 6 0 2.118402 -0.300894 -0.956419 5 6 0 0.937160 0.436740 -1.071293 6 6 0 0.573582 1.377589 -0.099183 7 6 0 1.443113 1.585412 0.987465 8 6 0 2.604830 0.837885 1.120090 9 1 0 3.270395 0.983397 1.965469 10 1 0 1.186828 2.335850 1.729458 11 7 0 -0.551118 2.210861 -0.253010 12 6 0 -1.763861 1.809165 -0.286613 13 6 0 -2.393794 0.484693 -0.064543 14 6 0 -1.777480 -0.597833 0.590614 15 6 0 -2.474619 -1.786410 0.793212 16 6 0 -3.790428 -1.924163 0.342452 17 6 0 -4.416543 -0.855954 -0.301591 18 6 0 -3.725723 0.338743 -0.490858 19 1 0 -4.218752 1.175974 -0.980100 20 1 0 -5.442215 -0.950176 -0.647746 21 1 0 -4.326163 -2.856422 0.500033 22 1 0 -1.987856 -2.610785 1.307332 23 1 0 -0.760177 -0.505854 0.949639 24 1 0 -2.496912 2.593631 -0.507744 25 1 0 0.292570 0.286976 -1.932618 26 1 0 2.369319 -1.014943 -1.732703 27 1 0 5.482948 -2.144983 -0.232358 28 1 0 3.807629 -2.554056 -0.695014 29 1 0 4.695890 -1.278940 -1.581065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0941161 0.2724222 0.2383947 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 976.6943608683 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000031 0.000144 -0.000032 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.263077750 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000017421 0.000080716 0.000107191 2 8 0.000075225 -0.000057888 0.000029812 3 6 0.000015432 0.000063947 0.000019209 4 6 0.000089056 -0.000047427 0.000056462 5 6 0.000024878 -0.000027022 -0.000017436 6 6 -0.000717817 0.000084082 -0.000516803 7 6 0.000490329 -0.000174305 0.000085944 8 6 -0.000305066 0.000002929 -0.000216942 9 1 0.000050219 0.000010196 0.000036994 10 1 -0.000033744 -0.000007350 0.000004644 11 7 0.000523849 0.000103268 0.000533321 12 6 -0.000127732 -0.000198752 -0.000009441 13 6 0.000034217 0.000162898 -0.000295735 14 6 0.000120952 0.000019109 0.000119900 15 6 -0.000024118 0.000027232 -0.000003762 16 6 0.000026064 -0.000028561 0.000008343 17 6 0.000016752 0.000063344 -0.000066868 18 6 -0.000081357 -0.000178012 0.000044706 19 1 0.000011667 0.000033363 0.000017164 20 1 -0.000002211 0.000000600 0.000002883 21 1 -0.000014792 -0.000000423 -0.000013648 22 1 0.000009418 0.000009172 0.000003127 23 1 -0.000007189 0.000064866 0.000105966 24 1 0.000004709 0.000069445 0.000086136 25 1 -0.000093304 -0.000016563 0.000012830 26 1 -0.000058409 -0.000014417 -0.000046808 27 1 -0.000030660 -0.000021663 -0.000062803 28 1 0.000008422 -0.000013636 -0.000010912 29 1 0.000012631 -0.000009151 -0.000013472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717817 RMS 0.000156610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612397 RMS 0.000095225 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -3.08D-05 DEPred=-3.14D-06 R= 9.79D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 2.3411D+00 1.3537D-01 Trust test= 9.79D+00 RLast= 4.51D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00516 0.00789 0.01458 0.01835 0.02076 Eigenvalues --- 0.02094 0.02121 0.02125 0.02132 0.02140 Eigenvalues --- 0.02148 0.02156 0.02159 0.02166 0.02172 Eigenvalues --- 0.02178 0.02181 0.02189 0.02193 0.02207 Eigenvalues --- 0.02253 0.02303 0.04079 0.04902 0.10141 Eigenvalues --- 0.10638 0.15593 0.15829 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16020 Eigenvalues --- 0.16043 0.16123 0.16190 0.16775 0.20929 Eigenvalues --- 0.21785 0.21997 0.22107 0.23077 0.23325 Eigenvalues --- 0.23849 0.24502 0.25014 0.25368 0.33759 Eigenvalues --- 0.33872 0.34051 0.34339 0.34707 0.35052 Eigenvalues --- 0.35081 0.35193 0.35195 0.35211 0.35358 Eigenvalues --- 0.35425 0.35811 0.35853 0.37032 0.40288 Eigenvalues --- 0.41907 0.42132 0.42518 0.43685 0.44949 Eigenvalues --- 0.45564 0.45693 0.45732 0.46002 0.46577 Eigenvalues --- 0.47193 0.47317 0.47983 0.52952 0.62725 Eigenvalues --- 0.80066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.77144043D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13101 -0.25934 -2.00000 1.14284 0.54210 RFO-DIIS coefs: -0.55213 -0.14700 0.14254 Iteration 1 RMS(Cart)= 0.02699382 RMS(Int)= 0.00023107 Iteration 2 RMS(Cart)= 0.00041290 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67717 -0.00002 0.00103 -0.00063 0.00041 2.67758 R2 2.06312 0.00003 -0.00017 0.00018 0.00001 2.06313 R3 2.07624 0.00001 -0.00023 0.00013 -0.00009 2.07615 R4 2.07598 0.00001 -0.00020 0.00012 -0.00008 2.07589 R5 2.58707 -0.00006 0.00003 -0.00009 -0.00006 2.58701 R6 2.64323 0.00001 -0.00154 0.00094 -0.00060 2.64263 R7 2.65120 -0.00010 0.00173 -0.00105 0.00068 2.65188 R8 2.64064 -0.00003 0.00146 -0.00083 0.00063 2.64127 R9 2.04880 0.00006 -0.00005 0.00001 -0.00004 2.04876 R10 2.64722 0.00005 -0.00106 0.00032 -0.00075 2.64648 R11 2.05260 -0.00006 -0.00017 0.00011 -0.00007 2.05253 R12 2.65913 -0.00026 0.00224 -0.00114 0.00111 2.66024 R13 2.66106 0.00061 -0.00217 0.00187 -0.00030 2.66077 R14 2.62255 0.00021 -0.00180 0.00112 -0.00068 2.62187 R15 2.05224 -0.00001 0.00011 -0.00011 0.00000 2.05224 R16 2.05174 -0.00001 -0.00002 0.00004 0.00002 2.05176 R17 2.41503 -0.00001 0.00014 -0.00036 -0.00022 2.41481 R18 2.80314 0.00018 0.00018 0.00023 0.00041 2.80355 R19 2.07151 0.00002 0.00002 -0.00005 -0.00004 2.07147 R20 2.65971 -0.00009 -0.00022 -0.00023 -0.00045 2.65926 R21 2.65712 -0.00005 -0.00069 0.00020 -0.00050 2.65662 R22 2.63192 0.00001 -0.00005 0.00000 -0.00005 2.63187 R23 2.04603 0.00005 0.00048 -0.00007 0.00041 2.04644 R24 2.64124 0.00002 0.00006 0.00004 0.00011 2.64134 R25 2.05351 -0.00000 -0.00001 0.00001 0.00000 2.05351 R26 2.63743 -0.00000 -0.00006 0.00006 0.00001 2.63743 R27 2.05360 0.00001 0.00001 -0.00000 0.00000 2.05360 R28 2.63233 0.00008 0.00031 -0.00004 0.00027 2.63260 R29 2.05338 -0.00000 -0.00000 0.00002 0.00001 2.05339 R30 2.05571 -0.00001 0.00003 -0.00000 0.00003 2.05574 A1 1.84941 0.00011 -0.00117 0.00149 0.00032 1.84973 A2 1.94944 -0.00001 -0.00002 -0.00032 -0.00034 1.94910 A3 1.94908 -0.00001 0.00005 -0.00042 -0.00037 1.94872 A4 1.90592 -0.00003 0.00018 -0.00000 0.00018 1.90610 A5 1.90629 -0.00003 0.00030 -0.00015 0.00016 1.90644 A6 1.90246 -0.00003 0.00063 -0.00055 0.00008 1.90254 A7 2.06000 -0.00003 0.00097 -0.00105 -0.00008 2.05992 A8 2.17974 0.00001 0.00137 -0.00095 0.00042 2.18016 A9 2.02127 -0.00002 -0.00100 0.00067 -0.00033 2.02095 A10 2.08214 0.00001 -0.00038 0.00028 -0.00010 2.08205 A11 2.09338 -0.00001 0.00003 0.00022 0.00024 2.09362 A12 2.11328 -0.00004 0.00116 -0.00082 0.00034 2.11362 A13 2.07652 0.00005 -0.00119 0.00061 -0.00058 2.07594 A14 2.11401 -0.00003 0.00069 -0.00069 0.00001 2.11401 A15 2.08755 -0.00005 -0.00150 0.00073 -0.00077 2.08679 A16 2.08158 0.00008 0.00076 -0.00003 0.00074 2.08233 A17 2.06542 0.00007 -0.00104 0.00075 -0.00030 2.06512 A18 2.12812 0.00019 0.00426 -0.00187 0.00239 2.13051 A19 2.08347 -0.00027 -0.00307 0.00096 -0.00210 2.08136 A20 2.10775 -0.00004 0.00037 -0.00009 0.00028 2.10803 A21 2.07584 0.00005 -0.00221 0.00130 -0.00091 2.07493 A22 2.09955 -0.00001 0.00185 -0.00122 0.00063 2.10019 A23 2.10285 -0.00001 0.00031 -0.00048 -0.00017 2.10268 A24 2.06797 0.00007 -0.00118 0.00081 -0.00036 2.06760 A25 2.11223 -0.00006 0.00086 -0.00034 0.00052 2.11276 A26 2.18315 0.00003 0.00291 -0.00377 -0.00086 2.18230 A27 2.31816 0.00009 -0.00376 0.00054 -0.00323 2.31493 A28 1.99869 -0.00006 0.00167 -0.00037 0.00130 1.99998 A29 1.96621 -0.00003 0.00213 -0.00018 0.00193 1.96814 A30 2.17789 -0.00006 -0.00337 0.00004 -0.00331 2.17458 A31 2.03707 0.00001 0.00239 -0.00002 0.00239 2.03946 A32 2.06701 0.00006 0.00083 -0.00006 0.00078 2.06779 A33 2.10007 0.00001 -0.00020 0.00011 -0.00011 2.09997 A34 2.09492 -0.00002 -0.00064 -0.00002 -0.00066 2.09426 A35 2.08814 0.00002 0.00086 -0.00010 0.00076 2.08889 A36 2.10415 -0.00002 -0.00030 -0.00006 -0.00036 2.10378 A37 2.08520 0.00002 0.00022 0.00009 0.00031 2.08551 A38 2.09383 0.00000 0.00008 -0.00003 0.00006 2.09389 A39 2.08947 0.00000 0.00020 0.00003 0.00023 2.08969 A40 2.09658 -0.00002 0.00004 -0.00016 -0.00011 2.09647 A41 2.09711 0.00001 -0.00025 0.00013 -0.00012 2.09699 A42 2.09053 -0.00001 0.00013 -0.00005 0.00007 2.09061 A43 2.09913 0.00001 -0.00010 0.00002 -0.00008 2.09905 A44 2.09348 0.00000 -0.00003 0.00003 0.00001 2.09349 A45 2.11485 -0.00004 -0.00068 0.00002 -0.00066 2.11419 A46 2.07806 0.00003 0.00033 -0.00001 0.00033 2.07839 A47 2.09027 0.00001 0.00034 -0.00001 0.00033 2.09060 D1 3.13696 0.00000 0.00045 0.00002 0.00047 3.13743 D2 -1.07254 0.00003 -0.00007 0.00076 0.00069 -1.07185 D3 1.06302 -0.00003 0.00077 -0.00049 0.00028 1.06331 D4 0.00851 -0.00003 -0.00005 -0.00052 -0.00057 0.00795 D5 -3.12521 -0.00000 0.00048 -0.00045 0.00003 -3.12519 D6 3.13280 0.00001 -0.00058 0.00030 -0.00028 3.13252 D7 -0.00909 0.00000 -0.00105 0.00072 -0.00033 -0.00942 D8 -0.01691 -0.00002 -0.00112 0.00024 -0.00089 -0.01780 D9 3.12438 -0.00002 -0.00159 0.00065 -0.00094 3.12344 D10 3.12981 -0.00002 0.00012 -0.00045 -0.00033 3.12948 D11 0.00583 -0.00001 0.00027 -0.00001 0.00025 0.00608 D12 -0.00439 0.00001 0.00061 -0.00038 0.00023 -0.00416 D13 -3.12836 0.00001 0.00075 0.00006 0.00081 -3.12755 D14 0.00715 0.00001 0.00091 -0.00026 0.00066 0.00781 D15 3.13853 -0.00003 -0.00129 0.00032 -0.00097 3.13757 D16 -3.13415 0.00001 0.00137 -0.00066 0.00071 -3.13344 D17 -0.00276 -0.00002 -0.00083 -0.00009 -0.00092 -0.00368 D18 0.02340 0.00002 -0.00020 0.00042 0.00023 0.02363 D19 3.04491 -0.00005 0.00105 -0.00109 -0.00002 3.04489 D20 -3.10802 0.00005 0.00202 -0.00016 0.00186 -3.10616 D21 -0.08651 -0.00002 0.00327 -0.00167 0.00161 -0.08490 D22 -0.04483 -0.00003 -0.00033 -0.00057 -0.00091 -0.04574 D23 3.10672 -0.00003 -0.00057 -0.00052 -0.00111 3.10561 D24 -3.06949 0.00001 -0.00210 0.00110 -0.00098 -3.07047 D25 0.08206 0.00002 -0.00235 0.00115 -0.00118 0.08088 D26 1.14463 0.00012 -0.01112 0.00014 -0.01100 1.13363 D27 -2.11825 0.00007 -0.00972 -0.00141 -0.01112 -2.12938 D28 0.03581 0.00002 0.00014 0.00054 0.00068 0.03650 D29 -3.12385 0.00001 -0.00003 0.00011 0.00008 -3.12377 D30 -3.11587 0.00001 0.00037 0.00051 0.00088 -3.11499 D31 0.00765 0.00001 0.00020 0.00007 0.00027 0.00792 D32 0.11527 0.00037 0.00358 0.00041 0.00399 0.11925 D33 -3.04555 0.00031 0.00386 0.00010 0.00396 -3.04158 D34 0.30959 0.00022 0.03294 0.00141 0.03435 0.34393 D35 -2.88620 0.00017 0.03082 0.00054 0.03136 -2.85483 D36 -2.81306 0.00028 0.03266 0.00172 0.03437 -2.77869 D37 0.27435 0.00024 0.03054 0.00084 0.03139 0.30574 D38 3.09905 -0.00001 -0.00161 0.00005 -0.00157 3.09748 D39 -0.03096 0.00004 -0.00107 0.00062 -0.00046 -0.03141 D40 0.01250 0.00004 0.00048 0.00093 0.00141 0.01392 D41 -3.11750 0.00008 0.00101 0.00150 0.00253 -3.11498 D42 -3.11694 0.00000 0.00062 -0.00007 0.00056 -3.11638 D43 0.02893 0.00000 0.00100 -0.00012 0.00088 0.02981 D44 -0.02596 -0.00004 -0.00148 -0.00089 -0.00237 -0.02833 D45 3.11992 -0.00004 -0.00111 -0.00094 -0.00205 3.11787 D46 0.00709 -0.00000 0.00046 -0.00013 0.00033 0.00742 D47 -3.13356 0.00001 0.00047 0.00020 0.00067 -3.13289 D48 3.13715 -0.00005 -0.00010 -0.00070 -0.00079 3.13636 D49 -0.00351 -0.00004 -0.00009 -0.00037 -0.00045 -0.00396 D50 -0.01376 -0.00003 -0.00039 -0.00075 -0.00115 -0.01491 D51 3.13640 -0.00001 0.00008 -0.00023 -0.00016 3.13624 D52 3.12688 -0.00003 -0.00040 -0.00109 -0.00149 3.12540 D53 -0.00614 -0.00002 0.00007 -0.00057 -0.00049 -0.00663 D54 0.00050 0.00002 -0.00061 0.00080 0.00019 0.00069 D55 -3.13202 0.00002 -0.00064 0.00136 0.00072 -3.13130 D56 3.13352 -0.00000 -0.00108 0.00028 -0.00080 3.13272 D57 0.00100 0.00000 -0.00111 0.00084 -0.00027 0.00073 D58 0.01962 0.00002 0.00156 0.00002 0.00158 0.02120 D59 -3.12628 0.00002 0.00118 0.00007 0.00125 -3.12503 D60 -3.13101 0.00001 0.00159 -0.00054 0.00106 -3.12996 D61 0.00627 0.00001 0.00122 -0.00048 0.00073 0.00700 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.104508 0.001800 NO RMS Displacement 0.026986 0.001200 NO Predicted change in Energy=-1.227846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730508 -0.256499 0.372976 2 8 0 -0.260928 0.247283 1.611262 3 6 0 1.043290 0.006526 1.950644 4 6 0 1.959265 -0.695681 1.161040 5 6 0 3.272647 -0.872050 1.605430 6 6 0 3.693285 -0.363757 2.840736 7 6 0 2.750924 0.307681 3.642517 8 6 0 1.452981 0.508629 3.195367 9 1 0 0.727220 1.040261 3.803216 10 1 0 3.058524 0.675827 4.616811 11 7 0 4.975536 -0.626434 3.359720 12 6 0 6.073090 -0.230095 2.838927 13 6 0 6.377416 0.673218 1.702086 14 6 0 5.479597 1.616332 1.168484 15 6 0 5.877040 2.457219 0.131837 16 6 0 7.167565 2.370404 -0.397959 17 6 0 8.070937 1.445670 0.128043 18 6 0 7.679935 0.615580 1.176292 19 1 0 8.388889 -0.094464 1.596582 20 1 0 9.079389 1.377365 -0.270802 21 1 0 7.468885 3.026529 -1.210155 22 1 0 5.175359 3.186138 -0.264617 23 1 0 4.477990 1.698788 1.571870 24 1 0 6.975348 -0.613861 3.329090 25 1 0 3.977804 -1.421748 0.988732 26 1 0 1.669622 -1.110624 0.202226 27 1 0 -1.778903 0.040629 0.305704 28 1 0 -0.178314 0.171561 -0.474892 29 1 0 -0.661323 -1.351935 0.328593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416916 0.000000 3 C 2.388426 1.368989 0.000000 4 C 2.837041 2.453801 1.398420 0.000000 5 C 4.233568 3.706629 2.420971 1.397699 0.000000 6 C 5.066684 4.185783 2.819902 2.436879 1.400456 7 C 4.809217 3.633305 2.422631 2.791270 2.411158 8 C 3.649512 2.348442 1.403314 2.417679 2.783048 9 H 3.946277 2.531781 2.144885 3.393011 3.868642 10 H 5.765078 4.498415 3.408456 3.877081 3.392666 11 N 6.451080 5.589369 4.224771 3.733214 2.457171 12 C 7.236751 6.469532 5.113113 4.467173 3.126676 13 C 7.290644 6.652615 5.381372 4.656896 3.469407 14 C 6.534963 5.918106 4.783730 4.211675 3.354638 15 C 7.147175 6.689333 5.716564 5.133128 4.476424 16 C 8.359098 7.982927 6.972130 6.241614 5.449538 17 C 8.967877 8.547283 7.401408 6.557820 5.529746 18 C 8.493609 7.961291 6.709369 5.869047 4.671337 19 H 9.202547 8.656578 7.354820 6.472343 5.175002 20 H 9.965844 9.594831 8.449432 7.552739 6.503719 21 H 8.972994 8.685310 7.771701 7.059272 6.382386 22 H 6.865678 6.458251 5.664919 5.238729 4.856571 23 H 5.691128 4.956386 3.847646 3.499462 2.839574 24 H 8.261146 7.487068 6.121625 5.465183 4.092390 25 H 4.889290 4.597832 3.402442 2.152060 1.086154 26 H 2.553294 2.748876 2.167322 1.084156 2.143733 27 H 1.091761 2.012817 3.266767 3.904824 5.295321 28 H 1.098652 2.089162 2.720805 2.828007 4.162451 29 H 1.098516 2.088793 2.717016 2.826857 4.163740 6 7 8 9 10 6 C 0.000000 7 C 1.407738 0.000000 8 C 2.430181 1.387436 0.000000 9 H 3.419821 2.158212 1.085745 0.000000 10 H 2.153625 1.086001 2.150866 2.495942 0.000000 11 N 1.408017 2.429289 3.704561 4.585058 2.636494 12 C 2.383557 3.460021 4.692352 5.578708 3.615132 13 C 3.094576 4.129205 5.148499 6.039386 4.417089 14 C 3.147712 3.908845 4.642080 5.464318 4.317072 15 C 4.479378 5.168945 5.723157 6.481315 5.588594 16 C 5.480456 6.331429 7.002476 7.803666 6.701024 17 C 5.458623 6.476812 7.354174 8.222010 6.772443 18 C 4.429769 5.520165 6.546989 7.444551 5.761792 19 H 4.865093 6.011174 7.143294 8.053447 6.174781 20 H 6.459357 7.517164 8.422062 9.298924 7.786638 21 H 6.492989 7.293813 7.870168 8.633029 7.676628 22 H 4.943836 5.424859 5.744270 6.398281 5.883111 23 H 2.545559 3.034059 3.633579 4.413710 3.511837 24 H 3.327608 4.335116 5.636878 6.480742 4.320073 25 H 2.151793 3.396871 3.869150 4.954705 4.290438 26 H 3.408043 3.875101 3.409957 4.299018 4.960748 27 H 6.044398 5.632493 4.360533 4.417296 6.510746 28 H 5.125352 5.054901 4.030576 4.458345 6.054490 29 H 5.123472 5.037842 4.018753 4.441133 6.028092 11 12 13 14 15 11 N 0.000000 12 C 1.277863 0.000000 13 C 2.530239 1.483575 0.000000 14 C 3.175782 2.559669 1.407222 0.000000 15 C 4.554213 3.819480 2.428728 1.392727 0.000000 16 C 5.282630 4.293937 2.813355 2.423139 1.397739 17 C 4.931415 3.761446 2.437685 2.797621 2.415871 18 C 3.691033 2.462005 1.405823 2.417241 2.780819 19 H 3.878482 2.631490 2.155572 3.402068 3.868585 20 H 5.834167 4.614344 3.418884 3.884218 3.403416 21 H 6.359613 5.380418 3.900067 3.406441 2.158477 22 H 5.264167 4.701973 3.409931 2.147238 1.086671 23 H 2.974998 2.805417 2.162538 1.082930 2.146219 24 H 2.000085 1.096177 2.158989 3.446628 4.567301 25 H 2.692504 3.038665 3.264337 3.393763 4.403153 26 H 4.597094 5.207500 5.253094 4.783916 5.516958 27 H 7.442744 8.254956 8.299132 7.477503 8.030168 28 H 6.473270 7.086803 6.925929 6.066301 6.500744 29 H 6.441139 7.274107 7.451952 6.872186 7.569582 16 17 18 19 20 16 C 0.000000 17 C 1.395669 0.000000 18 C 2.412509 1.393111 0.000000 19 H 3.397852 2.151677 1.087851 0.000000 20 H 2.158093 1.086608 2.152410 2.475923 0.000000 21 H 1.086718 2.156931 3.398874 4.297065 2.489146 22 H 2.156870 3.401145 3.867414 4.955117 4.302691 23 H 3.400752 3.880461 3.403275 4.302499 4.967054 24 H 4.778460 3.960895 2.577306 2.295529 4.620735 25 H 5.145669 5.071155 4.229854 4.646379 5.953791 26 H 6.534918 6.893256 6.328700 6.937244 7.830612 27 H 9.271584 9.951133 9.516202 10.250298 10.955442 28 H 7.668296 8.368813 8.042117 8.818092 9.338130 29 H 8.699148 9.171651 8.611986 9.224715 10.133599 21 22 23 24 25 21 H 0.000000 22 H 2.485916 0.000000 23 H 4.295115 2.463985 0.000000 24 H 5.839585 5.531246 3.830530 0.000000 25 H 6.067118 4.923173 3.213717 3.887831 0.000000 26 H 7.262389 5.565096 4.201862 6.178574 2.458270 27 H 9.835395 7.653839 6.595557 9.284725 5.978690 28 H 8.195798 6.147658 5.310633 8.140150 4.685525 29 H 9.361569 7.417066 6.104522 8.238111 4.686380 26 27 28 29 26 H 0.000000 27 H 3.637089 0.000000 28 H 2.348905 1.785597 0.000000 29 H 2.346808 1.785705 1.788834 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 4.525621 -1.748241 -0.600903 2 8 0 4.123400 -0.786645 0.358891 3 6 0 2.951408 -0.113053 0.142463 4 6 0 2.107887 -0.306948 -0.955924 5 6 0 0.927035 0.432348 -1.068136 6 6 0 0.570973 1.379181 -0.099629 7 6 0 1.448013 1.591676 0.980821 8 6 0 2.608446 0.842447 1.111322 9 1 0 3.279664 0.991318 1.951647 10 1 0 1.197405 2.347719 1.719057 11 7 0 -0.552306 2.214968 -0.248681 12 6 0 -1.765327 1.814524 -0.282719 13 6 0 -2.392383 0.488453 -0.060614 14 6 0 -1.784829 -0.577197 0.628982 15 6 0 -2.476520 -1.768939 0.831476 16 6 0 -3.777769 -1.926160 0.345980 17 6 0 -4.395485 -0.874032 -0.331771 18 6 0 -3.710802 0.324492 -0.520208 19 1 0 -4.197871 1.149900 -1.034878 20 1 0 -5.410292 -0.983423 -0.704488 21 1 0 -4.309371 -2.860788 0.503535 22 1 0 -1.997381 -2.580212 1.372879 23 1 0 -0.779014 -0.468583 1.015347 24 1 0 -2.498599 2.598868 -0.503444 25 1 0 0.278420 0.279331 -1.925815 26 1 0 2.352743 -1.025274 -1.730165 27 1 0 5.472428 -2.155037 -0.240326 28 1 0 3.793382 -2.562310 -0.691206 29 1 0 4.679809 -1.294429 -1.589344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0881683 0.2733100 0.2391797 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 976.9521973186 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002242 -0.000177 0.000067 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.263099292 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000086062 0.000102983 0.000212915 2 8 0.000019294 -0.000083233 -0.000067706 3 6 -0.000013211 0.000164357 0.000239816 4 6 0.000322312 -0.000124325 0.000019825 5 6 -0.000054744 -0.000057765 -0.000250144 6 6 -0.001058957 0.000520700 -0.000013814 7 6 0.000774006 -0.000316566 -0.000034510 8 6 -0.000490650 -0.000033017 -0.000390079 9 1 0.000074716 0.000014297 0.000055399 10 1 -0.000080784 0.000026059 0.000012539 11 7 0.000625261 -0.000230656 0.000526199 12 6 -0.000132658 -0.000046025 -0.000120809 13 6 0.000047410 0.000144055 -0.000208688 14 6 0.000067390 -0.000075247 0.000069592 15 6 -0.000008898 0.000033605 -0.000024676 16 6 0.000010506 0.000005975 0.000016563 17 6 0.000007195 0.000024853 -0.000027339 18 6 -0.000026040 -0.000116942 0.000020623 19 1 0.000005595 0.000019197 0.000004527 20 1 -0.000001916 0.000003229 0.000007144 21 1 -0.000018486 -0.000003727 -0.000015886 22 1 0.000007895 0.000000811 -0.000000735 23 1 -0.000028525 0.000016020 0.000054704 24 1 0.000010539 0.000036795 0.000066703 25 1 -0.000030724 0.000027601 0.000017736 26 1 -0.000093904 0.000000600 -0.000061084 27 1 -0.000014366 -0.000011681 -0.000031481 28 1 -0.000000105 -0.000013034 -0.000041209 29 1 -0.000004214 -0.000028921 -0.000036126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058957 RMS 0.000207293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685685 RMS 0.000100170 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -2.15D-05 DEPred=-1.23D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 2.3411D+00 2.0597D-01 Trust test= 1.75D+00 RLast= 6.87D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00278 0.00849 0.01458 0.01836 0.02061 Eigenvalues --- 0.02093 0.02114 0.02125 0.02131 0.02141 Eigenvalues --- 0.02149 0.02155 0.02158 0.02166 0.02171 Eigenvalues --- 0.02175 0.02180 0.02187 0.02193 0.02194 Eigenvalues --- 0.02237 0.02286 0.03973 0.04916 0.10143 Eigenvalues --- 0.10637 0.15734 0.15900 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16016 Eigenvalues --- 0.16072 0.16142 0.16178 0.16704 0.21573 Eigenvalues --- 0.21921 0.21997 0.22774 0.23084 0.23233 Eigenvalues --- 0.23842 0.24655 0.24915 0.25205 0.33704 Eigenvalues --- 0.33767 0.34051 0.34351 0.34643 0.34788 Eigenvalues --- 0.35079 0.35193 0.35194 0.35211 0.35342 Eigenvalues --- 0.35424 0.35679 0.35845 0.37025 0.39814 Eigenvalues --- 0.41888 0.42049 0.42389 0.43332 0.44269 Eigenvalues --- 0.45451 0.45702 0.45925 0.46396 0.46711 Eigenvalues --- 0.47203 0.47344 0.47727 0.54810 0.64600 Eigenvalues --- 0.79098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.25972695D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86441 -1.01383 -0.15951 0.31029 0.04378 RFO-DIIS coefs: -0.16083 0.01592 0.09402 0.00574 Iteration 1 RMS(Cart)= 0.02598895 RMS(Int)= 0.00016905 Iteration 2 RMS(Cart)= 0.00033578 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67758 -0.00013 0.00029 -0.00035 -0.00007 2.67752 R2 2.06313 0.00001 -0.00000 -0.00002 -0.00002 2.06311 R3 2.07615 0.00003 -0.00004 0.00004 -0.00000 2.07615 R4 2.07589 0.00003 -0.00004 0.00007 0.00003 2.07592 R5 2.58701 -0.00010 -0.00029 0.00002 -0.00027 2.58674 R6 2.64263 0.00012 -0.00028 0.00050 0.00022 2.64285 R7 2.65188 -0.00023 0.00047 -0.00061 -0.00014 2.65174 R8 2.64127 -0.00019 0.00022 -0.00047 -0.00025 2.64102 R9 2.04876 0.00008 -0.00002 0.00008 0.00006 2.04882 R10 2.64648 0.00017 -0.00024 0.00032 0.00008 2.64656 R11 2.05253 -0.00004 -0.00012 0.00000 -0.00012 2.05241 R12 2.66024 -0.00048 0.00066 -0.00097 -0.00031 2.65993 R13 2.66077 0.00069 -0.00026 0.00123 0.00097 2.66173 R14 2.62187 0.00033 -0.00042 0.00057 0.00014 2.62202 R15 2.05224 -0.00000 -0.00005 0.00004 -0.00001 2.05223 R16 2.05176 -0.00001 -0.00001 -0.00001 -0.00003 2.05173 R17 2.41481 0.00003 -0.00002 0.00018 0.00016 2.41497 R18 2.80355 0.00012 0.00041 0.00028 0.00069 2.80424 R19 2.07147 0.00003 0.00002 0.00000 0.00002 2.07150 R20 2.65926 -0.00009 -0.00041 -0.00001 -0.00043 2.65884 R21 2.65662 -0.00002 -0.00044 0.00004 -0.00040 2.65622 R22 2.63187 0.00003 -0.00008 0.00006 -0.00002 2.63185 R23 2.04644 0.00005 0.00036 -0.00001 0.00035 2.04680 R24 2.64134 -0.00000 0.00014 -0.00005 0.00009 2.64143 R25 2.05351 -0.00000 0.00001 -0.00002 -0.00000 2.05351 R26 2.63743 0.00002 -0.00004 0.00005 0.00001 2.63744 R27 2.05360 0.00000 -0.00000 0.00001 0.00001 2.05360 R28 2.63260 0.00005 0.00028 -0.00003 0.00025 2.63285 R29 2.05339 -0.00000 0.00002 -0.00001 0.00001 2.05340 R30 2.05574 -0.00001 0.00000 0.00001 0.00001 2.05575 A1 1.84973 0.00004 0.00034 -0.00056 -0.00022 1.84951 A2 1.94910 0.00003 -0.00026 0.00041 0.00015 1.94924 A3 1.94872 0.00003 -0.00026 0.00044 0.00018 1.94889 A4 1.90610 -0.00003 0.00014 -0.00017 -0.00002 1.90608 A5 1.90644 -0.00003 0.00005 -0.00014 -0.00009 1.90636 A6 1.90254 -0.00004 0.00001 -0.00002 -0.00001 1.90254 A7 2.05992 -0.00007 -0.00022 0.00038 0.00016 2.06008 A8 2.18016 -0.00006 -0.00005 -0.00007 -0.00012 2.18004 A9 2.02095 0.00001 -0.00001 -0.00007 -0.00008 2.02087 A10 2.08205 0.00005 0.00006 0.00014 0.00019 2.08224 A11 2.09362 -0.00004 0.00011 -0.00013 -0.00002 2.09361 A12 2.11362 -0.00006 0.00003 -0.00025 -0.00022 2.11340 A13 2.07594 0.00010 -0.00014 0.00038 0.00024 2.07618 A14 2.11401 -0.00005 0.00002 -0.00019 -0.00016 2.11385 A15 2.08679 0.00002 -0.00072 0.00039 -0.00033 2.08646 A16 2.08233 0.00003 0.00069 -0.00020 0.00049 2.08282 A17 2.06512 0.00015 -0.00028 0.00042 0.00014 2.06526 A18 2.13051 -0.00015 0.00288 -0.00114 0.00174 2.13225 A19 2.08136 -0.00000 -0.00266 0.00075 -0.00191 2.07945 A20 2.10803 -0.00008 0.00032 -0.00021 0.00012 2.10814 A21 2.07493 0.00013 -0.00084 0.00073 -0.00011 2.07482 A22 2.10019 -0.00005 0.00052 -0.00052 -0.00001 2.10018 A23 2.10268 -0.00002 -0.00029 -0.00003 -0.00031 2.10236 A24 2.06760 0.00010 -0.00019 0.00053 0.00034 2.06794 A25 2.11276 -0.00009 0.00046 -0.00049 -0.00004 2.11272 A26 2.18230 -0.00043 -0.00001 -0.00162 -0.00163 2.18067 A27 2.31493 -0.00002 -0.00208 0.00042 -0.00166 2.31326 A28 1.99998 -0.00001 0.00090 -0.00038 0.00051 2.00049 A29 1.96814 0.00003 0.00119 -0.00004 0.00115 1.96929 A30 2.17458 -0.00011 -0.00285 0.00017 -0.00268 2.17190 A31 2.03946 0.00005 0.00213 -0.00016 0.00198 2.04143 A32 2.06779 0.00006 0.00059 -0.00001 0.00057 2.06836 A33 2.09997 0.00000 -0.00001 0.00004 0.00004 2.10000 A34 2.09426 -0.00002 -0.00065 0.00003 -0.00061 2.09364 A35 2.08889 0.00002 0.00065 -0.00008 0.00057 2.08947 A36 2.10378 -0.00002 -0.00032 -0.00003 -0.00035 2.10344 A37 2.08551 0.00002 0.00032 -0.00000 0.00032 2.08583 A38 2.09389 0.00000 -0.00000 0.00003 0.00003 2.09392 A39 2.08969 0.00000 0.00013 -0.00001 0.00013 2.08982 A40 2.09647 -0.00002 -0.00010 -0.00003 -0.00013 2.09633 A41 2.09699 0.00001 -0.00004 0.00004 0.00001 2.09700 A42 2.09061 -0.00000 0.00010 0.00004 0.00015 2.09075 A43 2.09905 0.00000 -0.00010 0.00001 -0.00008 2.09897 A44 2.09349 -0.00000 -0.00001 -0.00006 -0.00006 2.09342 A45 2.11419 -0.00004 -0.00055 -0.00002 -0.00057 2.11362 A46 2.07839 0.00003 0.00025 0.00005 0.00030 2.07869 A47 2.09060 0.00001 0.00030 -0.00003 0.00027 2.09087 D1 3.13743 0.00000 0.00079 0.00001 0.00080 3.13822 D2 -1.07185 0.00001 0.00102 -0.00031 0.00072 -1.07113 D3 1.06331 -0.00001 0.00066 0.00028 0.00094 1.06425 D4 0.00795 -0.00002 -0.00118 -0.00033 -0.00150 0.00644 D5 -3.12519 -0.00001 -0.00048 -0.00051 -0.00099 -3.12618 D6 3.13252 0.00000 -0.00022 0.00005 -0.00016 3.13236 D7 -0.00942 0.00001 -0.00020 0.00007 -0.00013 -0.00955 D8 -0.01780 -0.00000 -0.00093 0.00024 -0.00069 -0.01849 D9 3.12344 0.00000 -0.00092 0.00026 -0.00066 3.12278 D10 3.12948 -0.00001 -0.00066 0.00008 -0.00058 3.12890 D11 0.00608 -0.00001 0.00020 -0.00022 -0.00002 0.00606 D12 -0.00416 -0.00000 -0.00001 -0.00009 -0.00009 -0.00426 D13 -3.12755 0.00000 0.00085 -0.00039 0.00046 -3.12709 D14 0.00781 0.00001 0.00085 -0.00020 0.00065 0.00846 D15 3.13757 0.00001 -0.00042 0.00032 -0.00010 3.13747 D16 -3.13344 0.00000 0.00084 -0.00022 0.00062 -3.13282 D17 -0.00368 0.00000 -0.00044 0.00030 -0.00013 -0.00381 D18 0.02363 -0.00000 0.00016 0.00002 0.00018 0.02381 D19 3.04489 -0.00000 -0.00066 0.00040 -0.00025 3.04464 D20 -3.10616 -0.00000 0.00144 -0.00051 0.00094 -3.10523 D21 -0.08490 -0.00000 0.00062 -0.00012 0.00050 -0.08440 D22 -0.04574 -0.00000 -0.00112 0.00014 -0.00099 -0.04672 D23 3.10561 -0.00000 -0.00132 0.00042 -0.00090 3.10471 D24 -3.07047 0.00001 -0.00072 -0.00010 -0.00082 -3.07129 D25 0.08088 0.00001 -0.00092 0.00018 -0.00074 0.08014 D26 1.13363 -0.00011 -0.02206 -0.00047 -0.02253 1.11110 D27 -2.12938 -0.00011 -0.02271 -0.00011 -0.02282 -2.15220 D28 0.03650 0.00001 0.00105 -0.00011 0.00094 0.03744 D29 -3.12377 0.00000 0.00016 0.00021 0.00038 -3.12340 D30 -3.11499 0.00001 0.00125 -0.00039 0.00086 -3.11413 D31 0.00792 0.00001 0.00036 -0.00007 0.00029 0.00821 D32 0.11925 0.00002 0.00339 0.00050 0.00389 0.12314 D33 -3.04158 0.00001 0.00291 0.00030 0.00321 -3.03837 D34 0.34393 0.00007 0.02811 -0.00002 0.02809 0.37202 D35 -2.85483 0.00007 0.02552 -0.00002 0.02550 -2.82933 D36 -2.77869 0.00007 0.02859 0.00017 0.02876 -2.74992 D37 0.30574 0.00007 0.02600 0.00017 0.02617 0.33191 D38 3.09748 0.00001 -0.00138 -0.00033 -0.00171 3.09577 D39 -0.03141 0.00002 -0.00096 -0.00022 -0.00117 -0.03259 D40 0.01392 0.00001 0.00120 -0.00032 0.00088 0.01479 D41 -3.11498 0.00002 0.00162 -0.00021 0.00141 -3.11357 D42 -3.11638 -0.00000 0.00058 0.00048 0.00106 -3.11532 D43 0.02981 -0.00001 0.00067 0.00046 0.00113 0.03094 D44 -0.02833 -0.00001 -0.00197 0.00048 -0.00148 -0.02981 D45 3.11787 -0.00001 -0.00188 0.00046 -0.00142 3.11645 D46 0.00742 0.00000 0.00025 -0.00008 0.00017 0.00759 D47 -3.13289 0.00000 0.00034 0.00011 0.00045 -3.13244 D48 3.13636 -0.00001 -0.00018 -0.00020 -0.00037 3.13598 D49 -0.00396 -0.00001 -0.00008 -0.00001 -0.00009 -0.00405 D50 -0.01491 -0.00001 -0.00097 0.00034 -0.00063 -0.01554 D51 3.13624 -0.00001 -0.00040 -0.00003 -0.00044 3.13581 D52 3.12540 -0.00001 -0.00106 0.00015 -0.00091 3.12449 D53 -0.00663 -0.00001 -0.00049 -0.00022 -0.00072 -0.00735 D54 0.00069 0.00001 0.00021 -0.00018 0.00002 0.00072 D55 -3.13130 0.00001 0.00072 -0.00025 0.00047 -3.13083 D56 3.13272 0.00001 -0.00036 0.00019 -0.00017 3.13255 D57 0.00073 0.00001 0.00016 0.00012 0.00028 0.00101 D58 0.02120 -0.00000 0.00127 -0.00023 0.00104 0.02224 D59 -3.12503 0.00001 0.00118 -0.00021 0.00097 -3.12406 D60 -3.12996 -0.00000 0.00076 -0.00016 0.00059 -3.12936 D61 0.00700 0.00001 0.00067 -0.00014 0.00052 0.00752 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.085539 0.001800 NO RMS Displacement 0.025964 0.001200 NO Predicted change in Energy=-5.784900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716549 -0.260882 0.359794 2 8 0 -0.258359 0.234526 1.605661 3 6 0 1.045913 0.002143 1.950058 4 6 0 1.972155 -0.685372 1.159298 5 6 0 3.284563 -0.854106 1.609088 6 6 0 3.693885 -0.353331 2.851295 7 6 0 2.741361 0.302059 3.654057 8 6 0 1.444217 0.496463 3.201492 9 1 0 0.710691 1.016206 3.810277 10 1 0 3.040355 0.663197 4.633630 11 7 0 4.975415 -0.608254 3.377270 12 6 0 6.073006 -0.215985 2.853279 13 6 0 6.374897 0.677956 1.707935 14 6 0 5.484271 1.636258 1.190167 15 6 0 5.877056 2.469071 0.145273 16 6 0 7.155760 2.358422 -0.408331 17 6 0 8.052280 1.418536 0.102323 18 6 0 7.666460 0.596867 1.159265 19 1 0 8.370662 -0.124474 1.568167 20 1 0 9.051839 1.332100 -0.314972 21 1 0 7.453456 3.008032 -1.227079 22 1 0 5.181484 3.210372 -0.238787 23 1 0 4.492146 1.736711 1.612944 24 1 0 6.975628 -0.594170 3.347118 25 1 0 3.997382 -1.392470 0.991313 26 1 0 1.690920 -1.094501 0.195459 27 1 0 -1.766936 0.028356 0.289490 28 1 0 -0.163162 0.180009 -0.480688 29 1 0 -0.638236 -1.355244 0.304966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416881 0.000000 3 C 2.388387 1.368845 0.000000 4 C 2.836993 2.453701 1.398536 0.000000 5 C 4.233385 3.706404 2.420946 1.397568 0.000000 6 C 5.066364 4.185381 2.819636 2.436690 1.400500 7 C 4.808971 3.633016 2.422417 2.791150 2.411158 8 C 3.649346 2.348202 1.403241 2.417852 2.783283 9 H 3.946365 2.531879 2.145020 3.393280 3.868866 10 H 5.764887 4.498207 3.408276 3.876941 3.392595 11 N 6.451688 5.589389 4.224986 3.734289 2.458839 12 C 7.233086 6.468825 5.112245 4.461712 3.119394 13 C 7.279252 6.648848 5.377120 4.641530 3.450674 14 C 6.537494 5.925816 4.790281 4.210211 3.349048 15 C 7.139628 6.690983 5.716898 5.121231 4.461757 16 C 8.332108 7.970964 6.960193 6.212238 5.420008 17 C 8.931915 8.528109 7.383053 6.520088 5.492392 18 C 8.464616 7.945648 6.694079 5.836887 4.637745 19 H 9.168216 8.636568 7.335791 6.436045 5.138330 20 H 9.920398 9.569394 8.425793 7.507702 6.460880 21 H 8.941641 8.671150 7.757975 7.027139 6.351347 22 H 6.869840 6.469123 5.673334 5.237485 4.851075 23 H 5.717627 4.982360 3.872840 3.524575 2.858427 24 H 8.258618 7.486654 6.121184 5.461650 4.088065 25 H 4.888809 4.597377 3.402251 2.151686 1.086090 26 H 2.553004 2.748576 2.167321 1.084189 2.143790 27 H 1.091749 2.012615 3.266542 3.904712 5.295066 28 H 1.098651 2.089232 2.720666 2.828077 4.162135 29 H 1.098529 2.088895 2.717570 2.827146 4.164160 6 7 8 9 10 6 C 0.000000 7 C 1.407574 0.000000 8 C 2.430184 1.387513 0.000000 9 H 3.419755 2.158247 1.085731 0.000000 10 H 2.153404 1.085994 2.150925 2.495969 0.000000 11 N 1.408529 2.428225 3.704141 4.584129 2.634291 12 C 2.383083 3.465468 4.696224 5.584672 3.624856 13 C 3.091707 4.138994 5.155120 6.051239 4.436111 14 C 3.150126 3.921020 4.654740 5.480558 4.333245 15 C 4.478253 5.180742 5.734259 6.498800 5.608333 16 C 5.473879 6.341810 7.008527 7.819023 6.725453 17 C 5.449034 6.485923 7.356737 8.234666 6.798726 18 C 4.421221 5.528788 6.549587 7.455631 5.785884 19 H 4.855002 6.018463 7.143456 8.062467 6.199166 20 H 6.447759 7.525709 8.422572 9.310866 7.814987 21 H 6.485851 7.304219 7.875987 8.649116 7.702053 22 H 4.945861 5.437529 5.759166 6.418511 5.900252 23 H 2.557149 3.047887 3.653981 4.432471 3.519186 24 H 3.327714 4.338946 5.639787 6.485157 4.326945 25 H 2.152081 3.396942 3.869317 4.954858 4.290470 26 H 3.408030 3.875010 3.410024 4.299167 4.960629 27 H 6.043931 5.632048 4.360090 4.417061 6.510347 28 H 5.124780 5.054430 4.030169 4.458164 6.054109 29 H 5.123953 5.038327 4.019364 4.441912 6.028554 11 12 13 14 15 11 N 0.000000 12 C 1.277946 0.000000 13 C 2.529736 1.483941 0.000000 14 C 3.174931 2.557998 1.406997 0.000000 15 C 4.552877 3.818536 2.428549 1.392717 0.000000 16 C 5.280706 4.293953 2.812881 2.422931 1.397786 17 C 4.929529 3.762572 2.437224 2.797405 2.416002 18 C 3.689659 2.463637 1.405613 2.417279 2.781240 19 H 3.877448 2.634220 2.155576 3.402104 3.869001 20 H 5.832225 4.616040 3.418490 3.884005 3.403494 21 H 6.357534 5.380450 3.899596 3.406249 2.158440 22 H 5.263101 4.700596 3.409852 2.147423 1.086669 23 H 2.974098 2.801887 2.162115 1.083118 2.146715 24 H 2.000490 1.096188 2.160116 3.442585 4.565317 25 H 2.695242 3.026425 3.233077 3.379878 4.377266 26 H 4.598724 5.199853 5.231523 4.778703 5.497754 27 H 7.443048 8.252115 8.289959 7.481750 8.025491 28 H 6.473807 7.082509 6.912615 6.066788 6.489674 29 H 6.442835 7.268602 7.435473 6.871518 7.556449 16 17 18 19 20 16 C 0.000000 17 C 1.395673 0.000000 18 C 2.412727 1.393243 0.000000 19 H 3.398133 2.151963 1.087857 0.000000 20 H 2.158047 1.086611 2.152491 2.476251 0.000000 21 H 1.086721 2.156941 3.399077 4.297354 2.489079 22 H 2.156926 3.401250 3.867824 4.955515 4.302715 23 H 3.401018 3.880434 3.403137 4.302198 4.967028 24 H 4.780549 3.967223 2.585057 2.308983 4.629478 25 H 5.099368 5.013408 4.177057 4.589788 5.888735 26 H 6.492436 6.840390 6.284642 6.887978 7.767371 27 H 9.248280 9.918903 9.490452 10.219064 10.913800 28 H 7.636579 8.328706 8.010381 8.781610 9.288219 29 H 8.662938 9.124691 8.573713 9.179909 10.074904 21 22 23 24 25 21 H 0.000000 22 H 2.485864 0.000000 23 H 4.295502 2.464907 0.000000 24 H 5.841871 5.527405 3.822048 0.000000 25 H 6.019147 4.909318 3.228466 3.880341 0.000000 26 H 7.215345 5.559185 4.227516 6.173446 2.458036 27 H 9.807858 7.660604 6.621640 9.282729 5.978183 28 H 8.158902 6.148728 5.336525 8.137185 4.685041 29 H 9.319915 7.416850 6.131216 8.234370 4.686301 26 27 28 29 26 H 0.000000 27 H 3.636814 0.000000 28 H 2.349291 1.785572 0.000000 29 H 2.346262 1.785652 1.788841 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 4.508192 -1.767150 -0.598745 2 8 0 4.121496 -0.787286 0.348823 3 6 0 2.948939 -0.113851 0.135913 4 6 0 2.091235 -0.323407 -0.948676 5 6 0 0.911166 0.417265 -1.058397 6 6 0 0.570284 1.381459 -0.101564 7 6 0 1.461670 1.609837 0.963582 8 6 0 2.621265 0.858929 1.092686 9 1 0 3.303387 1.020096 1.921871 10 1 0 1.222916 2.379654 1.691429 11 7 0 -0.552199 2.219572 -0.248371 12 6 0 -1.765287 1.819062 -0.282389 13 6 0 -2.390417 0.492082 -0.057848 14 6 0 -1.791593 -0.558054 0.662057 15 6 0 -2.479306 -1.751637 0.867179 16 6 0 -3.767753 -1.925700 0.353945 17 6 0 -4.377020 -0.888465 -0.353756 18 6 0 -3.696820 0.312406 -0.544445 19 1 0 -4.177891 1.126761 -1.081873 20 1 0 -5.382220 -1.010954 -0.747829 21 1 0 -4.296236 -2.861786 0.513351 22 1 0 -2.007542 -2.550867 1.432439 23 1 0 -0.795799 -0.435185 1.070030 24 1 0 -2.498904 2.602797 -0.504185 25 1 0 0.251825 0.251840 -1.905449 26 1 0 2.324722 -1.055185 -1.713823 27 1 0 5.458000 -2.170921 -0.242727 28 1 0 3.772134 -2.580044 -0.665502 29 1 0 4.651716 -1.331580 -1.596966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0825588 0.2742887 0.2397509 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 977.2080273076 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004105 -0.000492 0.000408 Ang= 0.48 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) = -671.263108887 A.U. after 11 cycles NFock= 11 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 0.000027715 0.000087350 0.000169978 2 8 0.000024471 -0.000072095 -0.000072976 3 6 -0.000008009 0.000128749 0.000205572 4 6 0.000254021 -0.000091932 0.000007701 5 6 -0.000056533 -0.000043563 -0.000244043 6 6 -0.000717204 0.000437869 0.000170758 7 6 0.000568847 -0.000219808 -0.000052168 8 6 -0.000343036 -0.000034225 -0.000293597 9 1 0.000051247 0.000007553 0.000038546 10 1 -0.000061988 0.000024197 0.000007093 11 7 0.000390390 -0.000216799 0.000310231 12 6 -0.000063928 0.000018749 -0.000118735 13 6 0.000005143 0.000079171 -0.000085438 14 6 0.000013699 -0.000085102 0.000028727 15 6 0.000011949 0.000026655 -0.000018303 16 6 -0.000010225 0.000004084 0.000000810 17 6 0.000008881 0.000005028 -0.000001711 18 6 0.000009429 -0.000047540 0.000018122 19 1 0.000001084 0.000009584 -0.000002389 20 1 -0.000000325 0.000002051 0.000004028 21 1 -0.000006573 0.000000782 -0.000004123 22 1 -0.000000036 -0.000004728 -0.000000693 23 1 -0.000029859 -0.000003043 0.000021247 24 1 0.000008233 -0.000000104 0.000021275 25 1 0.000002684 0.000026255 0.000021724 26 1 -0.000071814 0.000003754 -0.000040504 27 1 -0.000025250 -0.000017280 -0.000048449 28 1 0.000010827 -0.000008645 -0.000023532 29 1 0.000006160 -0.000016966 -0.000019151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717204 RMS 0.000148691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438510 RMS 0.000077915 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -9.60D-06 DEPred=-5.78D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 2.3411D+00 1.9133D-01 Trust test= 1.66D+00 RLast= 6.38D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00247 0.00830 0.01458 0.01817 0.02044 Eigenvalues --- 0.02095 0.02104 0.02126 0.02131 0.02141 Eigenvalues --- 0.02149 0.02153 0.02158 0.02164 0.02170 Eigenvalues --- 0.02176 0.02178 0.02187 0.02194 0.02199 Eigenvalues --- 0.02243 0.02281 0.03843 0.04862 0.10163 Eigenvalues --- 0.10638 0.15664 0.15943 0.15980 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16026 Eigenvalues --- 0.16054 0.16123 0.16144 0.16725 0.21535 Eigenvalues --- 0.21954 0.21997 0.22683 0.23068 0.23296 Eigenvalues --- 0.23825 0.24274 0.24928 0.25240 0.32717 Eigenvalues --- 0.33762 0.34004 0.34051 0.34490 0.34744 Eigenvalues --- 0.35079 0.35193 0.35194 0.35211 0.35342 Eigenvalues --- 0.35425 0.35560 0.35845 0.37052 0.38834 Eigenvalues --- 0.41770 0.41934 0.42257 0.42572 0.44339 Eigenvalues --- 0.45511 0.45698 0.45924 0.46059 0.46595 Eigenvalues --- 0.47274 0.47520 0.47699 0.52042 0.62959 Eigenvalues --- 0.79362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.74468469D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57325 -0.69341 -0.15643 0.31322 0.00641 RFO-DIIS coefs: -0.08004 0.05189 -0.01489 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00939020 RMS(Int)= 0.00001801 Iteration 2 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67752 -0.00009 -0.00021 -0.00010 -0.00031 2.67721 R2 2.06311 0.00002 0.00002 0.00004 0.00007 2.06317 R3 2.07615 0.00002 0.00005 0.00001 0.00006 2.07621 R4 2.07592 0.00002 0.00006 -0.00000 0.00006 2.07598 R5 2.58674 -0.00005 -0.00016 0.00002 -0.00014 2.58660 R6 2.64285 0.00009 0.00038 0.00017 0.00055 2.64340 R7 2.65174 -0.00016 -0.00043 -0.00017 -0.00059 2.65115 R8 2.64102 -0.00015 -0.00047 -0.00012 -0.00059 2.64043 R9 2.04882 0.00005 0.00012 -0.00001 0.00010 2.04892 R10 2.64656 0.00016 0.00044 0.00011 0.00055 2.64711 R11 2.05241 -0.00002 -0.00010 -0.00000 -0.00010 2.05231 R12 2.65993 -0.00037 -0.00086 -0.00030 -0.00116 2.65877 R13 2.66173 0.00041 0.00109 0.00030 0.00138 2.66312 R14 2.62202 0.00024 0.00057 0.00016 0.00072 2.62274 R15 2.05223 -0.00000 -0.00002 -0.00001 -0.00003 2.05220 R16 2.05173 -0.00001 -0.00005 0.00000 -0.00004 2.05169 R17 2.41497 0.00001 0.00019 0.00003 0.00022 2.41519 R18 2.80424 0.00002 0.00031 0.00003 0.00034 2.80458 R19 2.07150 0.00002 0.00008 -0.00004 0.00004 2.07153 R20 2.65884 -0.00006 -0.00017 -0.00002 -0.00019 2.65865 R21 2.65622 0.00000 -0.00006 -0.00001 -0.00007 2.65616 R22 2.63185 0.00002 0.00001 0.00003 0.00004 2.63189 R23 2.04680 0.00004 0.00010 0.00002 0.00012 2.04692 R24 2.64143 -0.00000 0.00002 -0.00000 0.00002 2.64145 R25 2.05351 -0.00000 -0.00001 0.00000 -0.00001 2.05350 R26 2.63744 0.00002 0.00001 0.00001 0.00002 2.63746 R27 2.05360 0.00000 0.00001 -0.00000 0.00000 2.05361 R28 2.63285 0.00002 0.00008 0.00000 0.00009 2.63293 R29 2.05340 -0.00000 -0.00001 0.00001 0.00000 2.05340 R30 2.05575 -0.00001 -0.00001 -0.00001 -0.00002 2.05573 A1 1.84951 0.00008 0.00021 0.00026 0.00047 1.84998 A2 1.94924 -0.00000 0.00015 -0.00012 0.00003 1.94928 A3 1.94889 0.00000 0.00017 -0.00011 0.00006 1.94896 A4 1.90608 -0.00002 -0.00015 0.00003 -0.00012 1.90595 A5 1.90636 -0.00003 -0.00018 0.00001 -0.00017 1.90618 A6 1.90254 -0.00003 -0.00021 -0.00005 -0.00026 1.90228 A7 2.06008 -0.00006 0.00006 0.00007 0.00013 2.06021 A8 2.18004 -0.00006 -0.00043 0.00005 -0.00038 2.17966 A9 2.02087 0.00003 0.00026 -0.00008 0.00018 2.02105 A10 2.08224 0.00003 0.00016 0.00003 0.00019 2.08243 A11 2.09361 -0.00004 -0.00011 -0.00003 -0.00014 2.09347 A12 2.11340 -0.00005 -0.00043 -0.00008 -0.00051 2.11289 A13 2.07618 0.00008 0.00053 0.00011 0.00065 2.07683 A14 2.11385 -0.00003 -0.00014 -0.00009 -0.00022 2.11363 A15 2.08646 0.00004 0.00005 0.00021 0.00026 2.08672 A16 2.08282 -0.00000 0.00008 -0.00012 -0.00004 2.08278 A17 2.06526 0.00011 0.00030 0.00016 0.00046 2.06573 A18 2.13225 -0.00020 0.00004 -0.00031 -0.00026 2.13199 A19 2.07945 0.00010 -0.00039 0.00019 -0.00021 2.07924 A20 2.10814 -0.00007 -0.00012 -0.00008 -0.00020 2.10794 A21 2.07482 0.00010 0.00044 0.00020 0.00064 2.07546 A22 2.10018 -0.00003 -0.00032 -0.00012 -0.00044 2.09974 A23 2.10236 -0.00000 -0.00011 0.00001 -0.00010 2.10226 A24 2.06794 0.00007 0.00050 0.00012 0.00061 2.06855 A25 2.11272 -0.00006 -0.00039 -0.00012 -0.00051 2.11221 A26 2.18067 -0.00044 -0.00112 -0.00068 -0.00180 2.17887 A27 2.31326 -0.00009 0.00001 -0.00003 -0.00003 2.31324 A28 2.00049 0.00003 0.00001 -0.00011 -0.00011 2.00038 A29 1.96929 0.00005 -0.00002 0.00015 0.00012 1.96941 A30 2.17190 -0.00008 -0.00056 -0.00005 -0.00061 2.17129 A31 2.04143 0.00004 0.00042 -0.00002 0.00040 2.04183 A32 2.06836 0.00004 0.00011 0.00006 0.00018 2.06853 A33 2.10000 -0.00001 0.00006 -0.00005 0.00001 2.10001 A34 2.09364 -0.00001 -0.00018 0.00003 -0.00015 2.09349 A35 2.08947 0.00001 0.00012 0.00002 0.00014 2.08960 A36 2.10344 -0.00001 -0.00009 0.00001 -0.00008 2.10335 A37 2.08583 0.00000 0.00011 -0.00004 0.00007 2.08590 A38 2.09392 0.00000 -0.00002 0.00004 0.00002 2.09394 A39 2.08982 0.00000 0.00000 0.00002 0.00002 2.08983 A40 2.09633 -0.00001 -0.00008 0.00002 -0.00006 2.09628 A41 2.09700 0.00000 0.00008 -0.00004 0.00004 2.09703 A42 2.09075 -0.00000 0.00006 -0.00001 0.00005 2.09080 A43 2.09897 0.00000 -0.00003 0.00001 -0.00002 2.09895 A44 2.09342 -0.00000 -0.00003 -0.00000 -0.00003 2.09339 A45 2.11362 -0.00003 -0.00015 -0.00003 -0.00018 2.11344 A46 2.07869 0.00002 0.00009 0.00005 0.00014 2.07882 A47 2.09087 0.00001 0.00006 -0.00002 0.00004 2.09091 D1 3.13822 0.00000 0.00026 0.00019 0.00044 3.13867 D2 -1.07113 0.00002 0.00029 0.00031 0.00060 -1.07053 D3 1.06425 -0.00002 0.00025 0.00008 0.00033 1.06458 D4 0.00644 -0.00001 -0.00096 -0.00020 -0.00117 0.00528 D5 -3.12618 -0.00001 -0.00067 -0.00022 -0.00089 -3.12707 D6 3.13236 0.00000 0.00008 0.00008 0.00016 3.13252 D7 -0.00955 0.00001 0.00021 -0.00003 0.00018 -0.00937 D8 -0.01849 0.00000 -0.00023 0.00010 -0.00013 -0.01862 D9 3.12278 0.00001 -0.00009 -0.00002 -0.00010 3.12267 D10 3.12890 -0.00001 -0.00042 -0.00007 -0.00049 3.12841 D11 0.00606 -0.00000 -0.00020 -0.00008 -0.00027 0.00579 D12 -0.00426 -0.00000 -0.00014 -0.00008 -0.00022 -0.00448 D13 -3.12709 -0.00000 0.00008 -0.00009 -0.00001 -3.12710 D14 0.00846 0.00001 0.00031 0.00002 0.00033 0.00879 D15 3.13747 0.00001 0.00029 0.00001 0.00031 3.13778 D16 -3.13282 0.00000 0.00018 0.00013 0.00031 -3.13251 D17 -0.00381 0.00001 0.00016 0.00013 0.00028 -0.00353 D18 0.02381 -0.00001 -0.00002 -0.00015 -0.00017 0.02364 D19 3.04464 0.00001 -0.00052 0.00029 -0.00023 3.04441 D20 -3.10523 -0.00001 -0.00000 -0.00014 -0.00014 -3.10537 D21 -0.08440 0.00001 -0.00050 0.00030 -0.00021 -0.08460 D22 -0.04672 0.00001 -0.00035 0.00016 -0.00019 -0.04691 D23 3.10471 0.00001 -0.00028 0.00021 -0.00007 3.10464 D24 -3.07129 0.00001 0.00011 -0.00023 -0.00012 -3.07141 D25 0.08014 0.00000 0.00017 -0.00018 -0.00000 0.08014 D26 1.11110 -0.00012 -0.01089 -0.00022 -0.01110 1.10000 D27 -2.15220 -0.00010 -0.01135 0.00022 -0.01112 -2.16332 D28 0.03744 -0.00000 0.00043 -0.00005 0.00038 0.03782 D29 -3.12340 -0.00000 0.00021 -0.00004 0.00017 -3.12322 D30 -3.11413 0.00000 0.00037 -0.00010 0.00027 -3.11387 D31 0.00821 0.00000 0.00015 -0.00009 0.00006 0.00827 D32 0.12314 -0.00008 0.00163 0.00011 0.00174 0.12488 D33 -3.03837 -0.00007 0.00080 0.00025 0.00105 -3.03732 D34 0.37202 -0.00002 0.00532 0.00009 0.00541 0.37743 D35 -2.82933 -0.00001 0.00472 -0.00001 0.00471 -2.82462 D36 -2.74992 -0.00003 0.00613 -0.00004 0.00609 -2.74383 D37 0.33191 -0.00002 0.00554 -0.00015 0.00539 0.33730 D38 3.09577 0.00001 -0.00039 -0.00013 -0.00052 3.09525 D39 -0.03259 0.00001 -0.00021 -0.00025 -0.00046 -0.03305 D40 0.01479 -0.00000 0.00020 -0.00002 0.00018 0.01498 D41 -3.11357 -0.00000 0.00038 -0.00014 0.00025 -3.11332 D42 -3.11532 -0.00000 0.00040 0.00007 0.00047 -3.11486 D43 0.03094 -0.00001 0.00016 0.00017 0.00033 0.03127 D44 -0.02981 0.00001 -0.00019 -0.00003 -0.00022 -0.03003 D45 3.11645 0.00000 -0.00043 0.00007 -0.00036 3.11609 D46 0.00759 0.00000 -0.00002 0.00005 0.00003 0.00762 D47 -3.13244 -0.00000 0.00001 -0.00004 -0.00003 -3.13247 D48 3.13598 0.00000 -0.00020 0.00017 -0.00004 3.13595 D49 -0.00405 -0.00000 -0.00017 0.00007 -0.00010 -0.00415 D50 -0.01554 -0.00000 -0.00017 -0.00003 -0.00020 -0.01574 D51 3.13581 -0.00000 -0.00034 0.00017 -0.00017 3.13564 D52 3.12449 0.00000 -0.00021 0.00007 -0.00014 3.12435 D53 -0.00735 0.00000 -0.00037 0.00027 -0.00011 -0.00746 D54 0.00072 0.00000 0.00019 -0.00003 0.00016 0.00088 D55 -3.13083 0.00000 0.00028 -0.00004 0.00024 -3.13059 D56 3.13255 0.00000 0.00035 -0.00023 0.00013 3.13268 D57 0.00101 0.00000 0.00044 -0.00024 0.00020 0.00121 D58 0.02224 -0.00001 -0.00001 0.00006 0.00005 0.02229 D59 -3.12406 0.00000 0.00024 -0.00005 0.00019 -3.12387 D60 -3.12936 -0.00000 -0.00010 0.00007 -0.00003 -3.12939 D61 0.00752 0.00000 0.00015 -0.00003 0.00011 0.00764 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.029295 0.001800 NO RMS Displacement 0.009390 0.001200 NO Predicted change in Energy=-1.437727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709552 -0.259875 0.354708 2 8 0 -0.256827 0.229853 1.604629 3 6 0 1.047432 0.001092 1.951196 4 6 0 1.978303 -0.678947 1.158894 5 6 0 3.289975 -0.844850 1.610908 6 6 0 3.694042 -0.348979 2.857127 7 6 0 2.737642 0.298202 3.660862 8 6 0 1.440589 0.490337 3.205896 9 1 0 0.704015 1.004202 3.815949 10 1 0 3.032363 0.655310 4.643186 11 7 0 4.975867 -0.602045 3.385238 12 6 0 6.072810 -0.211647 2.858214 13 6 0 6.373072 0.678561 1.709309 14 6 0 5.483591 1.639272 1.194323 15 6 0 5.874386 2.468902 0.146130 16 6 0 7.149972 2.352446 -0.413466 17 6 0 8.045470 1.410160 0.094575 18 6 0 7.661732 0.591694 1.154816 19 1 0 8.365284 -0.131383 1.561736 20 1 0 9.042728 1.319393 -0.327282 21 1 0 7.446066 2.999473 -1.234839 22 1 0 5.179763 3.212170 -0.235833 23 1 0 4.493914 1.744072 1.621923 24 1 0 6.976087 -0.587851 3.352416 25 1 0 4.006613 -1.376968 0.992234 26 1 0 1.700324 -1.083995 0.192328 27 1 0 -1.760931 0.025447 0.282713 28 1 0 -0.155464 0.188046 -0.481631 29 1 0 -0.626703 -1.353596 0.293501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416719 0.000000 3 C 2.388277 1.368770 0.000000 4 C 2.836706 2.453651 1.398827 0.000000 5 C 4.232783 3.706054 2.420830 1.397256 0.000000 6 C 5.065736 4.184874 2.819186 2.436521 1.400792 7 C 4.808872 3.633127 2.422405 2.791283 2.411214 8 C 3.648999 2.348006 1.402927 2.417970 2.783332 9 H 3.946675 2.532345 2.145103 3.393633 3.868900 10 H 5.764593 4.498068 3.408044 3.877057 3.392867 11 N 6.451758 5.589607 4.225264 3.734690 2.459559 12 C 7.229820 6.467666 5.111005 4.457695 3.114625 13 C 7.271807 6.645891 5.374004 4.632470 3.440342 14 C 6.531977 5.925134 4.789154 4.202670 3.340113 15 C 7.130075 6.688224 5.713828 5.110196 4.450360 16 C 8.317838 7.964847 6.954243 6.197404 5.405587 17 C 8.916675 8.520653 7.375978 6.504434 5.477141 18 C 8.452439 7.939574 6.688198 5.823736 4.624276 19 H 9.155658 8.629782 7.329406 6.423055 5.125447 20 H 9.902836 9.560393 8.417490 7.490539 6.444742 21 H 8.925475 8.664176 7.751363 7.011217 6.336418 22 H 6.862060 6.468232 5.671884 5.228326 4.841607 23 H 5.718190 4.986252 3.876163 3.523311 2.855190 24 H 8.256080 7.485883 6.120394 5.458725 4.084889 25 H 4.888409 4.597153 3.402265 2.151522 1.086037 26 H 2.552067 2.747950 2.167325 1.084244 2.143956 27 H 1.091783 2.012851 3.266700 3.904579 5.294636 28 H 1.098685 2.089139 2.720396 2.827713 4.161327 29 H 1.098561 2.088821 2.717694 2.826679 4.163502 6 7 8 9 10 6 C 0.000000 7 C 1.406959 0.000000 8 C 2.429844 1.387896 0.000000 9 H 3.419167 2.158270 1.085709 0.000000 10 H 2.153235 1.085977 2.150991 2.495447 0.000000 11 N 1.409262 2.428181 3.704544 4.584131 2.634497 12 C 2.382729 3.468074 4.697992 5.587442 3.630710 13 C 3.090393 4.143620 5.157963 6.056582 4.446179 14 C 3.149690 3.927152 4.659650 5.488222 4.344117 15 C 4.477037 5.186949 5.738940 6.507354 5.620473 16 C 5.471557 6.347341 7.011725 7.826626 6.738301 17 C 5.446209 6.490601 7.358725 8.240776 6.811087 18 C 4.418743 5.532907 6.551321 7.460671 5.796880 19 H 4.852410 6.021729 7.144312 8.066354 6.209207 20 H 6.444561 7.530089 8.423965 9.316643 7.827582 21 H 6.483363 7.309857 7.879190 8.657183 7.715377 22 H 4.945255 5.444208 5.765005 6.428404 5.912164 23 H 2.558591 3.054883 3.661094 4.441227 3.528394 24 H 3.327791 4.341042 5.641426 6.487556 4.331800 25 H 2.152275 3.396772 3.869315 4.954845 4.290543 26 H 3.408271 3.875206 3.409923 4.299282 4.960810 27 H 6.043553 5.632357 4.360144 4.417881 6.510462 28 H 5.123904 5.053953 4.029469 4.458027 6.053455 29 H 5.123502 5.038489 4.019432 4.442709 6.028617 11 12 13 14 15 11 N 0.000000 12 C 1.278065 0.000000 13 C 2.529995 1.484120 0.000000 14 C 3.175122 2.557659 1.406895 0.000000 15 C 4.553007 3.818392 2.428484 1.392736 0.000000 16 C 5.280711 4.294036 2.812763 2.422897 1.397795 17 C 4.929493 3.762891 2.437112 2.797349 2.416030 18 C 3.689670 2.464061 1.405578 2.417287 2.781360 19 H 3.877478 2.634907 2.155619 3.402112 3.869108 20 H 5.832160 4.616479 3.418396 3.883949 3.403510 21 H 6.357510 5.380540 3.899481 3.406212 2.158416 22 H 5.263265 4.700338 3.409800 2.147478 1.086666 23 H 2.974193 2.801101 2.161986 1.083183 2.146869 24 H 2.000540 1.096209 2.160377 3.441655 4.564839 25 H 2.695632 3.018116 3.215514 3.364522 4.358346 26 H 4.599579 5.194860 5.219426 4.767943 5.481606 27 H 7.443376 8.249662 8.283945 7.477871 8.017929 28 H 6.473598 7.078539 6.903811 6.059193 6.477305 29 H 6.443016 7.263971 7.425027 6.863267 7.543034 16 17 18 19 20 16 C 0.000000 17 C 1.395681 0.000000 18 C 2.412811 1.393289 0.000000 19 H 3.398208 2.152022 1.087846 0.000000 20 H 2.158044 1.086612 2.152513 2.476302 0.000000 21 H 1.086723 2.156975 3.399171 4.297447 2.489108 22 H 2.156943 3.401277 3.867941 4.955617 4.302728 23 H 3.401113 3.880443 3.403121 4.302145 4.967037 24 H 4.780947 3.968521 2.586673 2.311875 4.631281 25 H 5.075946 4.988611 4.154751 4.568789 5.862929 26 H 6.471072 6.818448 6.266793 6.870548 7.743201 27 H 9.236005 9.905470 9.479861 10.207876 10.897956 28 H 7.619624 8.311492 7.996839 8.768154 9.268792 29 H 8.643565 9.104092 8.557112 9.162862 10.051275 21 22 23 24 25 21 H 0.000000 22 H 2.485837 0.000000 23 H 4.295616 2.465148 0.000000 24 H 5.842318 5.526524 3.820164 0.000000 25 H 5.995242 4.893323 3.221003 3.874396 0.000000 26 H 7.192014 5.544984 4.224435 6.169764 2.458586 27 H 9.793702 7.654889 6.623462 9.280878 5.977855 28 H 8.139699 6.137621 5.335061 8.133938 4.684488 29 H 9.298098 7.405502 6.130332 8.230780 4.685764 26 27 28 29 26 H 0.000000 27 H 3.635839 0.000000 28 H 2.348672 1.785549 0.000000 29 H 2.344776 1.785596 1.788730 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 4.498776 -1.776354 -0.596350 2 8 0 4.120230 -0.787169 0.344558 3 6 0 2.947444 -0.113683 0.133555 4 6 0 2.082684 -0.331228 -0.944212 5 6 0 0.903362 0.410196 -1.052908 6 6 0 0.570257 1.383406 -0.102054 7 6 0 1.468045 1.619632 0.955163 8 6 0 2.627385 0.867543 1.083799 9 1 0 3.314472 1.035051 1.907581 10 1 0 1.235517 2.396100 1.677917 11 7 0 -0.552260 2.222619 -0.249343 12 6 0 -1.764965 1.820603 -0.283705 13 6 0 -2.388777 0.493092 -0.057467 14 6 0 -1.791300 -0.552438 0.670023 15 6 0 -2.477364 -1.746683 0.876930 16 6 0 -3.762793 -1.925834 0.357885 17 6 0 -4.370811 -0.892975 -0.357266 18 6 0 -3.692339 0.308639 -0.549763 19 1 0 -4.172586 1.119674 -1.092896 20 1 0 -5.373798 -1.019362 -0.755723 21 1 0 -4.289932 -2.862458 0.518596 22 1 0 -2.006719 -2.542396 1.448050 23 1 0 -0.797822 -0.425347 1.082496 24 1 0 -2.499299 2.603346 -0.506731 25 1 0 0.238267 0.238664 -1.894158 26 1 0 2.310920 -1.070035 -1.704250 27 1 0 5.450151 -2.179071 -0.243226 28 1 0 3.760638 -2.588314 -0.650967 29 1 0 4.636526 -1.350328 -1.599527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0803921 0.2748597 0.2400014 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 977.3977328515 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= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001784 -0.000309 0.000174 Ang= 0.21 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) = -671.263111564 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000014832 0.000014238 0.000025221 2 8 -0.000006700 -0.000010948 -0.000005511 3 6 -0.000004304 0.000028073 0.000038531 4 6 0.000063457 -0.000020996 -0.000000434 5 6 -0.000037674 -0.000014337 -0.000060514 6 6 -0.000114072 0.000064800 0.000062621 7 6 0.000102621 -0.000041952 -0.000013508 8 6 -0.000063824 -0.000005652 -0.000051993 9 1 0.000006257 0.000000100 0.000004611 10 1 -0.000011249 0.000005154 0.000001711 11 7 0.000040038 -0.000040696 0.000055299 12 6 0.000016550 0.000034278 -0.000045327 13 6 0.000001668 -0.000007122 0.000004982 14 6 -0.000006079 -0.000006066 -0.000001847 15 6 0.000008777 0.000005815 -0.000003164 16 6 -0.000008655 0.000002494 -0.000000695 17 6 0.000003876 -0.000002711 0.000003195 18 6 0.000005167 -0.000002582 0.000003648 19 1 -0.000000782 0.000001203 0.000000910 20 1 -0.000000785 -0.000000099 -0.000000109 21 1 0.000001018 0.000000880 0.000000602 22 1 -0.000001046 -0.000000804 0.000000998 23 1 0.000005965 0.000008904 -0.000001545 24 1 0.000001366 -0.000004787 -0.000002968 25 1 -0.000000520 0.000001185 0.000011011 26 1 -0.000012114 0.000001117 -0.000006680 27 1 0.000000357 -0.000001572 -0.000003869 28 1 -0.000000620 -0.000002726 -0.000008218 29 1 -0.000003523 -0.000005192 -0.000006957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114072 RMS 0.000027301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067636 RMS 0.000014312 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -2.68D-06 DEPred=-1.44D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 2.3411D+00 5.8993D-02 Trust test= 1.86D+00 RLast= 1.97D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00254 0.00785 0.01459 0.01822 0.02062 Eigenvalues --- 0.02090 0.02098 0.02125 0.02131 0.02140 Eigenvalues --- 0.02149 0.02152 0.02159 0.02161 0.02169 Eigenvalues --- 0.02175 0.02179 0.02187 0.02193 0.02204 Eigenvalues --- 0.02238 0.02272 0.04196 0.05281 0.10171 Eigenvalues --- 0.10635 0.14288 0.15746 0.15978 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16034 0.16100 0.16150 0.16697 0.18976 Eigenvalues --- 0.21574 0.21988 0.21997 0.23052 0.23249 Eigenvalues --- 0.23802 0.24089 0.24968 0.25201 0.31576 Eigenvalues --- 0.33754 0.33934 0.34051 0.34498 0.34745 Eigenvalues --- 0.35080 0.35193 0.35194 0.35211 0.35351 Eigenvalues --- 0.35425 0.35545 0.35846 0.36618 0.37367 Eigenvalues --- 0.41502 0.41850 0.42157 0.42672 0.44153 Eigenvalues --- 0.45179 0.45456 0.45720 0.45912 0.46591 Eigenvalues --- 0.47095 0.47297 0.47834 0.51428 0.62121 Eigenvalues --- 0.80325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.40194381D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12142 -0.08272 -0.06764 0.04230 -0.01336 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160371 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67721 -0.00001 -0.00004 -0.00000 -0.00005 2.67716 R2 2.06317 -0.00000 0.00001 -0.00001 -0.00000 2.06317 R3 2.07621 0.00000 0.00001 0.00001 0.00002 2.07623 R4 2.07598 0.00001 0.00001 0.00001 0.00002 2.07600 R5 2.58660 -0.00001 -0.00002 0.00001 -0.00001 2.58659 R6 2.64340 0.00002 0.00008 0.00003 0.00011 2.64351 R7 2.65115 -0.00003 -0.00008 -0.00003 -0.00011 2.65104 R8 2.64043 -0.00004 -0.00009 -0.00005 -0.00014 2.64029 R9 2.04892 0.00001 0.00001 0.00000 0.00002 2.04894 R10 2.64711 0.00004 0.00008 0.00005 0.00013 2.64725 R11 2.05231 -0.00001 -0.00001 -0.00001 -0.00002 2.05229 R12 2.65877 -0.00006 -0.00015 -0.00006 -0.00021 2.65856 R13 2.66312 0.00007 0.00018 0.00003 0.00022 2.66333 R14 2.62274 0.00005 0.00009 0.00006 0.00015 2.62289 R15 2.05220 0.00000 -0.00000 0.00000 -0.00000 2.05220 R16 2.05169 -0.00000 -0.00001 -0.00000 -0.00001 2.05169 R17 2.41519 0.00005 0.00004 0.00004 0.00008 2.41527 R18 2.80458 -0.00000 0.00006 -0.00005 0.00000 2.80458 R19 2.07153 0.00000 0.00000 -0.00000 0.00000 2.07154 R20 2.65865 0.00001 -0.00003 0.00002 -0.00001 2.65864 R21 2.65616 0.00000 -0.00001 0.00001 -0.00001 2.65615 R22 2.63189 0.00000 0.00000 0.00001 0.00001 2.63190 R23 2.04692 -0.00001 0.00002 -0.00001 0.00000 2.04692 R24 2.64145 -0.00001 0.00000 -0.00001 -0.00001 2.64144 R25 2.05350 -0.00000 -0.00000 0.00000 -0.00000 2.05350 R26 2.63746 0.00000 0.00000 0.00001 0.00001 2.63746 R27 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R28 2.63293 -0.00000 0.00001 -0.00001 0.00000 2.63294 R29 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R30 2.05573 -0.00000 -0.00000 -0.00000 -0.00000 2.05573 A1 1.84998 0.00000 0.00002 -0.00004 -0.00001 1.84997 A2 1.94928 0.00001 0.00002 0.00005 0.00007 1.94934 A3 1.94896 0.00001 0.00002 0.00005 0.00007 1.94903 A4 1.90595 -0.00001 -0.00002 -0.00003 -0.00004 1.90591 A5 1.90618 -0.00001 -0.00002 -0.00003 -0.00006 1.90613 A6 1.90228 -0.00001 -0.00002 -0.00001 -0.00004 1.90224 A7 2.06021 -0.00001 0.00003 -0.00000 0.00003 2.06024 A8 2.17966 -0.00001 -0.00005 -0.00001 -0.00006 2.17961 A9 2.02105 0.00000 0.00002 0.00001 0.00003 2.02108 A10 2.08243 0.00000 0.00003 -0.00000 0.00003 2.08246 A11 2.09347 -0.00001 -0.00002 -0.00001 -0.00003 2.09343 A12 2.11289 -0.00001 -0.00007 -0.00002 -0.00009 2.11281 A13 2.07683 0.00001 0.00009 0.00003 0.00012 2.07694 A14 2.11363 0.00000 -0.00003 0.00001 -0.00001 2.11361 A15 2.08672 0.00001 0.00003 0.00004 0.00007 2.08679 A16 2.08278 -0.00001 -0.00000 -0.00005 -0.00006 2.08272 A17 2.06573 0.00001 0.00006 0.00000 0.00006 2.06579 A18 2.13199 -0.00004 0.00000 -0.00011 -0.00011 2.13188 A19 2.07924 0.00003 -0.00006 0.00011 0.00005 2.07929 A20 2.10794 -0.00001 -0.00002 -0.00002 -0.00004 2.10790 A21 2.07546 0.00002 0.00008 0.00005 0.00013 2.07558 A22 2.09974 -0.00001 -0.00006 -0.00003 -0.00009 2.09965 A23 2.10226 0.00000 -0.00002 0.00001 -0.00001 2.10225 A24 2.06855 0.00001 0.00008 0.00000 0.00008 2.06864 A25 2.11221 -0.00001 -0.00006 -0.00001 -0.00007 2.11214 A26 2.17887 -0.00000 -0.00024 0.00003 -0.00021 2.17866 A27 2.31324 0.00005 -0.00000 0.00014 0.00014 2.31337 A28 2.00038 -0.00002 -0.00002 -0.00005 -0.00007 2.00031 A29 1.96941 -0.00003 0.00003 -0.00009 -0.00006 1.96935 A30 2.17129 0.00002 -0.00011 0.00009 -0.00002 2.17127 A31 2.04183 -0.00002 0.00008 -0.00008 -0.00000 2.04183 A32 2.06853 -0.00000 0.00003 -0.00001 0.00001 2.06855 A33 2.10001 -0.00000 0.00001 -0.00001 -0.00000 2.10001 A34 2.09349 0.00001 -0.00003 0.00004 0.00001 2.09351 A35 2.08960 -0.00001 0.00002 -0.00004 -0.00001 2.08959 A36 2.10335 0.00000 -0.00002 0.00001 -0.00001 2.10335 A37 2.08590 -0.00000 0.00001 -0.00002 -0.00000 2.08589 A38 2.09394 0.00000 0.00000 0.00001 0.00001 2.09395 A39 2.08983 -0.00000 0.00000 -0.00000 0.00000 2.08983 A40 2.09628 0.00000 -0.00001 0.00001 0.00000 2.09628 A41 2.09703 -0.00000 0.00001 -0.00001 -0.00000 2.09703 A42 2.09080 0.00000 0.00001 -0.00000 0.00001 2.09081 A43 2.09895 -0.00000 -0.00000 -0.00000 -0.00000 2.09894 A44 2.09339 0.00000 -0.00001 0.00000 -0.00000 2.09339 A45 2.11344 0.00000 -0.00003 0.00001 -0.00002 2.11342 A46 2.07882 -0.00000 0.00002 -0.00001 0.00001 2.07883 A47 2.09091 -0.00000 0.00001 0.00000 0.00001 2.09092 D1 3.13867 0.00000 0.00008 0.00012 0.00020 3.13887 D2 -1.07053 0.00000 0.00008 0.00010 0.00018 -1.07035 D3 1.06458 0.00000 0.00008 0.00016 0.00024 1.06482 D4 0.00528 -0.00000 -0.00017 -0.00013 -0.00030 0.00498 D5 -3.12707 -0.00000 -0.00014 -0.00010 -0.00024 -3.12731 D6 3.13252 0.00000 0.00001 0.00000 0.00002 3.13254 D7 -0.00937 0.00000 0.00001 -0.00001 -0.00000 -0.00937 D8 -0.01862 -0.00000 -0.00002 -0.00002 -0.00004 -0.01867 D9 3.12267 -0.00000 -0.00002 -0.00004 -0.00006 3.12261 D10 3.12841 0.00000 -0.00006 0.00004 -0.00002 3.12839 D11 0.00579 -0.00000 -0.00003 0.00000 -0.00003 0.00576 D12 -0.00448 0.00000 -0.00003 0.00007 0.00004 -0.00444 D13 -3.12710 0.00000 -0.00000 0.00003 0.00003 -3.12707 D14 0.00879 -0.00000 0.00004 -0.00005 -0.00000 0.00879 D15 3.13778 -0.00000 0.00004 -0.00010 -0.00006 3.13772 D16 -3.13251 -0.00000 0.00005 -0.00003 0.00002 -3.13249 D17 -0.00353 -0.00000 0.00005 -0.00009 -0.00004 -0.00357 D18 0.02364 0.00000 -0.00001 0.00007 0.00006 0.02370 D19 3.04441 0.00000 -0.00002 0.00010 0.00009 3.04450 D20 -3.10537 0.00000 -0.00001 0.00013 0.00012 -3.10525 D21 -0.08460 0.00000 -0.00002 0.00016 0.00014 -0.08446 D22 -0.04691 -0.00000 -0.00004 -0.00003 -0.00007 -0.04697 D23 3.10464 -0.00000 -0.00002 -0.00000 -0.00002 3.10463 D24 -3.07141 0.00000 -0.00004 -0.00004 -0.00008 -3.07149 D25 0.08014 0.00000 -0.00002 -0.00001 -0.00003 0.08011 D26 1.10000 -0.00001 -0.00191 0.00001 -0.00190 1.09810 D27 -2.16332 -0.00001 -0.00190 0.00003 -0.00187 -2.16519 D28 0.03782 -0.00000 0.00006 -0.00005 0.00002 0.03784 D29 -3.12322 0.00000 0.00003 -0.00000 0.00003 -3.12319 D30 -3.11387 -0.00000 0.00004 -0.00007 -0.00003 -3.11390 D31 0.00827 0.00000 0.00001 -0.00003 -0.00002 0.00825 D32 0.12488 0.00001 0.00028 0.00003 0.00030 0.12519 D33 -3.03732 0.00001 0.00016 0.00020 0.00036 -3.03696 D34 0.37743 0.00001 0.00106 0.00013 0.00119 0.37862 D35 -2.82462 0.00000 0.00092 0.00001 0.00093 -2.82369 D36 -2.74383 0.00000 0.00117 -0.00004 0.00113 -2.74270 D37 0.33730 -0.00000 0.00104 -0.00016 0.00088 0.33818 D38 3.09525 -0.00000 -0.00012 -0.00012 -0.00024 3.09501 D39 -0.03305 0.00000 -0.00012 0.00005 -0.00008 -0.03312 D40 0.01498 0.00000 0.00002 -0.00000 0.00002 0.01499 D41 -3.11332 0.00000 0.00001 0.00017 0.00018 -3.11314 D42 -3.11486 0.00000 0.00010 0.00005 0.00015 -3.11471 D43 0.03127 0.00000 0.00009 0.00007 0.00016 0.03143 D44 -0.03003 -0.00000 -0.00003 -0.00006 -0.00009 -0.03013 D45 3.11609 -0.00000 -0.00004 -0.00004 -0.00008 3.11601 D46 0.00762 0.00000 0.00000 0.00006 0.00006 0.00768 D47 -3.13247 0.00000 0.00000 0.00005 0.00006 -3.13242 D48 3.13595 -0.00000 0.00001 -0.00011 -0.00010 3.13585 D49 -0.00415 -0.00000 0.00001 -0.00011 -0.00010 -0.00425 D50 -0.01574 -0.00000 -0.00002 -0.00005 -0.00007 -0.01581 D51 3.13564 -0.00000 -0.00002 0.00002 -0.00001 3.13563 D52 3.12435 -0.00000 -0.00002 -0.00005 -0.00006 3.12429 D53 -0.00746 -0.00000 -0.00002 0.00002 -0.00000 -0.00746 D54 0.00088 0.00000 0.00000 -0.00001 -0.00001 0.00087 D55 -3.13059 0.00000 0.00002 0.00001 0.00003 -3.13056 D56 3.13268 -0.00000 0.00001 -0.00008 -0.00007 3.13261 D57 0.00121 -0.00000 0.00003 -0.00006 -0.00003 0.00118 D58 0.02229 0.00000 0.00002 0.00006 0.00009 0.02238 D59 -3.12387 0.00000 0.00003 0.00004 0.00007 -3.12379 D60 -3.12939 0.00000 0.00000 0.00004 0.00005 -3.12934 D61 0.00764 0.00000 0.00001 0.00002 0.00003 0.00767 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004749 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-6.987696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708560 -0.259914 0.353920 2 8 0 -0.256791 0.228774 1.604564 3 6 0 1.047485 0.000692 1.951487 4 6 0 1.979172 -0.678050 1.158926 5 6 0 3.290712 -0.843384 1.611308 6 6 0 3.693922 -0.348234 2.858169 7 6 0 2.736837 0.297485 3.662073 8 6 0 1.439757 0.489098 3.206727 9 1 0 0.702626 1.001912 3.816985 10 1 0 3.030824 0.653998 4.644831 11 7 0 4.975884 -0.600826 3.386479 12 6 0 6.072689 -0.210692 2.858868 13 6 0 6.372766 0.678828 1.709379 14 6 0 5.483729 1.640215 1.194899 15 6 0 5.874444 2.469312 0.146249 16 6 0 7.149471 2.351585 -0.414345 17 6 0 8.044538 1.408612 0.093195 18 6 0 7.660932 0.590735 1.153941 19 1 0 8.364184 -0.132829 1.560510 20 1 0 9.041383 1.316880 -0.329426 21 1 0 7.445506 2.998194 -1.236068 22 1 0 5.180192 3.213149 -0.235279 23 1 0 4.494522 1.746069 1.623331 24 1 0 6.976086 -0.586666 3.353030 25 1 0 4.008012 -1.374501 0.992562 26 1 0 1.701749 -1.082463 0.191926 27 1 0 -1.760078 0.024836 0.281698 28 1 0 -0.154372 0.189208 -0.481720 29 1 0 -0.625061 -1.353529 0.291544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416695 0.000000 3 C 2.388269 1.368763 0.000000 4 C 2.836684 2.453661 1.398887 0.000000 5 C 4.232687 3.705988 2.420796 1.397184 0.000000 6 C 5.065660 4.184806 2.819123 2.436508 1.400862 7 C 4.808881 3.633163 2.422417 2.791320 2.411223 8 C 3.648944 2.347971 1.402871 2.417993 2.783326 9 H 3.946704 2.532396 2.145100 3.393688 3.868891 10 H 5.764559 4.498049 3.408012 3.877093 3.392927 11 N 6.451785 5.589664 4.225322 3.734734 2.459648 12 C 7.229283 6.467513 5.110842 4.457029 3.113856 13 C 7.270742 6.645643 5.373743 4.631176 3.438867 14 C 6.531629 5.925670 4.789648 4.202091 3.339309 15 C 7.129358 6.688703 5.714237 5.109262 4.449273 16 C 8.316177 7.964612 6.953999 6.195633 5.403806 17 C 8.914520 8.519878 7.375245 6.502200 5.474944 18 C 8.450564 7.938792 6.687445 5.821705 4.622197 19 H 9.153507 8.628668 7.328355 6.420819 5.123240 20 H 9.900234 9.559307 8.416492 7.487975 6.442314 21 H 8.923682 8.663963 7.751142 7.009392 6.334634 22 H 6.861977 6.469336 5.672839 5.227980 4.841021 23 H 5.719042 4.987737 3.877641 3.524062 2.855621 24 H 8.255617 7.485759 6.120264 5.458168 4.084297 25 H 4.888376 4.597127 3.402266 2.151491 1.086025 26 H 2.551944 2.747866 2.167334 1.084252 2.143970 27 H 1.091782 2.012818 3.266678 3.904557 5.294539 28 H 1.098694 2.089171 2.720384 2.827696 4.161203 29 H 1.098571 2.088859 2.717855 2.826775 4.163569 6 7 8 9 10 6 C 0.000000 7 C 1.406850 0.000000 8 C 2.429790 1.387974 0.000000 9 H 3.419075 2.158294 1.085705 0.000000 10 H 2.153214 1.085975 2.151006 2.495371 0.000000 11 N 1.409376 2.428218 3.704651 4.584194 2.634633 12 C 2.382740 3.468615 4.698379 5.588021 3.631844 13 C 3.090434 4.144685 5.158743 6.057795 4.448154 14 C 3.150207 3.928777 4.661140 5.490147 4.346423 15 C 4.477472 5.188683 5.740577 6.509629 5.623058 16 C 5.471671 6.348846 7.012977 7.828639 6.740943 17 C 5.446048 6.491778 7.359532 8.242311 6.813528 18 C 4.418509 5.533844 6.551891 7.461829 5.798984 19 H 4.851975 6.022356 7.144544 8.067143 6.211028 20 H 6.444277 7.531171 8.424626 9.318090 7.830036 21 H 6.483497 7.311441 7.880546 8.659383 7.718137 22 H 4.945894 5.446140 5.767037 6.431098 5.914771 23 H 2.559666 3.056848 3.663155 4.443463 3.530509 24 H 3.327812 4.341481 5.641774 6.488077 4.332792 25 H 2.152293 3.396720 3.869296 4.954824 4.290544 26 H 3.408328 3.875253 3.409907 4.299293 4.960856 27 H 6.043468 5.632364 4.360078 4.417900 6.510416 28 H 5.123775 5.053893 4.029369 4.458004 6.053348 29 H 5.123652 5.038718 4.019583 4.442926 6.028828 11 12 13 14 15 11 N 0.000000 12 C 1.278108 0.000000 13 C 2.530111 1.484122 0.000000 14 C 3.175405 2.557640 1.406891 0.000000 15 C 4.553269 3.818381 2.428484 1.392742 0.000000 16 C 5.280860 4.294025 2.812755 2.422893 1.397791 17 C 4.929524 3.762883 2.437100 2.797344 2.416031 18 C 3.689652 2.464058 1.405576 2.417292 2.781373 19 H 3.877340 2.634910 2.155619 3.402113 3.869119 20 H 5.832138 4.616475 3.418384 3.883943 3.403509 21 H 6.357667 5.380528 3.899473 3.406212 2.158414 22 H 5.263581 4.700319 3.409797 2.147480 1.086666 23 H 2.974612 2.801085 2.161992 1.083185 2.146867 24 H 2.000532 1.096211 2.160338 3.441461 4.564654 25 H 2.695586 3.016694 3.212794 3.362616 4.355998 26 H 4.599685 5.194005 5.217587 4.766792 5.479834 27 H 7.443406 8.249213 8.283063 7.477708 8.017464 28 H 6.473534 7.077834 6.902476 6.058436 6.476098 29 H 6.443274 7.263408 7.423633 6.862643 7.541803 16 17 18 19 20 16 C 0.000000 17 C 1.395686 0.000000 18 C 2.412822 1.393291 0.000000 19 H 3.398219 2.152029 1.087845 0.000000 20 H 2.158045 1.086611 2.152512 2.476310 0.000000 21 H 1.086724 2.156977 3.399178 4.297456 2.489105 22 H 2.156946 3.401283 3.867953 4.955627 4.302732 23 H 3.401107 3.880439 3.403127 4.302149 4.967032 24 H 4.780847 3.968533 2.586751 2.312123 4.631352 25 H 5.072659 4.984789 4.151147 4.565145 5.858840 26 H 6.468224 6.815143 6.263939 6.867523 7.739437 27 H 9.234624 9.903578 9.478211 10.205925 10.895614 28 H 7.617515 8.309006 7.994723 8.765855 9.265892 29 H 8.641152 9.101138 8.554624 9.160072 10.047728 21 22 23 24 25 21 H 0.000000 22 H 2.485846 0.000000 23 H 4.295612 2.465137 0.000000 24 H 5.842209 5.526282 3.819904 0.000000 25 H 5.991963 4.891639 3.220639 3.873236 0.000000 26 H 7.188996 5.543858 4.224819 6.169038 2.458689 27 H 9.792203 7.655061 6.624398 9.280494 5.977820 28 H 8.137418 6.136980 5.335473 8.133309 4.684456 29 H 9.295437 7.404935 6.131175 8.230323 4.685855 26 27 28 29 26 H 0.000000 27 H 3.635713 0.000000 28 H 2.348644 1.785529 0.000000 29 H 2.344663 1.785567 1.788721 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 4.497315 -1.778068 -0.595948 2 8 0 4.120233 -0.787238 0.343780 3 6 0 2.947424 -0.113699 0.133121 4 6 0 2.081453 -0.332524 -0.943490 5 6 0 0.902295 0.409057 -1.051964 6 6 0 0.570479 1.383725 -0.102051 7 6 0 1.469376 1.621229 0.953792 8 6 0 2.628695 0.868936 1.082271 9 1 0 3.316657 1.037466 1.905109 10 1 0 1.237917 2.398757 1.675747 11 7 0 -0.552124 2.223006 -0.249390 12 6 0 -1.764781 1.820718 -0.283836 13 6 0 -2.388536 0.493210 -0.057401 14 6 0 -1.791669 -0.551613 0.671595 15 6 0 -2.477773 -1.745791 0.878786 16 6 0 -3.762595 -1.925591 0.358475 17 6 0 -4.370014 -0.893416 -0.358181 18 6 0 -3.691556 0.308172 -0.550901 19 1 0 -4.171374 1.118707 -1.095155 20 1 0 -5.372552 -1.020299 -0.757609 21 1 0 -4.289768 -2.862158 0.519411 22 1 0 -2.007628 -2.540928 1.451118 23 1 0 -0.798704 -0.423981 1.085142 24 1 0 -2.499181 2.603300 -0.507221 25 1 0 0.236249 0.236649 -1.892266 26 1 0 2.308787 -1.072473 -1.702698 27 1 0 5.448878 -2.180655 -0.243187 28 1 0 3.758792 -2.589823 -0.648533 29 1 0 4.634249 -1.353757 -1.599973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0800520 0.2749144 0.2400171 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 977.4045916934 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= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000292 -0.000043 0.000057 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -671.263111641 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000000521 0.000005521 0.000002254 2 8 0.000000559 -0.000007031 -0.000000455 3 6 -0.000000161 0.000008392 0.000009796 4 6 0.000015247 -0.000006656 0.000000696 5 6 -0.000016828 -0.000003060 -0.000017752 6 6 -0.000006589 0.000010987 0.000017158 7 6 0.000018179 -0.000007163 -0.000004809 8 6 -0.000010364 -0.000001384 -0.000011889 9 1 0.000000665 -0.000000455 0.000000632 10 1 -0.000002124 0.000000826 0.000000391 11 7 0.000000411 -0.000001234 0.000009806 12 6 0.000003897 0.000002788 -0.000013292 13 6 -0.000004971 -0.000000256 0.000010609 14 6 0.000002181 0.000000858 -0.000000932 15 6 0.000002211 0.000000152 -0.000000119 16 6 -0.000001937 0.000001454 -0.000000652 17 6 0.000002013 0.000000019 0.000001711 18 6 0.000002308 -0.000000105 -0.000002722 19 1 -0.000000498 0.000000590 0.000000807 20 1 -0.000000324 0.000000320 -0.000000082 21 1 0.000000493 0.000000035 0.000000268 22 1 -0.000000580 -0.000000309 0.000000167 23 1 -0.000000473 0.000000790 0.000000078 24 1 0.000000422 -0.000001905 -0.000000030 25 1 -0.000000376 -0.000000540 0.000003360 26 1 -0.000003304 -0.000000200 -0.000001966 27 1 -0.000001715 -0.000000802 -0.000003808 28 1 0.000001745 -0.000001015 0.000000539 29 1 0.000000434 -0.000000620 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018179 RMS 0.000005659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015368 RMS 0.000003112 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.68D-08 DEPred=-6.99D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.55D-03 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00252 0.00839 0.01446 0.01827 0.02066 Eigenvalues --- 0.02091 0.02100 0.02126 0.02133 0.02140 Eigenvalues --- 0.02148 0.02153 0.02157 0.02163 0.02171 Eigenvalues --- 0.02179 0.02181 0.02188 0.02195 0.02202 Eigenvalues --- 0.02234 0.02240 0.04138 0.05054 0.10218 Eigenvalues --- 0.10634 0.13039 0.15704 0.15971 0.15987 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16058 0.16105 0.16191 0.16709 0.18570 Eigenvalues --- 0.21666 0.21997 0.21997 0.23046 0.23216 Eigenvalues --- 0.23811 0.24132 0.24978 0.25215 0.31778 Eigenvalues --- 0.33763 0.33935 0.34051 0.34515 0.34745 Eigenvalues --- 0.35080 0.35193 0.35194 0.35211 0.35356 Eigenvalues --- 0.35424 0.35524 0.35849 0.36024 0.37240 Eigenvalues --- 0.41374 0.41901 0.42095 0.42621 0.43999 Eigenvalues --- 0.44409 0.45396 0.45712 0.45924 0.46559 Eigenvalues --- 0.47168 0.47297 0.47769 0.49848 0.61593 Eigenvalues --- 0.79689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.24849654D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72664 0.27171 0.00166 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048253 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67716 -0.00000 0.00001 -0.00003 -0.00001 2.67715 R2 2.06317 0.00000 0.00000 0.00001 0.00001 2.06318 R3 2.07623 -0.00000 -0.00000 0.00001 0.00000 2.07623 R4 2.07600 0.00000 -0.00000 0.00001 0.00000 2.07600 R5 2.58659 -0.00000 0.00000 0.00000 0.00001 2.58660 R6 2.64351 0.00000 -0.00003 0.00005 0.00002 2.64353 R7 2.65104 -0.00001 0.00003 -0.00006 -0.00003 2.65101 R8 2.64029 -0.00001 0.00004 -0.00007 -0.00003 2.64026 R9 2.04894 0.00000 -0.00000 0.00001 0.00001 2.04895 R10 2.64725 0.00002 -0.00004 0.00007 0.00004 2.64728 R11 2.05229 -0.00000 0.00001 -0.00001 -0.00000 2.05229 R12 2.65856 -0.00001 0.00006 -0.00011 -0.00006 2.65851 R13 2.66333 0.00001 -0.00006 0.00011 0.00004 2.66338 R14 2.62289 0.00001 -0.00004 0.00008 0.00004 2.62293 R15 2.05220 0.00000 0.00000 -0.00000 0.00000 2.05220 R16 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R17 2.41527 0.00001 -0.00002 0.00003 0.00001 2.41528 R18 2.80458 -0.00000 -0.00000 -0.00002 -0.00002 2.80456 R19 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 R20 2.65864 0.00000 0.00000 -0.00000 0.00000 2.65864 R21 2.65615 0.00000 0.00000 0.00001 0.00001 2.65617 R22 2.63190 0.00000 -0.00000 0.00001 0.00000 2.63190 R23 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R24 2.64144 -0.00000 0.00000 -0.00001 -0.00001 2.64144 R25 2.05350 0.00000 0.00000 -0.00000 -0.00000 2.05350 R26 2.63746 0.00000 -0.00000 0.00001 0.00000 2.63747 R27 2.05361 0.00000 -0.00000 0.00000 0.00000 2.05361 R28 2.63294 0.00000 -0.00000 -0.00000 -0.00000 2.63293 R29 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R30 2.05573 -0.00000 0.00000 -0.00000 -0.00000 2.05573 A1 1.84997 0.00001 0.00000 0.00004 0.00004 1.85001 A2 1.94934 -0.00000 -0.00002 0.00001 -0.00001 1.94933 A3 1.94903 -0.00000 -0.00002 0.00001 -0.00001 1.94902 A4 1.90591 -0.00000 0.00001 -0.00001 -0.00000 1.90591 A5 1.90613 -0.00000 0.00002 -0.00002 -0.00001 1.90612 A6 1.90224 -0.00000 0.00001 -0.00003 -0.00002 1.90223 A7 2.06024 -0.00000 -0.00001 -0.00000 -0.00001 2.06023 A8 2.17961 -0.00000 0.00002 -0.00003 -0.00001 2.17959 A9 2.02108 0.00000 -0.00001 0.00002 0.00001 2.02109 A10 2.08246 0.00000 -0.00001 0.00001 0.00000 2.08246 A11 2.09343 -0.00000 0.00001 -0.00002 -0.00001 2.09343 A12 2.11281 -0.00000 0.00002 -0.00005 -0.00002 2.11278 A13 2.07694 0.00000 -0.00003 0.00006 0.00003 2.07697 A14 2.11361 0.00000 0.00000 -0.00000 -0.00000 2.11361 A15 2.08679 0.00000 -0.00002 0.00005 0.00003 2.08682 A16 2.08272 -0.00000 0.00002 -0.00005 -0.00003 2.08269 A17 2.06579 -0.00000 -0.00002 0.00003 0.00001 2.06580 A18 2.13188 -0.00000 0.00003 -0.00013 -0.00010 2.13178 A19 2.07929 0.00000 -0.00001 0.00010 0.00008 2.07937 A20 2.10790 -0.00000 0.00001 -0.00003 -0.00002 2.10789 A21 2.07558 0.00000 -0.00004 0.00008 0.00005 2.07563 A22 2.09965 -0.00000 0.00003 -0.00006 -0.00003 2.09962 A23 2.10225 0.00000 0.00000 0.00001 0.00001 2.10226 A24 2.06864 0.00000 -0.00002 0.00004 0.00002 2.06865 A25 2.11214 -0.00000 0.00002 -0.00005 -0.00003 2.11211 A26 2.17866 0.00000 0.00006 -0.00014 -0.00008 2.17859 A27 2.31337 0.00001 -0.00004 0.00006 0.00002 2.31340 A28 2.00031 -0.00000 0.00002 -0.00003 -0.00001 2.00030 A29 1.96935 -0.00000 0.00002 -0.00003 -0.00001 1.96934 A30 2.17127 0.00001 0.00001 0.00004 0.00004 2.17131 A31 2.04183 -0.00000 0.00000 -0.00003 -0.00003 2.04180 A32 2.06855 -0.00000 -0.00000 -0.00001 -0.00001 2.06854 A33 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A34 2.09351 0.00000 -0.00000 0.00001 0.00001 2.09352 A35 2.08959 -0.00000 0.00000 -0.00001 -0.00001 2.08958 A36 2.10335 0.00000 0.00000 0.00001 0.00001 2.10335 A37 2.08589 -0.00000 0.00000 -0.00001 -0.00001 2.08588 A38 2.09395 -0.00000 -0.00000 0.00001 0.00000 2.09395 A39 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A40 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09628 A41 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A42 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A43 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A44 2.09339 0.00000 0.00000 0.00000 0.00001 2.09339 A45 2.11342 0.00000 0.00000 0.00000 0.00001 2.11343 A46 2.07883 -0.00000 -0.00000 -0.00001 -0.00001 2.07882 A47 2.09092 -0.00000 -0.00000 0.00000 -0.00000 2.09092 D1 3.13887 0.00000 -0.00006 0.00015 0.00009 3.13896 D2 -1.07035 0.00000 -0.00005 0.00016 0.00011 -1.07024 D3 1.06482 -0.00000 -0.00007 0.00014 0.00008 1.06489 D4 0.00498 -0.00000 0.00008 -0.00019 -0.00011 0.00487 D5 -3.12731 -0.00000 0.00007 -0.00018 -0.00011 -3.12742 D6 3.13254 -0.00000 -0.00000 -0.00000 -0.00001 3.13253 D7 -0.00937 -0.00000 0.00000 -0.00000 -0.00000 -0.00938 D8 -0.01867 -0.00000 0.00001 -0.00001 -0.00000 -0.01867 D9 3.12261 -0.00000 0.00002 -0.00002 0.00000 3.12261 D10 3.12839 0.00000 0.00001 0.00001 0.00002 3.12841 D11 0.00576 0.00000 0.00001 -0.00000 0.00001 0.00577 D12 -0.00444 0.00000 -0.00001 0.00002 0.00001 -0.00443 D13 -3.12707 0.00000 -0.00001 0.00001 0.00000 -3.12707 D14 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D15 3.13772 -0.00000 0.00002 -0.00005 -0.00004 3.13768 D16 -3.13249 0.00000 -0.00001 0.00000 -0.00000 -3.13250 D17 -0.00357 -0.00000 0.00001 -0.00005 -0.00004 -0.00361 D18 0.02370 0.00000 -0.00002 0.00001 -0.00001 0.02370 D19 3.04450 -0.00000 -0.00002 0.00001 -0.00002 3.04448 D20 -3.10525 0.00000 -0.00003 0.00006 0.00003 -3.10522 D21 -0.08446 0.00000 -0.00004 0.00006 0.00002 -0.08444 D22 -0.04697 -0.00000 0.00002 -0.00000 0.00002 -0.04696 D23 3.10463 -0.00000 0.00000 0.00001 0.00002 3.10464 D24 -3.07149 0.00000 0.00002 0.00002 0.00004 -3.07145 D25 0.08011 0.00000 0.00001 0.00003 0.00004 0.08015 D26 1.09810 0.00001 0.00054 0.00007 0.00060 1.09871 D27 -2.16519 0.00000 0.00053 0.00006 0.00058 -2.16461 D28 0.03784 0.00000 -0.00001 -0.00001 -0.00002 0.03782 D29 -3.12319 0.00000 -0.00001 -0.00000 -0.00001 -3.12320 D30 -3.11390 0.00000 0.00001 -0.00003 -0.00002 -3.11392 D31 0.00825 0.00000 0.00001 -0.00001 -0.00001 0.00825 D32 0.12519 0.00001 -0.00009 0.00015 0.00006 0.12525 D33 -3.03696 0.00001 -0.00010 0.00013 0.00003 -3.03694 D34 0.37862 -0.00000 -0.00033 -0.00008 -0.00041 0.37821 D35 -2.82369 -0.00000 -0.00026 -0.00009 -0.00036 -2.82405 D36 -2.74270 0.00000 -0.00032 -0.00006 -0.00038 -2.74307 D37 0.33818 0.00000 -0.00025 -0.00007 -0.00032 0.33786 D38 3.09501 -0.00000 0.00007 -0.00003 0.00004 3.09505 D39 -0.03312 -0.00000 0.00002 0.00002 0.00004 -0.03309 D40 0.01499 0.00000 -0.00001 -0.00001 -0.00002 0.01497 D41 -3.11314 0.00000 -0.00005 0.00003 -0.00002 -3.11316 D42 -3.11471 0.00000 -0.00004 0.00003 -0.00001 -3.11473 D43 0.03143 -0.00000 -0.00004 0.00001 -0.00004 0.03139 D44 -0.03013 0.00000 0.00003 0.00001 0.00004 -0.03009 D45 3.11601 -0.00000 0.00002 -0.00001 0.00001 3.11603 D46 0.00768 -0.00000 -0.00002 0.00001 -0.00000 0.00768 D47 -3.13242 -0.00000 -0.00002 -0.00000 -0.00002 -3.13243 D48 3.13585 -0.00000 0.00003 -0.00003 -0.00001 3.13584 D49 -0.00425 -0.00000 0.00003 -0.00005 -0.00002 -0.00427 D50 -0.01581 -0.00000 0.00002 -0.00001 0.00001 -0.01580 D51 3.13563 0.00000 0.00000 0.00000 0.00000 3.13564 D52 3.12429 0.00000 0.00002 0.00000 0.00002 3.12431 D53 -0.00746 0.00000 0.00000 0.00002 0.00002 -0.00744 D54 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D55 -3.13056 -0.00000 -0.00001 -0.00000 -0.00001 -3.13057 D56 3.13261 0.00000 0.00002 -0.00000 0.00002 3.13263 D57 0.00118 -0.00000 0.00001 -0.00001 -0.00001 0.00117 D58 0.02238 -0.00000 -0.00002 -0.00001 -0.00004 0.02234 D59 -3.12379 0.00000 -0.00002 0.00001 -0.00001 -3.12381 D60 -3.12934 0.00000 -0.00001 0.00000 -0.00001 -3.12936 D61 0.00767 0.00000 -0.00001 0.00002 0.00001 0.00768 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-5.763245D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708607 -0.259838 0.354000 2 8 0 -0.256691 0.229088 1.604490 3 6 0 1.047552 0.000805 1.951420 4 6 0 1.979014 -0.678474 1.159035 5 6 0 3.290528 -0.843968 1.611382 6 6 0 3.693956 -0.348445 2.858047 7 6 0 2.737123 0.297811 3.661769 8 6 0 1.440037 0.489570 3.206434 9 1 0 0.703095 1.002799 3.816571 10 1 0 3.031236 0.654644 4.644373 11 7 0 4.975936 -0.601260 3.386268 12 6 0 6.072707 -0.211069 2.858619 13 6 0 6.372737 0.678709 1.709331 14 6 0 5.483590 1.639991 1.194845 15 6 0 5.874301 2.469301 0.146358 16 6 0 7.149430 2.351903 -0.414066 17 6 0 8.044608 1.409034 0.093477 18 6 0 7.660998 0.590930 1.154045 19 1 0 8.364326 -0.132559 1.560612 20 1 0 9.041530 1.317548 -0.329017 21 1 0 7.445459 2.998678 -1.235660 22 1 0 5.179949 3.213039 -0.235181 23 1 0 4.494298 1.745609 1.623138 24 1 0 6.976132 -0.587210 3.352606 25 1 0 4.007663 -1.375520 0.992824 26 1 0 1.701393 -1.083165 0.192204 27 1 0 -1.760045 0.025187 0.281652 28 1 0 -0.154268 0.188857 -0.481769 29 1 0 -0.625422 -1.353498 0.291955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416687 0.000000 3 C 2.388258 1.368767 0.000000 4 C 2.836661 2.453666 1.398897 0.000000 5 C 4.232647 3.705976 2.420787 1.397167 0.000000 6 C 5.065635 4.184801 2.819113 2.436511 1.400882 7 C 4.808884 3.633186 2.422428 2.791332 2.411224 8 C 3.648926 2.347970 1.402853 2.417987 2.783312 9 H 3.946714 2.532414 2.145095 3.393692 3.868878 10 H 5.764547 4.498049 3.408006 3.877106 3.392949 11 N 6.451763 5.589687 4.225337 3.734712 2.459619 12 C 7.229226 6.467446 5.110781 4.457059 3.113949 13 C 7.270710 6.645485 5.373616 4.631368 3.439207 14 C 6.531437 5.925309 4.789339 4.202216 3.339622 15 C 7.129235 6.688331 5.713950 5.109526 4.449711 16 C 8.316241 7.964392 6.953855 6.196050 5.404364 17 C 8.914695 8.519801 7.375219 6.502656 5.475521 18 C 8.450690 7.938742 6.687430 5.822057 4.622672 19 H 9.153700 8.628711 7.328417 6.421175 5.123681 20 H 9.900496 9.559294 8.416524 7.488493 6.442928 21 H 8.923774 8.663729 7.750996 7.009852 6.335221 22 H 6.861713 6.468802 5.672422 5.228163 4.841385 23 H 5.718632 4.987192 3.877134 3.523950 2.855715 24 H 8.255545 7.485718 6.120224 5.458138 4.084294 25 H 4.888358 4.597132 3.402269 2.151492 1.086023 26 H 2.551891 2.747846 2.167334 1.084256 2.143976 27 H 1.091785 2.012846 3.266698 3.904548 5.294516 28 H 1.098695 2.089159 2.720320 2.827612 4.161085 29 H 1.098572 2.088849 2.717867 2.826760 4.163553 6 7 8 9 10 6 C 0.000000 7 C 1.406820 0.000000 8 C 2.429772 1.387996 0.000000 9 H 3.419046 2.158296 1.085705 0.000000 10 H 2.153218 1.085976 2.151007 2.495337 0.000000 11 N 1.409399 2.428273 3.704704 4.584249 2.634764 12 C 2.382715 3.468447 4.698244 5.587833 3.631656 13 C 3.090382 4.144247 5.158354 6.057254 4.447547 14 C 3.150065 3.928134 4.660501 5.489316 4.345594 15 C 4.477372 5.188002 5.739869 6.508645 5.622111 16 C 5.471646 6.348242 7.012379 7.827746 6.740031 17 C 5.446077 6.491295 7.359094 8.241618 6.812757 18 C 4.418537 5.533456 6.551558 7.461306 5.798374 19 H 4.852041 6.022083 7.144336 8.066774 6.210565 20 H 6.444335 7.530722 8.424229 9.317427 7.829283 21 H 6.483475 7.310808 7.879905 8.658409 7.717166 22 H 4.945746 5.445380 5.766188 6.429935 5.913746 23 H 2.559416 3.056108 3.662372 4.442537 3.529676 24 H 3.327804 4.341432 5.641734 6.488018 4.332790 25 H 2.152290 3.396700 3.869280 4.954808 4.290546 26 H 3.408348 3.875269 3.409895 4.299288 4.960874 27 H 6.043470 5.632409 4.360106 4.417967 6.510446 28 H 5.123660 5.053802 4.029277 4.457948 6.053240 29 H 5.123669 5.038767 4.019603 4.442973 6.028874 11 12 13 14 15 11 N 0.000000 12 C 1.278111 0.000000 13 C 2.530116 1.484111 0.000000 14 C 3.175413 2.557661 1.406891 0.000000 15 C 4.553286 3.818391 2.428486 1.392744 0.000000 16 C 5.280888 4.294022 2.812765 2.422898 1.397788 17 C 4.929553 3.762863 2.437112 2.797350 2.416029 18 C 3.689673 2.464030 1.405583 2.417292 2.781366 19 H 3.877355 2.634863 2.155620 3.402111 3.869110 20 H 5.832170 4.616449 3.418396 3.883949 3.403506 21 H 6.357697 5.380525 3.899483 3.406217 2.158414 22 H 5.263590 4.700333 3.409795 2.147475 1.086666 23 H 2.974625 2.801139 2.161999 1.083184 2.146862 24 H 2.000528 1.096212 2.160321 3.441517 4.564682 25 H 2.695479 3.016876 3.213536 3.363403 4.357004 26 H 4.599664 5.194103 5.217981 4.767167 5.480445 27 H 7.443421 8.249156 8.282964 7.477416 8.017183 28 H 6.473406 7.077665 6.902367 6.058239 6.476002 29 H 6.443279 7.263459 7.423816 6.862668 7.541975 16 17 18 19 20 16 C 0.000000 17 C 1.395689 0.000000 18 C 2.412820 1.393289 0.000000 19 H 3.398217 2.152025 1.087844 0.000000 20 H 2.158046 1.086611 2.152514 2.476310 0.000000 21 H 1.086724 2.156979 3.399176 4.297453 2.489105 22 H 2.156945 3.401283 3.867946 4.955618 4.302731 23 H 3.401105 3.880444 3.403134 4.302155 4.967037 24 H 4.780820 3.968445 2.586644 2.311933 4.631233 25 H 5.073827 4.985929 4.152080 4.565944 5.860008 26 H 6.469031 6.815951 6.264552 6.868105 7.740330 27 H 9.234520 9.903619 9.478247 10.206052 10.895739 28 H 7.617568 8.309110 7.994743 8.765903 9.266065 29 H 8.641573 9.101670 8.555042 9.160554 10.048386 21 22 23 24 25 21 H 0.000000 22 H 2.485849 0.000000 23 H 4.295609 2.465120 0.000000 24 H 5.842179 5.526335 3.820027 0.000000 25 H 5.993179 4.892558 3.221111 3.873217 0.000000 26 H 7.189891 5.544400 4.224909 6.169034 2.458728 27 H 9.792098 7.654608 6.623914 9.280440 5.977809 28 H 8.137523 6.136803 5.335098 8.133100 4.684375 29 H 9.295922 7.404962 6.130909 8.230334 4.685849 26 27 28 29 26 H 0.000000 27 H 3.635657 0.000000 28 H 2.348565 1.785531 0.000000 29 H 2.344589 1.785567 1.788714 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 4.497454 -1.777698 -0.596167 2 8 0 4.120098 -0.787329 0.343926 3 6 0 2.947342 -0.113697 0.133240 4 6 0 2.081757 -0.331947 -0.943813 5 6 0 0.902627 0.409648 -1.052280 6 6 0 0.570437 1.383775 -0.101915 7 6 0 1.468919 1.620710 0.954369 8 6 0 2.628241 0.868377 1.082820 9 1 0 3.315891 1.036480 1.906005 10 1 0 1.237204 2.397800 1.676714 11 7 0 -0.552180 2.223069 -0.249307 12 6 0 -1.764803 1.820677 -0.283848 13 6 0 -2.388493 0.493147 -0.057442 14 6 0 -1.791475 -0.551823 0.671222 15 6 0 -2.477557 -1.746027 0.878353 16 6 0 -3.762504 -1.925713 0.358319 17 6 0 -4.370075 -0.893396 -0.358010 18 6 0 -3.691631 0.308204 -0.550687 19 1 0 -4.171557 1.118842 -1.094691 20 1 0 -5.372707 -1.020193 -0.757229 21 1 0 -4.289657 -2.862299 0.519209 22 1 0 -2.007279 -2.541280 1.450414 23 1 0 -0.798413 -0.424298 1.084564 24 1 0 -2.499243 2.603210 -0.507282 25 1 0 0.236882 0.237743 -1.892921 26 1 0 2.309411 -1.071467 -1.703348 27 1 0 5.448873 -2.180548 -0.243309 28 1 0 3.758888 -2.589371 -0.649431 29 1 0 4.634752 -1.352879 -1.599929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0800527 0.2749162 0.2400262 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 977.4075081408 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= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000104 0.000012 -0.000015 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) = -671.263111646 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000000961 0.000001401 -0.000003137 2 8 -0.000001292 -0.000004212 0.000002457 3 6 -0.000000604 0.000004194 0.000000463 4 6 0.000003092 -0.000002062 -0.000000704 5 6 -0.000005810 -0.000000230 -0.000002379 6 6 0.000007316 -0.000003191 0.000004558 7 6 -0.000002114 -0.000000503 -0.000001095 8 6 0.000000517 0.000000348 -0.000000160 9 1 -0.000000524 -0.000000205 -0.000000606 10 1 -0.000000034 -0.000000145 0.000000023 11 7 -0.000006207 0.000002293 -0.000002122 12 6 0.000003018 0.000001763 -0.000002025 13 6 -0.000000754 -0.000002641 0.000002714 14 6 0.000000887 0.000001770 -0.000000708 15 6 0.000000240 -0.000000161 0.000000397 16 6 -0.000000369 0.000000504 0.000000001 17 6 -0.000000159 -0.000000597 0.000001040 18 6 0.000000751 0.000001675 -0.000000861 19 1 -0.000000108 0.000000108 0.000000537 20 1 0.000000026 0.000000215 0.000000277 21 1 0.000000216 0.000000132 0.000000376 22 1 -0.000000061 0.000000210 0.000000214 23 1 0.000000587 0.000000389 -0.000000403 24 1 -0.000000122 0.000000109 0.000000544 25 1 0.000000268 -0.000000349 0.000000513 26 1 0.000000063 -0.000000055 0.000000264 27 1 0.000000550 0.000000198 -0.000000001 28 1 0.000000454 -0.000000598 0.000000036 29 1 -0.000000789 -0.000000361 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007316 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011698 RMS 0.000001520 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 18 DE= -4.43D-09 DEPred=-5.76D-09 R= 7.69D-01 Trust test= 7.69D-01 RLast= 1.17D-03 DXMaxT set to 1.39D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00238 0.00851 0.01416 0.01815 0.02040 Eigenvalues --- 0.02091 0.02097 0.02123 0.02132 0.02139 Eigenvalues --- 0.02147 0.02152 0.02155 0.02163 0.02170 Eigenvalues --- 0.02177 0.02183 0.02186 0.02195 0.02197 Eigenvalues --- 0.02208 0.02234 0.04014 0.04987 0.10239 Eigenvalues --- 0.10633 0.13487 0.15662 0.15962 0.15985 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16059 0.16109 0.16204 0.16769 0.18989 Eigenvalues --- 0.21607 0.21984 0.21997 0.23028 0.23182 Eigenvalues --- 0.23824 0.24074 0.25104 0.25251 0.31665 Eigenvalues --- 0.33765 0.33936 0.34050 0.34494 0.34754 Eigenvalues --- 0.35079 0.35193 0.35194 0.35211 0.35336 Eigenvalues --- 0.35423 0.35542 0.35789 0.35853 0.37232 Eigenvalues --- 0.41120 0.41776 0.41999 0.42541 0.43102 Eigenvalues --- 0.44340 0.45421 0.45716 0.45931 0.46566 Eigenvalues --- 0.47217 0.47304 0.47686 0.49582 0.61496 Eigenvalues --- 0.78827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.36101935D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93657 0.06343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67715 0.00000 0.00000 0.00000 0.00000 2.67715 R2 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R3 2.07623 -0.00000 -0.00000 -0.00000 -0.00000 2.07623 R4 2.07600 0.00000 -0.00000 0.00000 0.00000 2.07600 R5 2.58660 -0.00000 -0.00000 -0.00000 -0.00000 2.58659 R6 2.64353 0.00000 -0.00000 0.00000 0.00000 2.64354 R7 2.65101 -0.00000 0.00000 -0.00000 -0.00000 2.65101 R8 2.64026 -0.00000 0.00000 -0.00001 -0.00000 2.64026 R9 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R10 2.64728 0.00000 -0.00000 0.00001 0.00001 2.64729 R11 2.05229 -0.00000 0.00000 -0.00000 0.00000 2.05229 R12 2.65851 0.00000 0.00000 0.00000 0.00000 2.65851 R13 2.66338 -0.00000 -0.00000 -0.00001 -0.00001 2.66336 R14 2.62293 -0.00000 -0.00000 0.00000 -0.00000 2.62293 R15 2.05220 0.00000 -0.00000 0.00000 0.00000 2.05220 R16 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R17 2.41528 0.00000 -0.00000 0.00000 0.00000 2.41528 R18 2.80456 -0.00000 0.00000 -0.00001 -0.00001 2.80456 R19 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 R20 2.65864 0.00000 -0.00000 0.00000 0.00000 2.65864 R21 2.65617 0.00000 -0.00000 0.00000 0.00000 2.65617 R22 2.63190 -0.00000 -0.00000 -0.00000 -0.00000 2.63190 R23 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R24 2.64144 -0.00000 0.00000 -0.00000 -0.00000 2.64144 R25 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R26 2.63747 -0.00000 -0.00000 0.00000 0.00000 2.63747 R27 2.05361 -0.00000 -0.00000 -0.00000 -0.00000 2.05361 R28 2.63293 -0.00000 0.00000 -0.00000 -0.00000 2.63293 R29 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R30 2.05573 0.00000 0.00000 0.00000 0.00000 2.05573 A1 1.85001 -0.00000 -0.00000 -0.00000 -0.00001 1.85000 A2 1.94933 -0.00000 0.00000 -0.00000 0.00000 1.94934 A3 1.94902 0.00000 0.00000 0.00000 0.00000 1.94903 A4 1.90591 0.00000 0.00000 0.00000 0.00000 1.90591 A5 1.90612 -0.00000 0.00000 -0.00000 -0.00000 1.90612 A6 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A7 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 A8 2.17959 -0.00000 0.00000 -0.00000 -0.00000 2.17959 A9 2.02109 0.00000 -0.00000 0.00000 0.00000 2.02109 A10 2.08246 -0.00000 -0.00000 -0.00000 -0.00000 2.08246 A11 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A12 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A13 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A14 2.11361 0.00000 0.00000 0.00001 0.00001 2.11362 A15 2.08682 -0.00000 -0.00000 0.00000 -0.00000 2.08682 A16 2.08269 -0.00000 0.00000 -0.00001 -0.00001 2.08268 A17 2.06580 -0.00000 -0.00000 -0.00001 -0.00001 2.06579 A18 2.13178 0.00000 0.00001 0.00001 0.00002 2.13180 A19 2.07937 -0.00000 -0.00001 -0.00000 -0.00001 2.07937 A20 2.10789 0.00000 0.00000 0.00001 0.00001 2.10789 A21 2.07563 -0.00000 -0.00000 -0.00000 -0.00001 2.07563 A22 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A23 2.10226 0.00000 -0.00000 0.00000 -0.00000 2.10226 A24 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A25 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A26 2.17859 0.00001 0.00001 0.00003 0.00004 2.17862 A27 2.31340 0.00001 -0.00000 0.00002 0.00001 2.31341 A28 2.00030 -0.00000 0.00000 -0.00001 -0.00001 2.00029 A29 1.96934 -0.00000 0.00000 -0.00001 -0.00001 1.96933 A30 2.17131 0.00000 -0.00000 0.00001 0.00001 2.17132 A31 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A32 2.06854 -0.00000 0.00000 -0.00001 -0.00000 2.06853 A33 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A34 2.09352 0.00000 -0.00000 0.00000 -0.00000 2.09352 A35 2.08958 -0.00000 0.00000 -0.00000 -0.00000 2.08958 A36 2.10335 0.00000 -0.00000 0.00000 -0.00000 2.10335 A37 2.08588 -0.00000 0.00000 -0.00000 -0.00000 2.08588 A38 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A39 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A40 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09628 A41 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09703 A42 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A43 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A44 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A45 2.11343 0.00000 -0.00000 0.00000 0.00000 2.11343 A46 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A47 2.09092 -0.00000 0.00000 0.00000 0.00000 2.09092 D1 3.13896 0.00000 -0.00001 0.00008 0.00008 3.13904 D2 -1.07024 0.00000 -0.00001 0.00008 0.00008 -1.07017 D3 1.06489 0.00000 -0.00000 0.00009 0.00008 1.06498 D4 0.00487 -0.00000 0.00001 -0.00010 -0.00009 0.00478 D5 -3.12742 -0.00000 0.00001 -0.00008 -0.00008 -3.12750 D6 3.13253 0.00000 0.00000 0.00001 0.00001 3.13254 D7 -0.00938 -0.00000 0.00000 -0.00000 -0.00000 -0.00938 D8 -0.01867 -0.00000 0.00000 -0.00001 -0.00001 -0.01867 D9 3.12261 -0.00000 -0.00000 -0.00001 -0.00001 3.12260 D10 3.12841 -0.00000 -0.00000 -0.00000 -0.00001 3.12840 D11 0.00577 -0.00000 -0.00000 -0.00001 -0.00001 0.00576 D12 -0.00443 0.00000 -0.00000 0.00001 0.00001 -0.00443 D13 -3.12707 0.00000 -0.00000 0.00001 0.00001 -3.12707 D14 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D15 3.13768 -0.00000 0.00000 -0.00002 -0.00001 3.13766 D16 -3.13250 0.00000 0.00000 0.00001 0.00001 -3.13249 D17 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D18 0.02370 0.00000 0.00000 0.00001 0.00001 0.02371 D19 3.04448 -0.00000 0.00000 -0.00000 0.00000 3.04448 D20 -3.10522 0.00000 -0.00000 0.00002 0.00002 -3.10520 D21 -0.08444 -0.00000 -0.00000 0.00002 0.00002 -0.08443 D22 -0.04696 -0.00000 -0.00000 -0.00001 -0.00001 -0.04697 D23 3.10464 -0.00000 -0.00000 -0.00001 -0.00001 3.10464 D24 -3.07145 -0.00000 -0.00000 -0.00000 -0.00000 -3.07145 D25 0.08015 0.00000 -0.00000 0.00000 -0.00000 0.08015 D26 1.09871 0.00000 -0.00004 -0.00002 -0.00005 1.09865 D27 -2.16461 0.00000 -0.00004 -0.00002 -0.00006 -2.16467 D28 0.03782 0.00000 0.00000 0.00000 0.00000 0.03782 D29 -3.12320 0.00000 0.00000 0.00000 0.00000 -3.12320 D30 -3.11392 -0.00000 0.00000 -0.00000 -0.00000 -3.11392 D31 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D32 0.12525 0.00000 -0.00000 0.00002 0.00002 0.12527 D33 -3.03694 0.00000 -0.00000 0.00001 0.00001 -3.03693 D34 0.37821 0.00000 0.00003 -0.00001 0.00002 0.37823 D35 -2.82405 0.00000 0.00002 -0.00002 -0.00000 -2.82405 D36 -2.74307 0.00000 0.00002 0.00001 0.00003 -2.74304 D37 0.33786 0.00000 0.00002 -0.00001 0.00001 0.33787 D38 3.09505 -0.00000 -0.00000 -0.00002 -0.00002 3.09503 D39 -0.03309 -0.00000 -0.00000 -0.00001 -0.00001 -0.03310 D40 0.01497 0.00000 0.00000 0.00000 0.00000 0.01498 D41 -3.11316 0.00000 0.00000 0.00001 0.00001 -3.11315 D42 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11471 D43 0.03139 0.00000 0.00000 0.00001 0.00001 0.03141 D44 -0.03009 -0.00000 -0.00000 -0.00001 -0.00001 -0.03010 D45 3.11603 -0.00000 -0.00000 -0.00000 -0.00001 3.11602 D46 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D47 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13243 D48 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D49 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D50 -0.01580 -0.00000 -0.00000 -0.00000 -0.00000 -0.01580 D51 3.13564 0.00000 -0.00000 0.00000 0.00000 3.13564 D52 3.12431 -0.00000 -0.00000 -0.00000 -0.00000 3.12430 D53 -0.00744 -0.00000 -0.00000 0.00000 -0.00000 -0.00744 D54 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D55 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D56 3.13263 -0.00000 -0.00000 -0.00001 -0.00001 3.13262 D57 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D58 0.02234 0.00000 0.00000 0.00001 0.00001 0.02235 D59 -3.12381 0.00000 0.00000 0.00000 0.00001 -3.12380 D60 -3.12936 0.00000 0.00000 0.00001 0.00001 -3.12935 D61 0.00768 0.00000 -0.00000 0.00000 0.00000 0.00768 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-7.779756D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R11 R(5,25) 1.086 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4068 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4094 -DE/DX = 0.0 ! ! R14 R(7,8) 1.388 -DE/DX = 0.0 ! ! R15 R(7,10) 1.086 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2781 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4841 -DE/DX = 0.0 ! ! R19 R(12,24) 1.0962 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4069 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4056 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3927 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0832 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0867 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0867 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3933 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0866 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,27) 105.9978 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6887 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.6708 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.2005 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.2128 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.9896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0424 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8816 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3164 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9446 -DE/DX = 0.0 ! ! A12 A(3,4,26) 121.0536 -DE/DX = 0.0 ! ! A13 A(5,4,26) 119.0018 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.1009 -DE/DX = 0.0 ! ! A15 A(4,5,25) 119.5658 -DE/DX = 0.0 ! ! A16 A(6,5,25) 119.3293 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.3616 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.1422 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.1393 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.773 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.925 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.2994 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.4508 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5251 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.015 -DE/DX = 0.0 ! ! A26 A(6,11,12) 124.8237 -DE/DX = 0.0 ! ! A27 A(11,12,13) 132.5479 -DE/DX = 0.0 ! ! A28 A(11,12,24) 114.6085 -DE/DX = 0.0 ! ! A29 A(13,12,24) 112.8348 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.4069 -DE/DX = 0.0 ! ! A31 A(12,13,18) 116.9863 -DE/DX = 0.0 ! ! A32 A(14,13,18) 118.5186 -DE/DX = 0.0 ! ! A33 A(13,14,15) 120.3218 -DE/DX = 0.0 ! ! A34 A(13,14,23) 119.9497 -DE/DX = 0.0 ! ! A35 A(15,14,23) 119.724 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.5133 -DE/DX = 0.0 ! ! A37 A(14,15,22) 119.5121 -DE/DX = 0.0 ! ! A38 A(16,15,22) 119.9745 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.7386 -DE/DX = 0.0 ! ! A40 A(15,16,21) 120.1081 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.1509 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.7944 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.2604 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.9426 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.0907 -DE/DX = 0.0 ! ! A46 A(13,18,19) 119.1078 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.801 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.8493 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.3205 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.0139 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.2791 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.1879 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.4808 -DE/DX = 0.0 ! ! D7 D(2,3,4,26) -0.5372 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.0695 -DE/DX = 0.0 ! ! D9 D(8,3,4,26) 178.9125 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.2446 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.3305 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.2539 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.1681 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.5034 -DE/DX = 0.0 ! ! D15 D(3,4,5,25) 179.7757 -DE/DX = 0.0 ! ! D16 D(26,4,5,6) -179.4789 -DE/DX = 0.0 ! ! D17 D(26,4,5,25) -0.2066 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.3578 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 174.4358 -DE/DX = 0.0 ! ! D20 D(25,5,6,7) -177.9162 -DE/DX = 0.0 ! ! D21 D(25,5,6,11) -4.8382 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -2.6905 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 177.8829 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -175.9812 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 4.5923 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 62.9512 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) -124.0228 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) 2.1671 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -178.9462 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) -178.4143 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 0.4725 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 7.1762 -DE/DX = 0.0 ! ! D33 D(6,11,12,24) -174.0036 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) 21.6696 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) -161.806 -DE/DX = 0.0 ! ! D36 D(24,12,13,14) -157.1665 -DE/DX = 0.0 ! ! D37 D(24,12,13,18) 19.3579 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 177.3331 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) -1.8957 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 0.858 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -178.3708 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) -178.4606 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) 1.7986 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) -1.7239 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) 178.5354 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 0.4399 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) -179.4753 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 179.6704 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -0.2448 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.9052 -DE/DX = 0.0 ! ! D51 D(14,15,16,21) 179.6588 -DE/DX = 0.0 ! ! D52 D(22,15,16,17) 179.0096 -DE/DX = 0.0 ! ! D53 D(22,15,16,21) -0.4264 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) 0.0505 -DE/DX = 0.0 ! ! D55 D(15,16,17,20) -179.3686 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) 179.4863 -DE/DX = 0.0 ! ! D57 D(21,16,17,20) 0.0672 -DE/DX = 0.0 ! ! D58 D(16,17,18,13) 1.2801 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -178.9809 -DE/DX = 0.0 ! ! D60 D(20,17,18,13) -179.2989 -DE/DX = 0.0 ! ! D61 D(20,17,18,19) 0.4401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708607 -0.259838 0.354000 2 8 0 -0.256691 0.229088 1.604490 3 6 0 1.047552 0.000805 1.951420 4 6 0 1.979014 -0.678474 1.159035 5 6 0 3.290528 -0.843968 1.611382 6 6 0 3.693956 -0.348445 2.858047 7 6 0 2.737123 0.297811 3.661769 8 6 0 1.440037 0.489570 3.206434 9 1 0 0.703095 1.002799 3.816571 10 1 0 3.031236 0.654644 4.644373 11 7 0 4.975936 -0.601260 3.386268 12 6 0 6.072707 -0.211069 2.858619 13 6 0 6.372737 0.678709 1.709331 14 6 0 5.483590 1.639991 1.194845 15 6 0 5.874301 2.469301 0.146358 16 6 0 7.149430 2.351903 -0.414066 17 6 0 8.044608 1.409034 0.093477 18 6 0 7.660998 0.590930 1.154045 19 1 0 8.364326 -0.132559 1.560612 20 1 0 9.041530 1.317548 -0.329017 21 1 0 7.445459 2.998678 -1.235660 22 1 0 5.179949 3.213039 -0.235181 23 1 0 4.494298 1.745609 1.623138 24 1 0 6.976132 -0.587210 3.352606 25 1 0 4.007663 -1.375520 0.992824 26 1 0 1.701393 -1.083165 0.192204 27 1 0 -1.760045 0.025187 0.281652 28 1 0 -0.154268 0.188857 -0.481769 29 1 0 -0.625422 -1.353498 0.291955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416687 0.000000 3 C 2.388258 1.368767 0.000000 4 C 2.836661 2.453666 1.398897 0.000000 5 C 4.232647 3.705976 2.420787 1.397167 0.000000 6 C 5.065635 4.184801 2.819113 2.436511 1.400882 7 C 4.808884 3.633186 2.422428 2.791332 2.411224 8 C 3.648926 2.347970 1.402853 2.417987 2.783312 9 H 3.946714 2.532414 2.145095 3.393692 3.868878 10 H 5.764547 4.498049 3.408006 3.877106 3.392949 11 N 6.451763 5.589687 4.225337 3.734712 2.459619 12 C 7.229226 6.467446 5.110781 4.457059 3.113949 13 C 7.270710 6.645485 5.373616 4.631368 3.439207 14 C 6.531437 5.925309 4.789339 4.202216 3.339622 15 C 7.129235 6.688331 5.713950 5.109526 4.449711 16 C 8.316241 7.964392 6.953855 6.196050 5.404364 17 C 8.914695 8.519801 7.375219 6.502656 5.475521 18 C 8.450690 7.938742 6.687430 5.822057 4.622672 19 H 9.153700 8.628711 7.328417 6.421175 5.123681 20 H 9.900496 9.559294 8.416524 7.488493 6.442928 21 H 8.923774 8.663729 7.750996 7.009852 6.335221 22 H 6.861713 6.468802 5.672422 5.228163 4.841385 23 H 5.718632 4.987192 3.877134 3.523950 2.855715 24 H 8.255545 7.485718 6.120224 5.458138 4.084294 25 H 4.888358 4.597132 3.402269 2.151492 1.086023 26 H 2.551891 2.747846 2.167334 1.084256 2.143976 27 H 1.091785 2.012846 3.266698 3.904548 5.294516 28 H 1.098695 2.089159 2.720320 2.827612 4.161085 29 H 1.098572 2.088849 2.717867 2.826760 4.163553 6 7 8 9 10 6 C 0.000000 7 C 1.406820 0.000000 8 C 2.429772 1.387996 0.000000 9 H 3.419046 2.158296 1.085705 0.000000 10 H 2.153218 1.085976 2.151007 2.495337 0.000000 11 N 1.409399 2.428273 3.704704 4.584249 2.634764 12 C 2.382715 3.468447 4.698244 5.587833 3.631656 13 C 3.090382 4.144247 5.158354 6.057254 4.447547 14 C 3.150065 3.928134 4.660501 5.489316 4.345594 15 C 4.477372 5.188002 5.739869 6.508645 5.622111 16 C 5.471646 6.348242 7.012379 7.827746 6.740031 17 C 5.446077 6.491295 7.359094 8.241618 6.812757 18 C 4.418537 5.533456 6.551558 7.461306 5.798374 19 H 4.852041 6.022083 7.144336 8.066774 6.210565 20 H 6.444335 7.530722 8.424229 9.317427 7.829283 21 H 6.483475 7.310808 7.879905 8.658409 7.717166 22 H 4.945746 5.445380 5.766188 6.429935 5.913746 23 H 2.559416 3.056108 3.662372 4.442537 3.529676 24 H 3.327804 4.341432 5.641734 6.488018 4.332790 25 H 2.152290 3.396700 3.869280 4.954808 4.290546 26 H 3.408348 3.875269 3.409895 4.299288 4.960874 27 H 6.043470 5.632409 4.360106 4.417967 6.510446 28 H 5.123660 5.053802 4.029277 4.457948 6.053240 29 H 5.123669 5.038767 4.019603 4.442973 6.028874 11 12 13 14 15 11 N 0.000000 12 C 1.278111 0.000000 13 C 2.530116 1.484111 0.000000 14 C 3.175413 2.557661 1.406891 0.000000 15 C 4.553286 3.818391 2.428486 1.392744 0.000000 16 C 5.280888 4.294022 2.812765 2.422898 1.397788 17 C 4.929553 3.762863 2.437112 2.797350 2.416029 18 C 3.689673 2.464030 1.405583 2.417292 2.781366 19 H 3.877355 2.634863 2.155620 3.402111 3.869110 20 H 5.832170 4.616449 3.418396 3.883949 3.403506 21 H 6.357697 5.380525 3.899483 3.406217 2.158414 22 H 5.263590 4.700333 3.409795 2.147475 1.086666 23 H 2.974625 2.801139 2.161999 1.083184 2.146862 24 H 2.000528 1.096212 2.160321 3.441517 4.564682 25 H 2.695479 3.016876 3.213536 3.363403 4.357004 26 H 4.599664 5.194103 5.217981 4.767167 5.480445 27 H 7.443421 8.249156 8.282964 7.477416 8.017183 28 H 6.473406 7.077665 6.902367 6.058239 6.476002 29 H 6.443279 7.263459 7.423816 6.862668 7.541975 16 17 18 19 20 16 C 0.000000 17 C 1.395689 0.000000 18 C 2.412820 1.393289 0.000000 19 H 3.398217 2.152025 1.087844 0.000000 20 H 2.158046 1.086611 2.152514 2.476310 0.000000 21 H 1.086724 2.156979 3.399176 4.297453 2.489105 22 H 2.156945 3.401283 3.867946 4.955618 4.302731 23 H 3.401105 3.880444 3.403134 4.302155 4.967037 24 H 4.780820 3.968445 2.586644 2.311933 4.631233 25 H 5.073827 4.985929 4.152080 4.565944 5.860008 26 H 6.469031 6.815951 6.264552 6.868105 7.740330 27 H 9.234520 9.903619 9.478247 10.206052 10.895739 28 H 7.617568 8.309110 7.994743 8.765903 9.266065 29 H 8.641573 9.101670 8.555042 9.160554 10.048386 21 22 23 24 25 21 H 0.000000 22 H 2.485849 0.000000 23 H 4.295609 2.465120 0.000000 24 H 5.842179 5.526335 3.820027 0.000000 25 H 5.993179 4.892558 3.221111 3.873217 0.000000 26 H 7.189891 5.544400 4.224909 6.169034 2.458728 27 H 9.792098 7.654608 6.623914 9.280440 5.977809 28 H 8.137523 6.136803 5.335098 8.133100 4.684375 29 H 9.295922 7.404962 6.130909 8.230334 4.685849 26 27 28 29 26 H 0.000000 27 H 3.635657 0.000000 28 H 2.348565 1.785531 0.000000 29 H 2.344589 1.785567 1.788714 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 4.497454 -1.777698 -0.596167 2 8 0 4.120098 -0.787329 0.343926 3 6 0 2.947342 -0.113697 0.133240 4 6 0 2.081757 -0.331947 -0.943813 5 6 0 0.902627 0.409648 -1.052280 6 6 0 0.570437 1.383775 -0.101915 7 6 0 1.468919 1.620710 0.954369 8 6 0 2.628241 0.868377 1.082820 9 1 0 3.315891 1.036480 1.906005 10 1 0 1.237204 2.397800 1.676714 11 7 0 -0.552180 2.223069 -0.249307 12 6 0 -1.764803 1.820677 -0.283848 13 6 0 -2.388493 0.493147 -0.057442 14 6 0 -1.791475 -0.551823 0.671222 15 6 0 -2.477557 -1.746027 0.878353 16 6 0 -3.762504 -1.925713 0.358319 17 6 0 -4.370075 -0.893396 -0.358010 18 6 0 -3.691631 0.308204 -0.550687 19 1 0 -4.171557 1.118842 -1.094691 20 1 0 -5.372707 -1.020193 -0.757229 21 1 0 -4.289657 -2.862299 0.519209 22 1 0 -2.007279 -2.541280 1.450414 23 1 0 -0.798413 -0.424298 1.084564 24 1 0 -2.499243 2.603210 -0.507282 25 1 0 0.236882 0.237743 -1.892921 26 1 0 2.309411 -1.071467 -1.703348 27 1 0 5.448873 -2.180548 -0.243309 28 1 0 3.758888 -2.589371 -0.649431 29 1 0 4.634752 -1.352879 -1.599929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0800527 0.2749162 0.2400262 ********************************************************************** 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 -- -19.17282 -14.33026 -10.23979 -10.23848 -10.23627 Alpha occ. eigenvalues -- -10.21195 -10.20546 -10.20045 -10.20029 -10.19827 Alpha occ. eigenvalues -- -10.19739 -10.19682 -10.18540 -10.18486 -10.18331 Alpha occ. eigenvalues -- -10.18130 -1.05822 -0.92747 -0.86052 -0.83799 Alpha occ. eigenvalues -- -0.76834 -0.75189 -0.74737 -0.73937 -0.69544 Alpha occ. eigenvalues -- -0.64320 -0.61274 -0.60835 -0.59777 -0.55955 Alpha occ. eigenvalues -- -0.53296 -0.51986 -0.48649 -0.48172 -0.47075 Alpha occ. eigenvalues -- -0.46453 -0.44661 -0.44157 -0.43091 -0.42275 Alpha occ. eigenvalues -- -0.42146 -0.41345 -0.39261 -0.38023 -0.37195 Alpha occ. eigenvalues -- -0.36502 -0.36017 -0.34925 -0.33259 -0.32196 Alpha occ. eigenvalues -- -0.31186 -0.26499 -0.25867 -0.25099 -0.24433 Alpha occ. eigenvalues -- -0.19273 Alpha virt. eigenvalues -- -0.05003 -0.00972 0.00609 0.02107 0.05085 Alpha virt. eigenvalues -- 0.09038 0.09736 0.11052 0.12269 0.13992 Alpha virt. eigenvalues -- 0.15117 0.15190 0.15668 0.15821 0.16470 Alpha virt. eigenvalues -- 0.16765 0.17448 0.18094 0.18585 0.19523 Alpha virt. eigenvalues -- 0.20882 0.24456 0.24978 0.26134 0.29068 Alpha virt. eigenvalues -- 0.30262 0.30889 0.32479 0.34124 0.34369 Alpha virt. eigenvalues -- 0.35484 0.37354 0.42130 0.47993 0.50051 Alpha virt. eigenvalues -- 0.50243 0.51173 0.51616 0.53015 0.53220 Alpha virt. eigenvalues -- 0.53705 0.54464 0.54894 0.55724 0.55901 Alpha virt. eigenvalues -- 0.56539 0.58415 0.58637 0.59376 0.59700 Alpha virt. eigenvalues -- 0.60474 0.60601 0.60951 0.61909 0.62144 Alpha virt. eigenvalues -- 0.63047 0.63522 0.65031 0.65125 0.65601 Alpha virt. eigenvalues -- 0.67901 0.69615 0.70966 0.71959 0.74370 Alpha virt. eigenvalues -- 0.77162 0.78645 0.80441 0.82400 0.82991 Alpha virt. eigenvalues -- 0.83911 0.84334 0.84501 0.84880 0.85822 Alpha virt. eigenvalues -- 0.86185 0.86685 0.87348 0.88342 0.90234 Alpha virt. eigenvalues -- 0.90293 0.92025 0.93622 0.93830 0.94949 Alpha virt. eigenvalues -- 0.95743 0.97018 0.99762 1.00782 1.01480 Alpha virt. eigenvalues -- 1.02344 1.05325 1.05917 1.07952 1.09472 Alpha virt. eigenvalues -- 1.12629 1.14385 1.15591 1.16734 1.18632 Alpha virt. eigenvalues -- 1.20446 1.22453 1.22572 1.25267 1.26566 Alpha virt. eigenvalues -- 1.29851 1.30236 1.36518 1.38008 1.40787 Alpha virt. eigenvalues -- 1.41979 1.42199 1.44001 1.45019 1.45989 Alpha virt. eigenvalues -- 1.46428 1.47984 1.48759 1.50220 1.50676 Alpha virt. eigenvalues -- 1.51041 1.52749 1.54932 1.59656 1.62314 Alpha virt. eigenvalues -- 1.68856 1.74940 1.76943 1.80243 1.81281 Alpha virt. eigenvalues -- 1.82728 1.83558 1.86390 1.87701 1.88337 Alpha virt. eigenvalues -- 1.89612 1.91320 1.95873 1.96035 1.97049 Alpha virt. eigenvalues -- 1.98160 1.98758 2.01460 2.03490 2.05232 Alpha virt. eigenvalues -- 2.05953 2.06844 2.09973 2.10520 2.12349 Alpha virt. eigenvalues -- 2.13329 2.14218 2.14763 2.15633 2.17038 Alpha virt. eigenvalues -- 2.19663 2.22129 2.25171 2.25459 2.28705 Alpha virt. eigenvalues -- 2.30098 2.30949 2.32422 2.32499 2.34598 Alpha virt. eigenvalues -- 2.36053 2.40649 2.45961 2.50753 2.53685 Alpha virt. eigenvalues -- 2.56270 2.57096 2.58402 2.60473 2.64365 Alpha virt. eigenvalues -- 2.65615 2.66041 2.68585 2.70949 2.73657 Alpha virt. eigenvalues -- 2.74375 2.74774 2.76780 2.77249 2.83303 Alpha virt. eigenvalues -- 2.84661 2.90431 2.98942 3.02060 3.07822 Alpha virt. eigenvalues -- 3.16079 3.24859 3.41190 3.44121 4.05844 Alpha virt. eigenvalues -- 4.07615 4.09873 4.10460 4.10860 4.13337 Alpha virt. eigenvalues -- 4.15653 4.20956 4.25085 4.31371 4.34463 Alpha virt. eigenvalues -- 4.37584 4.41570 4.50162 4.70639 4.79225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891601 0.251657 -0.043639 -0.006741 0.000336 -0.000009 2 O 0.251657 8.202365 0.277355 -0.061495 0.003950 0.000147 3 C -0.043639 0.277355 4.522989 0.471743 -0.004274 -0.035418 4 C -0.006741 -0.061495 0.471743 5.119064 0.467175 -0.014401 5 C 0.000336 0.003950 -0.004274 0.467175 5.000529 0.522600 6 C -0.000009 0.000147 -0.035418 -0.014401 0.522600 4.670962 7 C -0.000117 0.003064 -0.018486 -0.041319 -0.052711 0.519029 8 C 0.004127 -0.053591 0.536230 -0.064343 -0.038713 -0.019960 9 H -0.000220 0.000046 -0.036958 0.007639 0.000053 0.004057 10 H 0.000003 -0.000053 0.004514 0.000035 0.007031 -0.042096 11 N -0.000000 0.000000 0.000259 0.005630 -0.064261 0.261025 12 C 0.000000 -0.000000 0.000017 -0.000020 -0.004566 -0.060320 13 C -0.000000 -0.000000 0.000006 -0.000051 0.000429 -0.013307 14 C -0.000000 0.000000 0.000062 -0.000273 -0.000595 0.000896 15 C 0.000000 0.000000 -0.000006 -0.000071 0.000142 0.000182 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000004 -0.000005 17 C 0.000000 0.000000 -0.000000 0.000000 0.000006 0.000003 18 C -0.000000 -0.000000 0.000000 0.000003 -0.000301 0.000221 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000005 0.000014 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 0.000002 -0.000008 0.000008 23 H -0.000000 -0.000002 0.000040 -0.000447 0.000266 0.006619 24 H -0.000000 0.000000 0.000000 0.000009 -0.000144 0.006419 25 H -0.000006 -0.000046 0.003178 -0.039640 0.352576 -0.039710 26 H 0.006027 -0.007763 -0.046083 0.351115 -0.035925 0.003284 27 H 0.386309 -0.033820 0.003242 0.000226 0.000002 -0.000000 28 H 0.361503 -0.036187 -0.004243 0.004922 -0.000217 0.000007 29 H 0.362053 -0.035913 -0.004249 0.004782 -0.000146 -0.000014 7 8 9 10 11 12 1 C -0.000117 0.004127 -0.000220 0.000003 -0.000000 0.000000 2 O 0.003064 -0.053591 0.000046 -0.000053 0.000000 -0.000000 3 C -0.018486 0.536230 -0.036958 0.004514 0.000259 0.000017 4 C -0.041319 -0.064343 0.007639 0.000035 0.005630 -0.000020 5 C -0.052711 -0.038713 0.000053 0.007031 -0.064261 -0.004566 6 C 0.519029 -0.019960 0.004057 -0.042096 0.261025 -0.060320 7 C 4.971836 0.514132 -0.040614 0.352786 -0.062676 0.001732 8 C 0.514132 4.990234 0.344845 -0.042512 0.004744 -0.000148 9 H -0.040614 0.344845 0.589773 -0.006558 -0.000083 0.000000 10 H 0.352786 -0.042512 -0.006558 0.593153 -0.003000 0.001199 11 N -0.062676 0.004744 -0.000083 -0.003000 6.831542 0.567683 12 C 0.001732 -0.000148 0.000000 0.001199 0.567683 4.932431 13 C 0.001109 0.000004 0.000000 0.000022 -0.047184 0.295302 14 C -0.002244 -0.000221 -0.000002 0.000010 -0.010402 -0.055753 15 C 0.000037 0.000001 -0.000000 0.000002 0.000108 0.005843 16 C 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000316 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000161 0.004598 18 C -0.000017 0.000000 0.000000 -0.000002 0.005312 -0.025174 19 H 0.000000 -0.000000 0.000000 -0.000000 0.000252 -0.007325 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000128 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000004 22 H -0.000004 -0.000001 -0.000000 -0.000000 0.000004 -0.000144 23 H 0.004197 0.000878 0.000005 0.000057 -0.000827 -0.009421 24 H -0.000337 0.000003 -0.000000 -0.000061 -0.053935 0.370659 25 H 0.006037 0.000472 0.000015 -0.000181 -0.007691 0.004050 26 H 0.000722 0.004526 -0.000173 0.000016 -0.000103 -0.000003 27 H 0.000004 -0.000112 -0.000030 -0.000000 -0.000000 -0.000000 28 H -0.000007 0.000063 0.000031 -0.000000 0.000000 -0.000000 29 H 0.000002 0.000023 0.000029 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000006 0.000062 -0.000006 -0.000000 -0.000000 0.000000 4 C -0.000051 -0.000273 -0.000071 0.000000 0.000000 0.000003 5 C 0.000429 -0.000595 0.000142 0.000004 0.000006 -0.000301 6 C -0.013307 0.000896 0.000182 -0.000005 0.000003 0.000221 7 C 0.001109 -0.002244 0.000037 0.000001 -0.000000 -0.000017 8 C 0.000004 -0.000221 0.000001 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000022 0.000010 0.000002 0.000000 0.000000 -0.000002 11 N -0.047184 -0.010402 0.000108 -0.000004 -0.000161 0.005312 12 C 0.295302 -0.055753 0.005843 0.000316 0.004598 -0.025174 13 C 4.822945 0.532650 -0.016888 -0.034644 -0.015978 0.493267 14 C 0.532650 4.992793 0.517715 -0.032944 -0.042044 -0.059554 15 C -0.016888 0.517715 4.877774 0.540518 -0.026885 -0.044314 16 C -0.034644 -0.032944 0.540518 4.854938 0.547370 -0.034790 17 C -0.015978 -0.042044 -0.026885 0.547370 4.868503 0.517914 18 C 0.493267 -0.059554 -0.044314 -0.034790 0.517914 5.007376 19 H -0.048977 0.005691 0.000358 0.004719 -0.043999 0.355921 20 H 0.003508 0.000628 0.004624 -0.042776 0.359446 -0.039498 21 H 0.000574 0.004819 -0.042655 0.359436 -0.042984 0.004811 22 H 0.003677 -0.038812 0.359255 -0.043437 0.004502 0.000870 23 H -0.038778 0.352966 -0.041431 0.004587 0.000344 0.005373 24 H -0.087742 0.004000 -0.000110 -0.000018 0.000174 -0.001711 25 H 0.001864 0.000239 -0.000047 0.000002 -0.000001 -0.000059 26 H -0.000001 0.000005 0.000001 -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 -0.000002 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000040 0.000000 4 C 0.000000 0.000000 0.000000 0.000002 -0.000447 0.000009 5 C -0.000005 -0.000000 0.000000 -0.000008 0.000266 -0.000144 6 C 0.000014 -0.000000 0.000000 0.000008 0.006619 0.006419 7 C 0.000000 -0.000000 0.000000 -0.000004 0.004197 -0.000337 8 C -0.000000 -0.000000 0.000000 -0.000001 0.000878 0.000003 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000057 -0.000061 11 N 0.000252 0.000001 -0.000000 0.000004 -0.000827 -0.053935 12 C -0.007325 -0.000128 0.000004 -0.000144 -0.009421 0.370659 13 C -0.048977 0.003508 0.000574 0.003677 -0.038778 -0.087742 14 C 0.005691 0.000628 0.004819 -0.038812 0.352966 0.004000 15 C 0.000358 0.004624 -0.042655 0.359255 -0.041431 -0.000110 16 C 0.004719 -0.042776 0.359436 -0.043437 0.004587 -0.000018 17 C -0.043999 0.359446 -0.042984 0.004502 0.000344 0.000174 18 C 0.355921 -0.039498 0.004811 0.000870 0.005373 -0.001711 19 H 0.594252 -0.005444 -0.000176 0.000017 -0.000165 0.008005 20 H -0.005444 0.589373 -0.005454 -0.000178 0.000015 -0.000002 21 H -0.000176 -0.005454 0.591358 -0.005430 -0.000161 -0.000000 22 H 0.000017 -0.000178 -0.005430 0.587842 -0.005444 0.000003 23 H -0.000165 0.000015 -0.000161 -0.005444 0.557717 -0.000067 24 H 0.008005 -0.000002 -0.000000 0.000003 -0.000067 0.614855 25 H -0.000001 -0.000000 0.000000 -0.000002 0.000034 -0.000178 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -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 25 26 27 28 29 1 C -0.000006 0.006027 0.386309 0.361503 0.362053 2 O -0.000046 -0.007763 -0.033820 -0.036187 -0.035913 3 C 0.003178 -0.046083 0.003242 -0.004243 -0.004249 4 C -0.039640 0.351115 0.000226 0.004922 0.004782 5 C 0.352576 -0.035925 0.000002 -0.000217 -0.000146 6 C -0.039710 0.003284 -0.000000 0.000007 -0.000014 7 C 0.006037 0.000722 0.000004 -0.000007 0.000002 8 C 0.000472 0.004526 -0.000112 0.000063 0.000023 9 H 0.000015 -0.000173 -0.000030 0.000031 0.000029 10 H -0.000181 0.000016 -0.000000 -0.000000 0.000000 11 N -0.007691 -0.000103 -0.000000 0.000000 -0.000000 12 C 0.004050 -0.000003 -0.000000 -0.000000 0.000000 13 C 0.001864 -0.000001 0.000000 0.000000 -0.000000 14 C 0.000239 0.000005 -0.000000 0.000000 -0.000000 15 C -0.000047 0.000001 0.000000 -0.000000 0.000000 16 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 17 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 18 C -0.000059 -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 -0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000034 0.000003 -0.000000 0.000000 -0.000000 24 H -0.000178 -0.000000 -0.000000 0.000000 0.000000 25 H 0.591197 -0.005686 -0.000000 -0.000000 0.000005 26 H -0.005686 0.595251 -0.000112 0.001756 0.001997 27 H -0.000000 -0.000112 0.540709 -0.032358 -0.031954 28 H -0.000000 0.001756 -0.032358 0.607300 -0.050892 29 H 0.000005 0.001997 -0.031954 -0.050892 0.603622 Mulliken charges: 1 1 C -0.212883 2 O -0.509713 3 C 0.373723 4 C -0.203543 5 C -0.153234 6 C 0.229769 7 C -0.156155 8 C -0.180680 9 H 0.138146 10 H 0.135637 11 N -0.426234 12 C -0.020831 13 C 0.148194 14 C -0.169626 15 C -0.134153 16 C -0.123272 17 C -0.130809 18 C -0.185648 19 H 0.136864 20 H 0.135887 21 H 0.135860 22 H 0.137280 23 H 0.163643 24 H 0.140179 25 H 0.133581 26 H 0.131146 27 H 0.167895 28 H 0.148322 29 H 0.150655 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253989 2 O -0.509713 3 C 0.373723 4 C -0.072397 5 C -0.019653 6 C 0.229769 7 C -0.020519 8 C -0.042534 11 N -0.426234 12 C 0.119348 13 C 0.148194 14 C -0.005983 15 C 0.003128 16 C 0.012588 17 C 0.005078 18 C -0.048784 Electronic spatial extent (au): = 4534.1319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1444 Y= -2.7916 Z= -0.6773 Tot= 3.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6959 YY= -91.2767 ZZ= -90.7458 XY= -4.1344 XZ= -0.7252 YZ= 2.2553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8769 YY= -3.7039 ZZ= -3.1730 XY= -4.1344 XZ= -0.7252 YZ= 2.2553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2255 YYY= -33.9689 ZZZ= 0.1395 XYY= 4.0557 XXY= -32.0508 XXZ= -29.6642 XZZ= 14.5721 YZZ= 0.0637 YYZ= 8.0888 XYZ= 18.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4292.9113 YYYY= -1104.7538 ZZZZ= -382.6671 XXXY= -101.7897 XXXZ= 10.3439 YYYX= -25.2645 YYYZ= 1.0769 ZZZX= 12.8838 ZZZY= 9.2165 XXYY= -834.9639 XXZZ= -837.2171 YYZZ= -237.2596 XXYZ= 21.3923 YYXZ= -8.2142 ZZXY= -8.3280 N-N= 9.774075081408D+02 E-N=-3.512784471104D+03 KE= 6.648512818038D+02 B after Tr= 0.000661 -0.382335 0.107592 Rot= 0.998997 0.043816 0.004361 -0.008110 Ang= 5.13 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=1.41668714 B2=1.36876723 B3=1.3988974 B4=1.39716695 B5=1.40088173 B6=1.40682039 B7=1.40285284 B8=1.08570519 B9=1.08597565 B10=1.40939927 B11=1.2781108 B12=1.48411081 B13=1.40689133 B14=1.3927437 B15=1.39778786 B16=1.39568861 B17=1.40558307 B18=1.08784374 B19=1.08661087 B20=1.08672376 B21=1.08666587 B22=1.08318428 B23=1.09621246 B24=1.08602259 B25=1.08425562 B26=1.09178527 B27=1.09869466 B28=1.09857239 A1=118.0424051 A2=124.88155514 A3=119.94458019 A4=121.10093657 A5=118.3616091 A6=119.31637451 A7=118.52514343 A8=120.2994483 A9=122.14218504 A10=124.82373485 A11=132.5478726 A12=124.40694049 A13=120.32175746 A14=120.51331014 A15=119.73857443 A16=118.51857292 A17=119.10781734 A18=119.94264198 A19=120.10811934 A20=119.97450811 A21=119.72402505 A22=112.83481905 A23=119.32926839 A24=119.0017841 A25=105.99775866 A26=111.68866375 A27=111.67083657 D1=0.27906771 D2=179.48081585 D3=0.50344615 D4=1.35779375 D5=-1.06953414 D6=-179.16805807 D7=-178.41425968 D8=174.43580771 D9=62.95123148 D10=7.17621193 D11=21.66960746 D12=177.33306459 D13=0.43990062 D14=-0.90519653 D15=0.85796301 D16=178.53535807 D17=-179.29889758 D18=179.65878929 D19=179.00959368 D20=179.67042429 D21=-157.1664809 D22=-177.91620386 D23=-179.47893449 D24=179.84927065 D25=-61.32045049 D26=61.01388643 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 Z-imine conformer 2\\0,1\C,-0.7086071102,-0.2598384543,0.3540001209\O,-0.2566 912226,0.2290880882,1.6044901546\C,1.0475520131,0.0008047488,1.9514195 722\C,1.9790138501,-0.6784738297,1.159034939\C,3.2905280239,-0.8439676 121,1.6113819914\C,3.6939556162,-0.3484452665,2.8580469065\C,2.7371231 078,0.2978106949,3.661768501\C,1.4400373749,0.4895698109,3.206433531\H ,0.7030952085,1.0027992018,3.8165708846\H,3.0312355874,0.6546442295,4. 6443725901\N,4.975936158,-0.601259563,3.386267619\C,6.0727067879,-0.21 10691536,2.858619205\C,6.37273685,0.6787085356,1.7093313787\C,5.483589 7729,1.639991273,1.1948450324\C,5.8743009156,2.4693005216,0.1463575545 \C,7.1494299258,2.3519026582,-0.4140660824\C,8.0446083381,1.4090336894 ,0.0934774247\C,7.6609975682,0.5909299659,1.1540449678\H,8.3643256838, -0.1325593726,1.5606119907\H,9.0415297927,1.31754816,-0.3290165868\H,7 .4454587112,2.9986780208,-1.2356603303\H,5.1799488006,3.2130387395,-0. 2351805253\H,4.4942979743,1.745608925,1.6231379665\H,6.9761315918,-0.5 872100758,3.3526064348\H,4.0076631493,-1.3755201,0.9928238024\H,1.7013 931589,-1.0831652933,0.1922041209\H,-1.7600447333,0.0251874542,0.28165 20782\H,-0.1542677119,0.1888570498,-0.4817690688\H,-0.6254221354,-1.35 34983636,0.2919553507\\Version=ES64L-G16RevC.01\State=1-A\HF=-671.2631 116\RMSD=4.376e-09\RMSF=1.844e-06\Dipole=0.2423518,0.3221198,-1.147834 \Quadrupole=5.6683385,-3.7015388,-1.9667997,1.249334,1.7509133,1.64886 26\PG=C01 [X(C14H13N1O1)]\\@ The archive entry for this job was punched. THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 47 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 47 minutes 27.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 08:40:40 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-1704971/106818/Gau-596003.chk" ---------------------------- C14H13ON Z-imine conformer 2 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.7086071102,-0.2598384543,0.3540001209 O,0,-0.2566912226,0.2290880882,1.6044901546 C,0,1.0475520131,0.0008047488,1.9514195722 C,0,1.9790138501,-0.6784738297,1.159034939 C,0,3.2905280239,-0.8439676121,1.6113819914 C,0,3.6939556162,-0.3484452665,2.8580469065 C,0,2.7371231078,0.2978106949,3.661768501 C,0,1.4400373749,0.4895698109,3.206433531 H,0,0.7030952085,1.0027992018,3.8165708846 H,0,3.0312355874,0.6546442295,4.6443725901 N,0,4.975936158,-0.601259563,3.386267619 C,0,6.0727067879,-0.2110691536,2.858619205 C,0,6.37273685,0.6787085356,1.7093313787 C,0,5.4835897729,1.639991273,1.1948450324 C,0,5.8743009156,2.4693005216,0.1463575545 C,0,7.1494299258,2.3519026582,-0.4140660824 C,0,8.0446083381,1.4090336894,0.0934774247 C,0,7.6609975682,0.5909299659,1.1540449678 H,0,8.3643256838,-0.1325593726,1.5606119907 H,0,9.0415297927,1.31754816,-0.3290165868 H,0,7.4454587112,2.9986780208,-1.2356603303 H,0,5.1799488006,3.2130387395,-0.2351805253 H,0,4.4942979743,1.745608925,1.6231379665 H,0,6.9761315918,-0.5872100758,3.3526064348 H,0,4.0076631493,-1.3755201,0.9928238024 H,0,1.7013931589,-1.0831652933,0.1922041209 H,0,-1.7600447333,0.0251874542,0.2816520782 H,0,-0.1542677119,0.1888570498,-0.4817690688 H,0,-0.6254221354,-1.3534983636,0.2919553507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0986 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3688 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3989 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R9 R(4,26) 1.0843 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R11 R(5,25) 1.086 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4068 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4094 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.388 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.086 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2781 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4841 calculate D2E/DX2 analytically ! ! R19 R(12,24) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4069 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.4056 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3927 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.0832 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.3978 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3957 calculate D2E/DX2 analytically ! ! R27 R(16,21) 1.0867 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.3933 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0866 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 105.9978 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.6887 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.6708 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.2005 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 109.2128 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 108.9896 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0424 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.8816 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.8 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.3164 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.9446 calculate D2E/DX2 analytically ! ! A12 A(3,4,26) 121.0536 calculate D2E/DX2 analytically ! ! A13 A(5,4,26) 119.0018 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.1009 calculate D2E/DX2 analytically ! ! A15 A(4,5,25) 119.5658 calculate D2E/DX2 analytically ! ! A16 A(6,5,25) 119.3293 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.3616 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 122.1422 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.1393 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.773 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.925 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.2994 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.4508 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5251 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.015 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 124.8237 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 132.5479 calculate D2E/DX2 analytically ! ! A28 A(11,12,24) 114.6085 calculate D2E/DX2 analytically ! ! A29 A(13,12,24) 112.8348 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 124.4069 calculate D2E/DX2 analytically ! ! A31 A(12,13,18) 116.9863 calculate D2E/DX2 analytically ! ! A32 A(14,13,18) 118.5186 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 120.3218 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 119.9497 calculate D2E/DX2 analytically ! ! A35 A(15,14,23) 119.724 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 120.5133 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 119.5121 calculate D2E/DX2 analytically ! ! A38 A(16,15,22) 119.9745 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.7386 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 120.1081 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 120.1509 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 119.7944 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 120.2604 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 119.9426 calculate D2E/DX2 analytically ! ! A45 A(13,18,17) 121.0907 calculate D2E/DX2 analytically ! ! A46 A(13,18,19) 119.1078 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 119.801 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) 179.8493 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) -61.3205 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 61.0139 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.2791 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.1879 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.4808 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,26) -0.5372 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -1.0695 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,26) 178.9125 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.2446 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.3305 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.2539 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.1681 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.5034 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,25) 179.7757 calculate D2E/DX2 analytically ! ! D16 D(26,4,5,6) -179.4789 calculate D2E/DX2 analytically ! ! D17 D(26,4,5,25) -0.2066 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.3578 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 174.4358 calculate D2E/DX2 analytically ! ! D20 D(25,5,6,7) -177.9162 calculate D2E/DX2 analytically ! ! D21 D(25,5,6,11) -4.8382 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -2.6905 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 177.8829 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -175.9812 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 4.5923 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 62.9512 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) -124.0228 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,3) 2.1671 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -178.9462 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,3) -178.4143 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) 0.4725 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,13) 7.1762 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,24) -174.0036 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) 21.6696 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,18) -161.806 calculate D2E/DX2 analytically ! ! D36 D(24,12,13,14) -157.1665 calculate D2E/DX2 analytically ! ! D37 D(24,12,13,18) 19.3579 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) 177.3331 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,23) -1.8957 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,15) 0.858 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,23) -178.3708 calculate D2E/DX2 analytically ! ! D42 D(12,13,18,17) -178.4606 calculate D2E/DX2 analytically ! ! D43 D(12,13,18,19) 1.7986 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,17) -1.7239 calculate D2E/DX2 analytically ! ! D45 D(14,13,18,19) 178.5354 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 0.4399 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,22) -179.4753 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,16) 179.6704 calculate D2E/DX2 analytically ! ! D49 D(23,14,15,22) -0.2448 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) -0.9052 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,21) 179.6588 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,17) 179.0096 calculate D2E/DX2 analytically ! ! D53 D(22,15,16,21) -0.4264 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,18) 0.0505 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,20) -179.3686 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,18) 179.4863 calculate D2E/DX2 analytically ! ! D57 D(21,16,17,20) 0.0672 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,13) 1.2801 calculate D2E/DX2 analytically ! ! D59 D(16,17,18,19) -178.9809 calculate D2E/DX2 analytically ! ! D60 D(20,17,18,13) -179.2989 calculate D2E/DX2 analytically ! ! D61 D(20,17,18,19) 0.4401 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 -0.708607 -0.259838 0.354000 2 8 0 -0.256691 0.229088 1.604490 3 6 0 1.047552 0.000805 1.951420 4 6 0 1.979014 -0.678474 1.159035 5 6 0 3.290528 -0.843968 1.611382 6 6 0 3.693956 -0.348445 2.858047 7 6 0 2.737123 0.297811 3.661769 8 6 0 1.440037 0.489570 3.206434 9 1 0 0.703095 1.002799 3.816571 10 1 0 3.031236 0.654644 4.644373 11 7 0 4.975936 -0.601260 3.386268 12 6 0 6.072707 -0.211069 2.858619 13 6 0 6.372737 0.678709 1.709331 14 6 0 5.483590 1.639991 1.194845 15 6 0 5.874301 2.469301 0.146358 16 6 0 7.149430 2.351903 -0.414066 17 6 0 8.044608 1.409034 0.093477 18 6 0 7.660998 0.590930 1.154045 19 1 0 8.364326 -0.132559 1.560612 20 1 0 9.041530 1.317548 -0.329017 21 1 0 7.445459 2.998678 -1.235660 22 1 0 5.179949 3.213039 -0.235181 23 1 0 4.494298 1.745609 1.623138 24 1 0 6.976132 -0.587210 3.352606 25 1 0 4.007663 -1.375520 0.992824 26 1 0 1.701393 -1.083165 0.192204 27 1 0 -1.760045 0.025187 0.281652 28 1 0 -0.154268 0.188857 -0.481769 29 1 0 -0.625422 -1.353498 0.291955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416687 0.000000 3 C 2.388258 1.368767 0.000000 4 C 2.836661 2.453666 1.398897 0.000000 5 C 4.232647 3.705976 2.420787 1.397167 0.000000 6 C 5.065635 4.184801 2.819113 2.436511 1.400882 7 C 4.808884 3.633186 2.422428 2.791332 2.411224 8 C 3.648926 2.347970 1.402853 2.417987 2.783312 9 H 3.946714 2.532414 2.145095 3.393692 3.868878 10 H 5.764547 4.498049 3.408006 3.877106 3.392949 11 N 6.451763 5.589687 4.225337 3.734712 2.459619 12 C 7.229226 6.467446 5.110781 4.457059 3.113949 13 C 7.270710 6.645485 5.373616 4.631368 3.439207 14 C 6.531437 5.925309 4.789339 4.202216 3.339622 15 C 7.129235 6.688331 5.713950 5.109526 4.449711 16 C 8.316241 7.964392 6.953855 6.196050 5.404364 17 C 8.914695 8.519801 7.375219 6.502656 5.475521 18 C 8.450690 7.938742 6.687430 5.822057 4.622672 19 H 9.153700 8.628711 7.328417 6.421175 5.123681 20 H 9.900496 9.559294 8.416524 7.488493 6.442928 21 H 8.923774 8.663729 7.750996 7.009852 6.335221 22 H 6.861713 6.468802 5.672422 5.228163 4.841385 23 H 5.718632 4.987192 3.877134 3.523950 2.855715 24 H 8.255545 7.485718 6.120224 5.458138 4.084294 25 H 4.888358 4.597132 3.402269 2.151492 1.086023 26 H 2.551891 2.747846 2.167334 1.084256 2.143976 27 H 1.091785 2.012846 3.266698 3.904548 5.294516 28 H 1.098695 2.089159 2.720320 2.827612 4.161085 29 H 1.098572 2.088849 2.717867 2.826760 4.163553 6 7 8 9 10 6 C 0.000000 7 C 1.406820 0.000000 8 C 2.429772 1.387996 0.000000 9 H 3.419046 2.158296 1.085705 0.000000 10 H 2.153218 1.085976 2.151007 2.495337 0.000000 11 N 1.409399 2.428273 3.704704 4.584249 2.634764 12 C 2.382715 3.468447 4.698244 5.587833 3.631656 13 C 3.090382 4.144247 5.158354 6.057254 4.447547 14 C 3.150065 3.928134 4.660501 5.489316 4.345594 15 C 4.477372 5.188002 5.739869 6.508645 5.622111 16 C 5.471646 6.348242 7.012379 7.827746 6.740031 17 C 5.446077 6.491295 7.359094 8.241618 6.812757 18 C 4.418537 5.533456 6.551558 7.461306 5.798374 19 H 4.852041 6.022083 7.144336 8.066774 6.210565 20 H 6.444335 7.530722 8.424229 9.317427 7.829283 21 H 6.483475 7.310808 7.879905 8.658409 7.717166 22 H 4.945746 5.445380 5.766188 6.429935 5.913746 23 H 2.559416 3.056108 3.662372 4.442537 3.529676 24 H 3.327804 4.341432 5.641734 6.488018 4.332790 25 H 2.152290 3.396700 3.869280 4.954808 4.290546 26 H 3.408348 3.875269 3.409895 4.299288 4.960874 27 H 6.043470 5.632409 4.360106 4.417967 6.510446 28 H 5.123660 5.053802 4.029277 4.457948 6.053240 29 H 5.123669 5.038767 4.019603 4.442973 6.028874 11 12 13 14 15 11 N 0.000000 12 C 1.278111 0.000000 13 C 2.530116 1.484111 0.000000 14 C 3.175413 2.557661 1.406891 0.000000 15 C 4.553286 3.818391 2.428486 1.392744 0.000000 16 C 5.280888 4.294022 2.812765 2.422898 1.397788 17 C 4.929553 3.762863 2.437112 2.797350 2.416029 18 C 3.689673 2.464030 1.405583 2.417292 2.781366 19 H 3.877355 2.634863 2.155620 3.402111 3.869110 20 H 5.832170 4.616449 3.418396 3.883949 3.403506 21 H 6.357697 5.380525 3.899483 3.406217 2.158414 22 H 5.263590 4.700333 3.409795 2.147475 1.086666 23 H 2.974625 2.801139 2.161999 1.083184 2.146862 24 H 2.000528 1.096212 2.160321 3.441517 4.564682 25 H 2.695479 3.016876 3.213536 3.363403 4.357004 26 H 4.599664 5.194103 5.217981 4.767167 5.480445 27 H 7.443421 8.249156 8.282964 7.477416 8.017183 28 H 6.473406 7.077665 6.902367 6.058239 6.476002 29 H 6.443279 7.263459 7.423816 6.862668 7.541975 16 17 18 19 20 16 C 0.000000 17 C 1.395689 0.000000 18 C 2.412820 1.393289 0.000000 19 H 3.398217 2.152025 1.087844 0.000000 20 H 2.158046 1.086611 2.152514 2.476310 0.000000 21 H 1.086724 2.156979 3.399176 4.297453 2.489105 22 H 2.156945 3.401283 3.867946 4.955618 4.302731 23 H 3.401105 3.880444 3.403134 4.302155 4.967037 24 H 4.780820 3.968445 2.586644 2.311933 4.631233 25 H 5.073827 4.985929 4.152080 4.565944 5.860008 26 H 6.469031 6.815951 6.264552 6.868105 7.740330 27 H 9.234520 9.903619 9.478247 10.206052 10.895739 28 H 7.617568 8.309110 7.994743 8.765903 9.266065 29 H 8.641573 9.101670 8.555042 9.160554 10.048386 21 22 23 24 25 21 H 0.000000 22 H 2.485849 0.000000 23 H 4.295609 2.465120 0.000000 24 H 5.842179 5.526335 3.820027 0.000000 25 H 5.993179 4.892558 3.221111 3.873217 0.000000 26 H 7.189891 5.544400 4.224909 6.169034 2.458728 27 H 9.792098 7.654608 6.623914 9.280440 5.977809 28 H 8.137523 6.136803 5.335098 8.133100 4.684375 29 H 9.295922 7.404962 6.130909 8.230334 4.685849 26 27 28 29 26 H 0.000000 27 H 3.635657 0.000000 28 H 2.348565 1.785531 0.000000 29 H 2.344589 1.785567 1.788714 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 4.497454 -1.777698 -0.596167 2 8 0 4.120098 -0.787329 0.343926 3 6 0 2.947342 -0.113697 0.133240 4 6 0 2.081757 -0.331947 -0.943813 5 6 0 0.902627 0.409648 -1.052280 6 6 0 0.570437 1.383775 -0.101915 7 6 0 1.468919 1.620710 0.954369 8 6 0 2.628241 0.868377 1.082820 9 1 0 3.315891 1.036480 1.906005 10 1 0 1.237204 2.397800 1.676714 11 7 0 -0.552180 2.223069 -0.249307 12 6 0 -1.764803 1.820677 -0.283848 13 6 0 -2.388493 0.493147 -0.057442 14 6 0 -1.791475 -0.551823 0.671222 15 6 0 -2.477557 -1.746027 0.878353 16 6 0 -3.762504 -1.925713 0.358319 17 6 0 -4.370075 -0.893396 -0.358010 18 6 0 -3.691631 0.308204 -0.550687 19 1 0 -4.171557 1.118842 -1.094691 20 1 0 -5.372707 -1.020193 -0.757229 21 1 0 -4.289657 -2.862299 0.519209 22 1 0 -2.007279 -2.541280 1.450414 23 1 0 -0.798413 -0.424298 1.084564 24 1 0 -2.499243 2.603210 -0.507282 25 1 0 0.236882 0.237743 -1.892921 26 1 0 2.309411 -1.071467 -1.703348 27 1 0 5.448873 -2.180548 -0.243309 28 1 0 3.758888 -2.589371 -0.649431 29 1 0 4.634752 -1.352879 -1.599929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0800527 0.2749162 0.2400262 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 977.4075081408 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= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106818/Gau-596003.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) = -671.263111646 A.U. after 1 cycles NFock= 1 Conv=0.22D-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= 2.81D+02 7.48D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 4.38D+01 1.16D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 4.06D-01 7.41D-02. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 1.47D-03 4.79D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 1.95D-06 1.62D-04. 66 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 1.88D-09 3.63D-06. 6 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 1.40D-12 9.40D-08. 3 vectors produced by pass 7 Test12= 1.31D-14 1.11D-09 XBig12= 1.21D-15 2.52D-09. 1 vectors produced by pass 8 Test12= 1.31D-14 1.11D-09 XBig12= 2.41D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 511 with 90 vectors. Isotropic polarizability for W= 0.000000 158.94 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 -- -19.17282 -14.33026 -10.23979 -10.23848 -10.23627 Alpha occ. eigenvalues -- -10.21195 -10.20546 -10.20045 -10.20029 -10.19827 Alpha occ. eigenvalues -- -10.19739 -10.19682 -10.18540 -10.18486 -10.18331 Alpha occ. eigenvalues -- -10.18130 -1.05822 -0.92747 -0.86052 -0.83799 Alpha occ. eigenvalues -- -0.76834 -0.75189 -0.74737 -0.73937 -0.69544 Alpha occ. eigenvalues -- -0.64320 -0.61274 -0.60835 -0.59777 -0.55955 Alpha occ. eigenvalues -- -0.53296 -0.51986 -0.48649 -0.48172 -0.47075 Alpha occ. eigenvalues -- -0.46453 -0.44661 -0.44157 -0.43091 -0.42275 Alpha occ. eigenvalues -- -0.42146 -0.41345 -0.39261 -0.38023 -0.37195 Alpha occ. eigenvalues -- -0.36502 -0.36017 -0.34925 -0.33259 -0.32196 Alpha occ. eigenvalues -- -0.31186 -0.26499 -0.25867 -0.25099 -0.24433 Alpha occ. eigenvalues -- -0.19273 Alpha virt. eigenvalues -- -0.05003 -0.00972 0.00609 0.02107 0.05085 Alpha virt. eigenvalues -- 0.09038 0.09736 0.11052 0.12269 0.13992 Alpha virt. eigenvalues -- 0.15117 0.15190 0.15668 0.15821 0.16470 Alpha virt. eigenvalues -- 0.16765 0.17448 0.18094 0.18585 0.19523 Alpha virt. eigenvalues -- 0.20882 0.24456 0.24978 0.26134 0.29068 Alpha virt. eigenvalues -- 0.30262 0.30889 0.32479 0.34124 0.34369 Alpha virt. eigenvalues -- 0.35484 0.37354 0.42130 0.47993 0.50051 Alpha virt. eigenvalues -- 0.50243 0.51173 0.51616 0.53015 0.53220 Alpha virt. eigenvalues -- 0.53705 0.54464 0.54894 0.55724 0.55901 Alpha virt. eigenvalues -- 0.56539 0.58415 0.58637 0.59376 0.59700 Alpha virt. eigenvalues -- 0.60474 0.60601 0.60951 0.61909 0.62144 Alpha virt. eigenvalues -- 0.63047 0.63522 0.65031 0.65125 0.65601 Alpha virt. eigenvalues -- 0.67901 0.69615 0.70966 0.71959 0.74370 Alpha virt. eigenvalues -- 0.77162 0.78645 0.80441 0.82400 0.82991 Alpha virt. eigenvalues -- 0.83911 0.84334 0.84501 0.84880 0.85822 Alpha virt. eigenvalues -- 0.86185 0.86685 0.87348 0.88342 0.90234 Alpha virt. eigenvalues -- 0.90293 0.92025 0.93622 0.93830 0.94949 Alpha virt. eigenvalues -- 0.95743 0.97018 0.99762 1.00782 1.01480 Alpha virt. eigenvalues -- 1.02344 1.05325 1.05917 1.07952 1.09472 Alpha virt. eigenvalues -- 1.12629 1.14385 1.15591 1.16734 1.18632 Alpha virt. eigenvalues -- 1.20446 1.22453 1.22572 1.25267 1.26566 Alpha virt. eigenvalues -- 1.29851 1.30236 1.36518 1.38008 1.40787 Alpha virt. eigenvalues -- 1.41979 1.42199 1.44001 1.45019 1.45989 Alpha virt. eigenvalues -- 1.46428 1.47984 1.48759 1.50220 1.50676 Alpha virt. eigenvalues -- 1.51041 1.52749 1.54932 1.59656 1.62314 Alpha virt. eigenvalues -- 1.68856 1.74940 1.76943 1.80243 1.81281 Alpha virt. eigenvalues -- 1.82728 1.83558 1.86390 1.87701 1.88337 Alpha virt. eigenvalues -- 1.89612 1.91320 1.95873 1.96035 1.97049 Alpha virt. eigenvalues -- 1.98160 1.98758 2.01460 2.03490 2.05232 Alpha virt. eigenvalues -- 2.05953 2.06844 2.09973 2.10520 2.12349 Alpha virt. eigenvalues -- 2.13329 2.14218 2.14763 2.15633 2.17038 Alpha virt. eigenvalues -- 2.19663 2.22129 2.25171 2.25459 2.28705 Alpha virt. eigenvalues -- 2.30098 2.30949 2.32422 2.32499 2.34598 Alpha virt. eigenvalues -- 2.36053 2.40649 2.45961 2.50753 2.53685 Alpha virt. eigenvalues -- 2.56270 2.57096 2.58402 2.60473 2.64365 Alpha virt. eigenvalues -- 2.65615 2.66041 2.68585 2.70949 2.73657 Alpha virt. eigenvalues -- 2.74375 2.74774 2.76780 2.77249 2.83303 Alpha virt. eigenvalues -- 2.84661 2.90431 2.98942 3.02060 3.07822 Alpha virt. eigenvalues -- 3.16079 3.24859 3.41190 3.44121 4.05844 Alpha virt. eigenvalues -- 4.07615 4.09873 4.10460 4.10860 4.13337 Alpha virt. eigenvalues -- 4.15653 4.20956 4.25085 4.31371 4.34463 Alpha virt. eigenvalues -- 4.37584 4.41570 4.50162 4.70639 4.79225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891601 0.251657 -0.043639 -0.006741 0.000336 -0.000009 2 O 0.251657 8.202366 0.277355 -0.061495 0.003950 0.000147 3 C -0.043639 0.277355 4.522989 0.471743 -0.004274 -0.035418 4 C -0.006741 -0.061495 0.471743 5.119063 0.467175 -0.014401 5 C 0.000336 0.003950 -0.004274 0.467175 5.000529 0.522600 6 C -0.000009 0.000147 -0.035418 -0.014401 0.522600 4.670962 7 C -0.000117 0.003064 -0.018486 -0.041319 -0.052711 0.519029 8 C 0.004127 -0.053592 0.536230 -0.064343 -0.038713 -0.019960 9 H -0.000220 0.000046 -0.036958 0.007639 0.000053 0.004057 10 H 0.000003 -0.000053 0.004514 0.000035 0.007031 -0.042096 11 N -0.000000 0.000000 0.000259 0.005630 -0.064261 0.261025 12 C 0.000000 -0.000000 0.000017 -0.000020 -0.004566 -0.060320 13 C -0.000000 -0.000000 0.000006 -0.000051 0.000429 -0.013307 14 C -0.000000 0.000000 0.000062 -0.000273 -0.000595 0.000896 15 C 0.000000 0.000000 -0.000006 -0.000071 0.000142 0.000182 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000004 -0.000005 17 C 0.000000 0.000000 -0.000000 0.000000 0.000006 0.000003 18 C -0.000000 -0.000000 0.000000 0.000003 -0.000301 0.000221 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000005 0.000014 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 0.000002 -0.000008 0.000008 23 H -0.000000 -0.000002 0.000040 -0.000447 0.000266 0.006619 24 H -0.000000 0.000000 0.000000 0.000009 -0.000144 0.006419 25 H -0.000006 -0.000046 0.003178 -0.039640 0.352576 -0.039710 26 H 0.006027 -0.007763 -0.046083 0.351115 -0.035925 0.003284 27 H 0.386309 -0.033820 0.003242 0.000226 0.000002 -0.000000 28 H 0.361503 -0.036187 -0.004243 0.004922 -0.000217 0.000007 29 H 0.362053 -0.035913 -0.004249 0.004782 -0.000146 -0.000014 7 8 9 10 11 12 1 C -0.000117 0.004127 -0.000220 0.000003 -0.000000 0.000000 2 O 0.003064 -0.053592 0.000046 -0.000053 0.000000 -0.000000 3 C -0.018486 0.536230 -0.036958 0.004514 0.000259 0.000017 4 C -0.041319 -0.064343 0.007639 0.000035 0.005630 -0.000020 5 C -0.052711 -0.038713 0.000053 0.007031 -0.064261 -0.004566 6 C 0.519029 -0.019960 0.004057 -0.042096 0.261025 -0.060320 7 C 4.971836 0.514132 -0.040614 0.352786 -0.062676 0.001732 8 C 0.514132 4.990234 0.344845 -0.042512 0.004744 -0.000148 9 H -0.040614 0.344845 0.589773 -0.006558 -0.000083 0.000000 10 H 0.352786 -0.042512 -0.006558 0.593153 -0.003000 0.001199 11 N -0.062676 0.004744 -0.000083 -0.003000 6.831542 0.567683 12 C 0.001732 -0.000148 0.000000 0.001199 0.567683 4.932431 13 C 0.001109 0.000004 0.000000 0.000022 -0.047184 0.295302 14 C -0.002244 -0.000221 -0.000002 0.000010 -0.010402 -0.055753 15 C 0.000037 0.000001 -0.000000 0.000002 0.000108 0.005843 16 C 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000316 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000161 0.004598 18 C -0.000017 0.000000 0.000000 -0.000002 0.005312 -0.025174 19 H 0.000000 -0.000000 0.000000 -0.000000 0.000252 -0.007325 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000128 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000004 22 H -0.000004 -0.000001 -0.000000 -0.000000 0.000004 -0.000144 23 H 0.004197 0.000878 0.000005 0.000057 -0.000827 -0.009421 24 H -0.000337 0.000003 -0.000000 -0.000061 -0.053935 0.370659 25 H 0.006037 0.000472 0.000015 -0.000181 -0.007691 0.004050 26 H 0.000722 0.004526 -0.000173 0.000016 -0.000103 -0.000003 27 H 0.000004 -0.000112 -0.000030 -0.000000 -0.000000 -0.000000 28 H -0.000007 0.000063 0.000031 -0.000000 0.000000 -0.000000 29 H 0.000002 0.000023 0.000029 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000006 0.000062 -0.000006 -0.000000 -0.000000 0.000000 4 C -0.000051 -0.000273 -0.000071 0.000000 0.000000 0.000003 5 C 0.000429 -0.000595 0.000142 0.000004 0.000006 -0.000301 6 C -0.013307 0.000896 0.000182 -0.000005 0.000003 0.000221 7 C 0.001109 -0.002244 0.000037 0.000001 -0.000000 -0.000017 8 C 0.000004 -0.000221 0.000001 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000022 0.000010 0.000002 0.000000 0.000000 -0.000002 11 N -0.047184 -0.010402 0.000108 -0.000004 -0.000161 0.005312 12 C 0.295302 -0.055753 0.005843 0.000316 0.004598 -0.025174 13 C 4.822944 0.532650 -0.016888 -0.034644 -0.015978 0.493267 14 C 0.532650 4.992792 0.517715 -0.032944 -0.042044 -0.059554 15 C -0.016888 0.517715 4.877774 0.540518 -0.026885 -0.044314 16 C -0.034644 -0.032944 0.540518 4.854938 0.547370 -0.034790 17 C -0.015978 -0.042044 -0.026885 0.547370 4.868503 0.517914 18 C 0.493267 -0.059554 -0.044314 -0.034790 0.517914 5.007376 19 H -0.048977 0.005691 0.000358 0.004719 -0.043999 0.355921 20 H 0.003508 0.000628 0.004624 -0.042776 0.359446 -0.039498 21 H 0.000574 0.004819 -0.042655 0.359436 -0.042984 0.004811 22 H 0.003677 -0.038812 0.359255 -0.043437 0.004502 0.000870 23 H -0.038778 0.352966 -0.041431 0.004587 0.000344 0.005373 24 H -0.087742 0.004000 -0.000110 -0.000018 0.000174 -0.001711 25 H 0.001864 0.000239 -0.000047 0.000002 -0.000001 -0.000059 26 H -0.000001 0.000005 0.000001 -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 -0.000002 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000040 0.000000 4 C 0.000000 0.000000 0.000000 0.000002 -0.000447 0.000009 5 C -0.000005 -0.000000 0.000000 -0.000008 0.000266 -0.000144 6 C 0.000014 -0.000000 0.000000 0.000008 0.006619 0.006419 7 C 0.000000 -0.000000 0.000000 -0.000004 0.004197 -0.000337 8 C -0.000000 -0.000000 0.000000 -0.000001 0.000878 0.000003 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000057 -0.000061 11 N 0.000252 0.000001 -0.000000 0.000004 -0.000827 -0.053935 12 C -0.007325 -0.000128 0.000004 -0.000144 -0.009421 0.370659 13 C -0.048977 0.003508 0.000574 0.003677 -0.038778 -0.087742 14 C 0.005691 0.000628 0.004819 -0.038812 0.352966 0.004000 15 C 0.000358 0.004624 -0.042655 0.359255 -0.041431 -0.000110 16 C 0.004719 -0.042776 0.359436 -0.043437 0.004587 -0.000018 17 C -0.043999 0.359446 -0.042984 0.004502 0.000344 0.000174 18 C 0.355921 -0.039498 0.004811 0.000870 0.005373 -0.001711 19 H 0.594252 -0.005444 -0.000176 0.000017 -0.000165 0.008005 20 H -0.005444 0.589373 -0.005454 -0.000178 0.000015 -0.000002 21 H -0.000176 -0.005454 0.591357 -0.005430 -0.000161 -0.000000 22 H 0.000017 -0.000178 -0.005430 0.587842 -0.005444 0.000003 23 H -0.000165 0.000015 -0.000161 -0.005444 0.557717 -0.000067 24 H 0.008005 -0.000002 -0.000000 0.000003 -0.000067 0.614855 25 H -0.000001 -0.000000 0.000000 -0.000002 0.000034 -0.000178 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -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 25 26 27 28 29 1 C -0.000006 0.006027 0.386309 0.361503 0.362053 2 O -0.000046 -0.007763 -0.033820 -0.036187 -0.035913 3 C 0.003178 -0.046083 0.003242 -0.004243 -0.004249 4 C -0.039640 0.351115 0.000226 0.004922 0.004782 5 C 0.352576 -0.035925 0.000002 -0.000217 -0.000146 6 C -0.039710 0.003284 -0.000000 0.000007 -0.000014 7 C 0.006037 0.000722 0.000004 -0.000007 0.000002 8 C 0.000472 0.004526 -0.000112 0.000063 0.000023 9 H 0.000015 -0.000173 -0.000030 0.000031 0.000029 10 H -0.000181 0.000016 -0.000000 -0.000000 0.000000 11 N -0.007691 -0.000103 -0.000000 0.000000 -0.000000 12 C 0.004050 -0.000003 -0.000000 -0.000000 0.000000 13 C 0.001864 -0.000001 0.000000 0.000000 -0.000000 14 C 0.000239 0.000005 -0.000000 0.000000 -0.000000 15 C -0.000047 0.000001 0.000000 -0.000000 0.000000 16 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 17 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 18 C -0.000059 -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 -0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000034 0.000003 -0.000000 0.000000 -0.000000 24 H -0.000178 -0.000000 -0.000000 0.000000 0.000000 25 H 0.591197 -0.005686 -0.000000 -0.000000 0.000005 26 H -0.005686 0.595251 -0.000112 0.001756 0.001997 27 H -0.000000 -0.000112 0.540709 -0.032358 -0.031954 28 H -0.000000 0.001756 -0.032358 0.607300 -0.050892 29 H 0.000005 0.001997 -0.031954 -0.050892 0.603622 Mulliken charges: 1 1 C -0.212883 2 O -0.509713 3 C 0.373723 4 C -0.203543 5 C -0.153234 6 C 0.229769 7 C -0.156155 8 C -0.180681 9 H 0.138146 10 H 0.135637 11 N -0.426235 12 C -0.020831 13 C 0.148195 14 C -0.169626 15 C -0.134153 16 C -0.123273 17 C -0.130808 18 C -0.185648 19 H 0.136864 20 H 0.135887 21 H 0.135860 22 H 0.137280 23 H 0.163643 24 H 0.140179 25 H 0.133581 26 H 0.131146 27 H 0.167895 28 H 0.148322 29 H 0.150655 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253989 2 O -0.509713 3 C 0.373723 4 C -0.072397 5 C -0.019652 6 C 0.229769 7 C -0.020518 8 C -0.042535 11 N -0.426235 12 C 0.119348 13 C 0.148195 14 C -0.005983 15 C 0.003127 16 C 0.012587 17 C 0.005078 18 C -0.048784 APT charges: 1 1 C 0.558296 2 O -0.952707 3 C 0.603910 4 C -0.122371 5 C -0.054484 6 C 0.257150 7 C 0.038349 8 C -0.108353 9 H 0.032031 10 H 0.037208 11 N -0.656162 12 C 0.575039 13 C -0.132743 14 C -0.038544 15 C -0.045838 16 C -0.004439 17 C -0.028517 18 C 0.021132 19 H 0.029181 20 H 0.011751 21 H 0.017593 22 H 0.018640 23 H 0.050464 24 H -0.057214 25 H 0.029898 26 H 0.031876 27 H -0.019632 28 H -0.045358 29 H -0.046157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.447149 2 O -0.952707 3 C 0.603910 4 C -0.090496 5 C -0.024585 6 C 0.257150 7 C 0.075557 8 C -0.076322 11 N -0.656162 12 C 0.517825 13 C -0.132743 14 C 0.011920 15 C -0.027198 16 C 0.013155 17 C -0.016765 18 C 0.050313 Electronic spatial extent (au): = 4534.1319 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1444 Y= -2.7916 Z= -0.6773 Tot= 3.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6959 YY= -91.2767 ZZ= -90.7458 XY= -4.1344 XZ= -0.7252 YZ= 2.2553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8769 YY= -3.7039 ZZ= -3.1730 XY= -4.1344 XZ= -0.7252 YZ= 2.2553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2256 YYY= -33.9689 ZZZ= 0.1395 XYY= 4.0557 XXY= -32.0508 XXZ= -29.6643 XZZ= 14.5721 YZZ= 0.0637 YYZ= 8.0888 XYZ= 18.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4292.9116 YYYY= -1104.7539 ZZZZ= -382.6671 XXXY= -101.7899 XXXZ= 10.3438 YYYX= -25.2646 YYYZ= 1.0769 ZZZX= 12.8838 ZZZY= 9.2165 XXYY= -834.9640 XXZZ= -837.2171 YYZZ= -237.2596 XXYZ= 21.3923 YYXZ= -8.2142 ZZXY= -8.3280 N-N= 9.774075081408D+02 E-N=-3.512784469893D+03 KE= 6.648512823443D+02 Exact polarizability: 227.488 -4.820 147.174 21.389 0.891 102.163 Approx polarizability: 320.098 -9.214 253.210 50.604 0.678 175.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6693 -0.0005 -0.0002 0.0007 2.6719 5.2031 Low frequencies --- 26.5626 35.8484 50.0092 Diagonal vibrational polarizability: 23.6737612 25.4547467 10.4601953 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 -- 26.5555 35.8483 50.0081 Red. masses -- 3.9055 5.0414 3.4644 Frc consts -- 0.0016 0.0038 0.0051 IR Inten -- 0.2059 0.0133 1.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.02 -0.15 -0.08 0.02 0.13 0.15 -0.14 2 8 0.02 0.00 0.07 -0.16 -0.12 0.06 0.01 -0.02 -0.01 3 6 0.02 -0.01 0.03 -0.10 -0.04 0.01 -0.00 -0.04 0.01 4 6 0.11 0.05 -0.05 -0.02 0.10 -0.09 0.03 0.00 -0.03 5 6 0.10 0.04 -0.10 0.02 0.16 -0.12 0.02 -0.01 -0.02 6 6 0.01 -0.03 -0.06 -0.02 0.08 -0.06 -0.01 -0.05 0.01 7 6 -0.08 -0.09 0.03 -0.10 -0.05 0.04 -0.05 -0.11 0.06 8 6 -0.07 -0.08 0.07 -0.14 -0.11 0.07 -0.05 -0.11 0.06 9 1 -0.14 -0.12 0.13 -0.21 -0.21 0.14 -0.08 -0.15 0.09 10 1 -0.15 -0.14 0.07 -0.13 -0.11 0.10 -0.08 -0.15 0.10 11 7 0.01 -0.04 -0.10 -0.02 0.09 -0.06 0.01 -0.02 -0.02 12 6 0.01 -0.03 -0.08 -0.01 0.05 -0.02 0.01 -0.00 -0.05 13 6 -0.01 -0.01 -0.03 0.06 0.03 0.01 -0.01 0.01 -0.02 14 6 0.03 -0.07 -0.14 0.12 0.07 0.02 -0.07 0.08 0.13 15 6 -0.00 -0.04 -0.09 0.18 0.03 0.04 -0.08 0.10 0.18 16 6 -0.08 0.04 0.08 0.19 -0.04 0.04 -0.03 0.05 0.07 17 6 -0.12 0.09 0.19 0.13 -0.09 0.03 0.03 -0.03 -0.08 18 6 -0.09 0.06 0.13 0.06 -0.05 0.01 0.04 -0.04 -0.13 19 1 -0.12 0.10 0.22 0.02 -0.08 0.00 0.08 -0.09 -0.24 20 1 -0.18 0.16 0.32 0.14 -0.15 0.04 0.07 -0.07 -0.17 21 1 -0.11 0.06 0.12 0.24 -0.07 0.05 -0.05 0.06 0.11 22 1 0.03 -0.08 -0.18 0.23 0.07 0.04 -0.14 0.15 0.30 23 1 0.09 -0.13 -0.26 0.11 0.13 0.01 -0.11 0.13 0.21 24 1 0.01 -0.03 -0.09 -0.04 0.02 -0.02 0.03 0.00 -0.09 25 1 0.17 0.08 -0.16 0.08 0.26 -0.19 0.05 0.04 -0.05 26 1 0.18 0.10 -0.08 0.02 0.16 -0.14 0.06 0.05 -0.06 27 1 0.11 0.09 0.07 -0.21 -0.18 0.08 0.16 0.19 -0.17 28 1 0.15 0.07 -0.10 -0.20 -0.02 -0.10 0.21 0.09 -0.28 29 1 0.19 0.17 0.07 -0.02 -0.02 0.07 0.13 0.31 -0.07 4 5 6 A A A Frequencies -- 93.6064 130.4050 152.0903 Red. masses -- 3.6197 4.8568 4.4585 Frc consts -- 0.0187 0.0487 0.0608 IR Inten -- 2.5849 1.3048 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.11 0.10 -0.02 0.12 -0.05 -0.03 -0.01 2 8 -0.10 -0.11 0.10 0.07 0.08 -0.01 0.12 0.17 -0.15 3 6 -0.08 -0.09 0.07 0.02 -0.01 -0.04 -0.01 -0.01 0.02 4 6 -0.12 -0.15 0.11 0.05 -0.04 -0.06 -0.07 -0.08 0.08 5 6 -0.08 -0.10 0.06 0.02 -0.09 -0.09 -0.08 -0.10 0.11 6 6 -0.01 0.01 -0.02 -0.03 -0.09 -0.10 -0.06 -0.07 0.09 7 6 0.02 0.06 -0.07 -0.08 -0.09 -0.06 -0.09 -0.12 0.12 8 6 -0.02 0.02 -0.02 -0.06 -0.04 -0.03 -0.06 -0.09 0.09 9 1 0.02 0.07 -0.05 -0.10 -0.03 -0.01 -0.05 -0.09 0.08 10 1 0.07 0.14 -0.14 -0.13 -0.11 -0.06 -0.10 -0.16 0.16 11 7 0.01 0.03 -0.05 -0.01 -0.05 -0.10 0.01 -0.00 -0.01 12 6 0.00 0.04 -0.01 -0.05 0.08 0.14 -0.01 0.05 -0.13 13 6 0.01 0.04 0.02 -0.09 0.12 0.22 -0.01 0.06 -0.10 14 6 0.05 0.03 -0.04 -0.07 0.10 0.17 0.06 0.10 -0.10 15 6 0.09 -0.00 -0.08 0.02 0.02 -0.03 0.13 0.08 -0.05 16 6 0.08 -0.01 -0.05 0.09 -0.04 -0.18 0.10 0.03 0.03 17 6 0.03 0.01 0.03 0.04 0.00 -0.07 0.02 -0.00 0.06 18 6 -0.00 0.04 0.06 -0.06 0.09 0.14 -0.03 0.02 -0.02 19 1 -0.04 0.05 0.11 -0.08 0.11 0.19 -0.09 -0.01 -0.01 20 1 0.02 0.01 0.06 0.08 -0.04 -0.16 -0.01 -0.05 0.14 21 1 0.12 -0.04 -0.09 0.18 -0.13 -0.37 0.15 0.01 0.07 22 1 0.13 -0.02 -0.13 0.05 -0.01 -0.09 0.20 0.10 -0.07 23 1 0.06 0.03 -0.05 -0.10 0.14 0.25 0.07 0.15 -0.15 24 1 0.00 0.04 -0.01 -0.01 0.12 0.19 0.03 0.05 -0.23 25 1 -0.11 -0.16 0.10 0.05 -0.11 -0.11 -0.10 -0.12 0.13 26 1 -0.17 -0.24 0.18 0.10 -0.04 -0.06 -0.08 -0.08 0.08 27 1 0.18 0.27 -0.18 0.10 0.03 0.19 0.06 0.11 -0.16 28 1 0.27 0.02 -0.29 0.11 -0.04 0.21 -0.02 -0.08 0.36 29 1 0.02 0.41 -0.01 0.11 -0.15 0.07 -0.32 -0.26 -0.15 7 8 9 A A A Frequencies -- 210.8947 229.7748 258.0052 Red. masses -- 3.5706 3.6311 1.2631 Frc consts -- 0.0936 0.1130 0.0495 IR Inten -- 1.3514 3.3367 0.2937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.01 0.21 -0.02 0.17 -0.00 0.02 0.01 2 8 -0.01 0.11 -0.05 -0.03 0.03 -0.00 0.00 0.05 -0.02 3 6 -0.08 -0.00 0.02 -0.06 -0.05 -0.10 -0.01 0.02 -0.02 4 6 -0.07 -0.05 0.03 -0.08 -0.03 -0.09 -0.03 -0.02 0.00 5 6 -0.03 -0.00 -0.03 -0.08 0.01 -0.05 -0.05 -0.06 0.03 6 6 0.01 0.04 -0.07 -0.04 0.00 -0.02 -0.02 -0.03 0.01 7 6 -0.07 -0.00 -0.00 -0.01 -0.03 -0.04 -0.03 -0.02 0.01 8 6 -0.10 -0.04 0.05 -0.04 -0.06 -0.08 -0.02 0.00 -0.00 9 1 -0.12 -0.06 0.07 -0.01 -0.09 -0.10 -0.01 0.01 -0.01 10 1 -0.10 -0.01 -0.01 0.02 -0.04 -0.03 -0.03 -0.01 -0.00 11 7 0.04 0.06 -0.11 -0.03 0.05 0.17 0.01 0.00 -0.01 12 6 0.08 -0.04 0.03 -0.03 0.05 0.14 0.01 -0.00 -0.00 13 6 0.16 -0.07 0.08 0.03 -0.01 -0.08 0.04 -0.01 0.01 14 6 0.07 -0.15 0.07 0.05 -0.01 -0.10 0.03 -0.02 0.00 15 6 -0.07 -0.09 0.02 0.03 0.02 -0.00 0.00 -0.01 -0.00 16 6 -0.07 0.04 -0.01 -0.01 0.05 0.09 -0.00 0.02 0.00 17 6 0.05 0.09 -0.04 0.02 0.01 0.00 0.02 0.03 -0.00 18 6 0.17 0.03 0.03 0.04 -0.02 -0.09 0.04 0.01 -0.00 19 1 0.27 0.08 0.03 0.05 -0.03 -0.11 0.06 0.02 -0.00 20 1 0.06 0.20 -0.09 0.00 0.01 0.03 0.02 0.05 -0.00 21 1 -0.17 0.09 -0.04 -0.06 0.10 0.21 -0.02 0.03 0.01 22 1 -0.17 -0.15 0.02 0.02 0.04 0.03 -0.01 -0.02 -0.00 23 1 0.08 -0.26 0.09 0.07 -0.01 -0.13 0.03 -0.04 0.01 24 1 -0.00 -0.11 0.06 -0.05 0.08 0.35 0.00 -0.02 -0.01 25 1 -0.02 0.01 -0.04 -0.11 0.03 -0.03 -0.06 -0.07 0.04 26 1 -0.07 -0.08 0.06 -0.10 -0.04 -0.10 -0.00 0.01 -0.01 27 1 0.11 0.27 -0.18 0.25 0.20 0.30 -0.29 -0.38 0.33 28 1 0.07 -0.10 0.32 0.36 -0.16 0.22 -0.28 0.30 -0.38 29 1 -0.39 -0.08 -0.09 0.22 -0.14 0.12 0.53 0.10 0.11 10 11 12 A A A Frequencies -- 300.9779 351.0642 405.1035 Red. masses -- 3.2979 5.1613 5.0115 Frc consts -- 0.1760 0.3748 0.4846 IR Inten -- 2.4770 1.8687 2.6757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.07 -0.06 0.06 -0.05 -0.05 -0.12 0.15 0.07 2 8 0.03 0.02 0.06 0.15 0.06 -0.10 -0.07 0.15 0.03 3 6 0.04 0.03 0.07 -0.02 -0.13 0.13 -0.13 -0.05 -0.02 4 6 0.10 -0.03 0.03 -0.05 -0.10 0.14 0.00 -0.01 -0.14 5 6 0.06 -0.11 -0.08 0.08 0.09 -0.02 -0.02 -0.06 -0.05 6 6 -0.01 -0.11 -0.11 0.10 0.21 -0.14 0.13 -0.04 -0.02 7 6 -0.05 -0.03 -0.09 0.08 0.11 -0.08 0.16 0.09 -0.09 8 6 -0.03 0.05 0.03 -0.08 -0.15 0.13 -0.07 -0.15 0.07 9 1 -0.08 0.12 0.06 -0.16 -0.18 0.21 -0.03 -0.30 0.07 10 1 -0.15 0.00 -0.16 0.14 0.13 -0.10 0.20 0.21 -0.20 11 7 0.00 -0.07 0.07 -0.01 0.14 -0.05 0.13 -0.09 0.17 12 6 -0.03 0.04 0.20 -0.01 0.08 0.09 0.13 -0.07 -0.06 13 6 -0.01 0.01 -0.03 -0.07 0.02 -0.01 0.01 -0.03 -0.12 14 6 0.04 0.01 -0.09 -0.07 -0.00 -0.05 -0.07 0.05 0.05 15 6 0.04 0.03 -0.01 -0.04 -0.02 0.00 -0.02 0.03 0.04 16 6 -0.00 0.06 0.08 -0.05 -0.08 0.04 0.05 -0.06 -0.09 17 6 0.02 0.00 -0.02 -0.04 -0.11 -0.01 -0.04 0.00 0.08 18 6 0.02 -0.01 -0.09 -0.08 -0.06 -0.01 -0.06 0.01 0.03 19 1 0.02 -0.02 -0.11 -0.14 -0.10 -0.02 -0.11 0.02 0.09 20 1 0.02 -0.02 -0.01 -0.03 -0.13 -0.03 -0.08 0.02 0.17 21 1 -0.04 0.10 0.20 -0.03 -0.08 0.08 0.12 -0.12 -0.21 22 1 0.05 0.05 0.00 0.00 0.02 0.02 -0.02 0.07 0.09 23 1 0.05 0.03 -0.13 -0.06 0.00 -0.08 -0.11 0.12 0.14 24 1 -0.02 0.14 0.51 -0.05 0.10 0.28 0.19 -0.01 -0.03 25 1 0.11 -0.20 -0.10 0.12 0.07 -0.05 -0.11 -0.03 0.02 26 1 0.17 -0.04 0.07 -0.08 -0.13 0.16 0.10 0.08 -0.20 27 1 -0.14 -0.04 -0.24 -0.10 -0.28 0.11 -0.13 0.11 0.05 28 1 -0.24 0.13 -0.03 -0.12 0.13 -0.15 -0.16 0.18 0.09 29 1 -0.28 0.14 -0.05 0.31 -0.09 -0.03 -0.13 0.13 0.06 13 14 15 A A A Frequencies -- 415.3592 428.2765 458.5593 Red. masses -- 2.9938 3.4423 4.5898 Frc consts -- 0.3043 0.3720 0.5686 IR Inten -- 0.0673 0.7282 1.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.05 -0.07 -0.03 0.06 -0.08 -0.06 2 8 -0.01 0.01 0.00 0.02 -0.06 -0.02 0.09 -0.04 -0.04 3 6 -0.01 0.00 -0.01 0.04 0.02 0.01 0.02 -0.05 0.11 4 6 -0.02 -0.03 0.01 0.12 0.19 -0.08 0.00 0.00 0.10 5 6 0.01 0.01 -0.02 -0.11 -0.15 0.15 0.03 0.04 -0.07 6 6 0.01 -0.01 0.01 -0.06 0.01 0.01 -0.10 0.01 -0.06 7 6 -0.01 -0.02 0.02 0.05 0.14 -0.11 -0.07 0.02 -0.10 8 6 0.02 0.01 -0.02 -0.11 -0.10 0.11 -0.05 0.04 0.02 9 1 0.04 0.02 -0.04 -0.23 -0.19 0.24 -0.10 0.20 0.03 10 1 -0.02 -0.04 0.03 0.15 0.26 -0.21 -0.09 0.06 -0.14 11 7 0.01 -0.01 0.02 -0.06 0.01 -0.04 -0.15 -0.02 0.16 12 6 0.01 -0.02 -0.02 -0.05 0.00 -0.00 -0.09 -0.13 -0.06 13 6 0.00 -0.01 -0.03 0.01 0.00 0.03 0.10 -0.14 -0.16 14 6 0.08 -0.07 -0.17 0.05 -0.03 -0.03 0.06 0.02 0.09 15 6 -0.08 0.09 0.18 0.00 0.01 0.01 0.01 0.06 0.09 16 6 0.02 -0.00 -0.02 -0.00 0.03 0.02 0.11 0.05 -0.17 17 6 0.08 -0.07 -0.16 0.03 0.01 -0.05 -0.04 0.13 0.07 18 6 -0.09 0.08 0.18 0.02 0.02 0.02 0.02 0.06 0.02 19 1 -0.19 0.17 0.41 0.03 0.04 0.04 0.04 0.18 0.19 20 1 0.16 -0.15 -0.34 0.05 -0.01 -0.10 -0.11 0.19 0.25 21 1 0.03 -0.02 -0.05 -0.03 0.05 0.04 0.15 0.00 -0.30 22 1 -0.16 0.18 0.38 -0.02 0.00 0.02 -0.13 0.07 0.22 23 1 0.17 -0.15 -0.38 0.07 -0.06 -0.08 -0.02 0.13 0.25 24 1 0.01 -0.01 0.00 -0.07 -0.02 -0.03 -0.17 -0.17 0.06 25 1 0.01 0.04 -0.02 -0.20 -0.34 0.26 0.15 0.02 -0.16 26 1 -0.03 -0.04 0.02 0.21 0.33 -0.19 0.05 0.02 0.10 27 1 -0.02 0.00 0.01 0.10 0.03 -0.05 0.04 -0.10 -0.03 28 1 -0.02 0.02 -0.00 0.11 -0.12 0.02 0.04 -0.06 -0.05 29 1 -0.00 0.02 0.01 -0.01 -0.09 -0.04 0.09 -0.09 -0.06 16 17 18 A A A Frequencies -- 481.4749 523.0150 542.6101 Red. masses -- 4.7861 4.4312 2.9021 Frc consts -- 0.6537 0.7142 0.5034 IR Inten -- 1.0336 6.3565 12.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.10 0.11 0.04 -0.02 0.02 0.01 2 8 0.01 -0.06 0.06 0.18 0.04 0.20 -0.02 -0.02 0.03 3 6 0.13 0.13 -0.08 0.09 -0.15 -0.07 0.09 0.13 -0.14 4 6 0.05 0.04 -0.01 0.02 -0.06 -0.08 -0.02 -0.05 -0.01 5 6 -0.08 -0.12 0.04 -0.00 0.04 0.06 0.01 -0.00 0.06 6 6 -0.01 0.04 -0.08 -0.09 0.06 0.04 0.12 0.16 -0.08 7 6 -0.09 -0.11 0.01 0.06 -0.07 -0.06 0.02 0.01 0.06 8 6 0.01 0.03 -0.02 0.01 -0.15 -0.17 -0.01 -0.05 0.00 9 1 -0.12 -0.04 0.10 0.04 -0.15 -0.19 -0.17 -0.37 0.20 10 1 -0.20 -0.23 0.10 0.26 -0.09 0.03 -0.12 -0.26 0.30 11 7 0.08 0.24 0.02 -0.13 0.12 0.03 -0.05 -0.07 -0.05 12 6 0.09 0.16 0.00 -0.10 0.02 -0.07 -0.03 -0.12 0.07 13 6 0.11 0.01 -0.18 0.01 -0.00 0.04 -0.05 -0.08 -0.01 14 6 -0.09 -0.01 -0.01 0.03 -0.02 0.02 0.04 0.01 0.02 15 6 -0.11 -0.01 0.06 0.00 -0.01 -0.01 0.05 0.03 0.02 16 6 -0.02 -0.18 -0.08 -0.01 0.02 0.00 0.06 0.09 -0.03 17 6 -0.02 -0.05 0.11 0.01 0.01 -0.02 -0.04 0.04 -0.02 18 6 0.01 -0.05 0.05 0.03 -0.01 0.02 -0.05 0.02 -0.04 19 1 -0.13 -0.06 0.16 0.06 0.00 0.01 0.00 0.07 -0.01 20 1 -0.08 0.07 0.22 0.02 0.03 -0.05 -0.06 -0.03 0.04 21 1 0.02 -0.22 -0.18 -0.02 0.03 0.01 0.07 0.08 -0.02 22 1 -0.10 0.10 0.21 -0.02 -0.04 -0.04 -0.01 0.00 0.03 23 1 -0.15 -0.03 0.15 0.05 -0.05 0.01 0.03 0.12 0.01 24 1 0.02 0.16 0.24 -0.16 -0.07 -0.22 -0.05 -0.12 0.16 25 1 -0.13 -0.32 0.13 0.02 0.05 0.03 -0.20 -0.23 0.27 26 1 -0.03 -0.08 0.09 -0.14 0.03 -0.21 -0.26 -0.32 0.19 27 1 0.02 -0.01 -0.08 -0.09 -0.14 -0.27 -0.02 0.00 0.00 28 1 0.01 -0.03 -0.01 -0.29 0.27 0.08 -0.01 0.01 -0.02 29 1 -0.07 0.05 0.01 -0.29 0.26 0.08 -0.02 0.05 0.03 19 20 21 A A A Frequencies -- 593.2707 631.8971 654.1440 Red. masses -- 3.5777 6.3643 6.7202 Frc consts -- 0.7419 1.4972 1.6942 IR Inten -- 8.6933 0.4848 1.5267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.06 0.06 2 8 0.00 -0.02 0.01 -0.03 0.01 -0.02 -0.00 0.02 0.02 3 6 0.07 0.11 -0.01 -0.01 0.01 0.00 0.00 0.01 0.10 4 6 -0.04 0.02 0.07 0.01 -0.01 -0.00 -0.16 0.24 0.10 5 6 -0.05 -0.01 -0.12 0.02 -0.02 -0.00 -0.27 0.03 -0.13 6 6 0.02 0.03 -0.11 0.02 -0.01 0.00 -0.02 -0.04 -0.07 7 6 -0.00 -0.06 -0.11 0.02 -0.00 0.01 0.21 -0.27 -0.10 8 6 -0.00 0.00 0.06 0.02 0.00 0.02 0.31 -0.07 0.16 9 1 -0.19 -0.08 0.23 0.04 -0.01 0.00 0.34 0.04 0.11 10 1 -0.19 -0.17 -0.05 0.01 0.00 0.01 0.21 -0.22 -0.15 11 7 0.01 0.03 0.25 0.00 -0.01 -0.01 -0.01 0.04 -0.15 12 6 0.04 -0.02 -0.19 -0.02 0.02 0.01 -0.02 -0.04 0.07 13 6 -0.03 0.06 0.11 0.12 -0.03 0.06 -0.04 -0.06 -0.00 14 6 -0.01 0.01 0.05 0.27 0.13 0.06 0.03 -0.03 -0.01 15 6 0.02 -0.03 -0.07 -0.08 0.31 -0.16 0.03 -0.00 0.04 16 6 -0.06 0.02 0.09 -0.12 0.03 -0.08 0.05 0.05 -0.03 17 6 0.04 -0.03 -0.07 -0.30 -0.14 -0.07 -0.06 0.02 -0.01 18 6 0.00 0.01 0.07 0.07 -0.28 0.14 -0.05 0.00 -0.05 19 1 0.06 -0.06 -0.08 0.17 -0.19 0.19 -0.03 0.05 -0.01 20 1 0.13 -0.08 -0.28 -0.31 0.06 -0.11 -0.09 -0.04 0.09 21 1 -0.05 0.02 0.07 0.20 -0.11 0.16 0.05 0.05 -0.00 22 1 0.11 -0.12 -0.28 -0.21 0.23 -0.15 -0.05 -0.01 0.10 23 1 0.07 -0.09 -0.10 0.25 -0.04 0.16 0.01 0.07 0.01 24 1 0.08 -0.06 -0.46 -0.03 0.02 0.05 -0.06 -0.07 0.11 25 1 -0.09 -0.21 -0.06 0.01 -0.02 0.00 -0.19 0.01 -0.18 26 1 -0.08 -0.18 0.24 0.04 -0.01 0.01 -0.03 0.28 0.10 27 1 0.01 -0.01 0.00 -0.01 0.03 0.04 -0.01 0.05 0.04 28 1 0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.03 0.06 0.06 29 1 0.02 -0.00 0.00 0.02 -0.01 -0.00 -0.03 0.06 0.05 22 23 24 A A A Frequencies -- 690.5709 708.5599 717.2364 Red. masses -- 4.8311 1.8898 4.9307 Frc consts -- 1.3574 0.5590 1.4945 IR Inten -- 3.8624 24.9801 29.8304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.01 0.01 0.05 -0.07 -0.04 2 8 -0.05 0.00 -0.02 -0.03 0.01 -0.02 0.20 -0.05 0.14 3 6 0.08 0.13 -0.09 0.00 0.02 -0.01 0.07 0.04 -0.05 4 6 -0.05 -0.06 0.06 0.01 -0.01 0.01 -0.19 0.10 0.03 5 6 0.07 0.09 -0.07 0.02 0.00 -0.00 -0.17 0.14 -0.06 6 6 -0.06 -0.10 0.07 -0.01 -0.01 0.01 -0.04 -0.06 0.06 7 6 0.14 0.05 -0.06 0.03 -0.00 -0.00 -0.07 0.10 -0.03 8 6 0.03 -0.09 0.10 0.02 -0.02 0.02 -0.14 0.00 -0.04 9 1 -0.08 -0.33 0.24 0.03 -0.05 0.02 -0.24 0.02 0.05 10 1 0.12 -0.00 -0.00 0.04 -0.00 0.00 -0.09 0.15 -0.09 11 7 -0.11 -0.16 -0.03 -0.03 -0.01 -0.02 0.14 -0.18 -0.04 12 6 -0.17 0.14 -0.02 -0.04 0.01 -0.00 0.14 -0.06 0.07 13 6 0.05 0.11 0.02 0.05 -0.03 -0.10 0.02 0.02 -0.02 14 6 -0.01 -0.01 -0.11 -0.04 0.03 0.06 -0.02 0.05 -0.03 15 6 -0.10 0.04 0.04 0.04 -0.05 -0.12 -0.01 0.05 -0.06 16 6 -0.03 -0.14 -0.06 -0.04 0.01 0.06 -0.02 -0.04 0.01 17 6 0.11 0.05 0.13 0.08 -0.05 -0.11 0.01 -0.03 -0.01 18 6 0.17 -0.03 -0.01 -0.00 0.03 0.08 0.01 -0.01 0.02 19 1 0.11 -0.08 -0.04 -0.18 0.18 0.45 -0.06 0.01 0.11 20 1 0.07 0.25 0.15 -0.05 0.11 0.17 -0.03 0.05 0.08 21 1 -0.07 -0.12 -0.13 -0.25 0.19 0.47 -0.04 -0.00 0.16 22 1 -0.06 0.15 0.15 -0.07 0.08 0.16 -0.01 0.13 0.06 23 1 -0.01 -0.14 -0.05 -0.21 0.18 0.41 -0.08 0.06 0.09 24 1 -0.11 0.17 -0.12 -0.06 0.01 0.04 0.24 0.03 0.07 25 1 0.04 0.03 -0.03 0.03 -0.00 -0.00 -0.21 0.29 -0.06 26 1 -0.19 -0.30 0.25 0.00 -0.04 0.03 -0.37 0.06 0.00 27 1 -0.02 0.05 0.07 -0.01 0.03 0.03 0.06 -0.24 -0.26 28 1 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.08 0.05 -0.02 29 1 0.02 0.02 0.02 0.01 -0.00 0.00 -0.08 0.05 -0.00 25 26 27 A A A Frequencies -- 742.0706 773.0661 817.1400 Red. masses -- 4.5927 1.7591 1.3659 Frc consts -- 1.4901 0.6194 0.5374 IR Inten -- 5.7588 31.8965 8.3366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 2 8 -0.05 -0.02 -0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.00 3 6 0.12 0.17 -0.13 -0.01 -0.01 0.01 0.03 0.03 -0.02 4 6 -0.02 -0.12 0.07 0.01 -0.00 -0.02 -0.04 -0.06 0.07 5 6 0.08 0.04 -0.02 -0.00 -0.01 -0.02 -0.03 -0.06 0.06 6 6 -0.14 -0.19 0.15 0.02 0.01 -0.01 0.01 0.03 -0.02 7 6 0.04 0.04 -0.08 -0.02 0.01 0.00 0.02 0.01 -0.04 8 6 -0.07 -0.09 0.07 -0.01 0.02 -0.01 0.02 0.02 -0.04 9 1 -0.09 -0.09 0.08 -0.03 0.02 0.00 -0.17 -0.22 0.17 10 1 0.23 0.32 -0.31 -0.05 -0.01 0.00 -0.12 -0.21 0.16 11 7 0.06 0.19 -0.03 0.02 0.02 0.04 -0.00 -0.00 0.01 12 6 0.08 0.01 0.02 0.01 0.03 -0.02 0.01 -0.04 0.01 13 6 -0.03 -0.08 -0.00 -0.07 0.04 0.14 -0.01 0.01 0.02 14 6 0.05 -0.05 0.06 0.05 -0.06 -0.05 -0.01 0.01 -0.02 15 6 0.07 -0.06 0.05 0.02 -0.03 0.03 -0.01 0.02 -0.01 16 6 0.05 0.10 -0.00 0.06 -0.01 -0.10 -0.00 -0.02 -0.01 17 6 -0.13 -0.01 -0.06 -0.04 -0.01 -0.02 0.02 0.00 0.01 18 6 -0.12 0.00 -0.04 -0.00 -0.03 -0.09 0.01 0.00 -0.00 19 1 -0.05 0.04 -0.05 -0.07 0.06 0.11 0.01 -0.00 0.00 20 1 -0.11 -0.20 -0.05 -0.25 0.14 0.47 0.00 0.04 0.04 21 1 0.10 0.07 -0.04 -0.17 0.20 0.40 -0.02 0.00 0.05 22 1 -0.02 -0.16 -0.02 -0.23 0.13 0.45 0.01 0.06 0.02 23 1 0.07 0.02 -0.01 -0.02 0.03 0.10 -0.01 0.01 -0.02 24 1 0.02 -0.05 0.01 0.06 0.00 -0.29 0.00 -0.05 0.00 25 1 0.31 0.32 -0.27 -0.03 -0.05 0.01 0.29 0.37 -0.28 26 1 -0.01 -0.11 0.07 0.01 -0.03 0.01 0.33 0.48 -0.34 27 1 -0.00 0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 28 1 0.02 -0.02 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 29 1 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 28 29 30 A A A Frequencies -- 831.4264 845.9774 862.5809 Red. masses -- 4.0100 2.0912 1.2500 Frc consts -- 1.6332 0.8818 0.5480 IR Inten -- 4.0711 21.5604 0.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 0.01 -0.02 -0.01 -0.00 0.00 0.00 2 8 0.10 -0.01 0.07 0.02 -0.02 0.04 -0.00 -0.00 0.00 3 6 -0.06 0.00 0.01 0.04 0.09 -0.06 0.00 0.00 -0.00 4 6 -0.05 -0.11 -0.14 -0.03 -0.09 -0.05 0.00 -0.00 0.00 5 6 -0.10 -0.07 -0.15 -0.04 -0.06 -0.05 -0.00 0.00 -0.00 6 6 0.06 -0.04 0.01 0.06 0.06 -0.05 -0.00 0.00 -0.00 7 6 0.04 0.15 0.13 -0.03 -0.02 0.12 -0.00 -0.00 0.00 8 6 0.08 0.12 0.11 -0.02 -0.04 0.13 -0.00 -0.00 0.00 9 1 -0.03 -0.31 0.29 0.40 0.40 -0.30 0.01 0.02 -0.01 10 1 -0.28 -0.07 0.28 0.24 0.45 -0.29 0.01 0.01 -0.01 11 7 -0.03 -0.01 -0.00 -0.05 0.03 0.01 -0.00 -0.00 -0.00 12 6 -0.10 0.19 -0.06 -0.03 -0.07 -0.00 0.00 -0.00 0.01 13 6 0.02 -0.02 -0.06 -0.02 0.00 0.03 0.00 -0.00 -0.00 14 6 0.06 -0.06 0.07 -0.02 0.02 -0.03 -0.03 0.03 0.06 15 6 0.04 -0.09 0.06 -0.02 0.04 -0.03 -0.03 0.03 0.06 16 6 0.01 0.07 0.01 -0.01 -0.03 -0.01 -0.00 0.00 0.01 17 6 -0.07 -0.00 -0.03 0.05 0.01 0.02 0.03 -0.02 -0.06 18 6 -0.03 -0.01 0.00 0.03 0.00 0.01 0.03 -0.03 -0.07 19 1 -0.03 0.03 0.06 0.03 -0.02 -0.03 -0.19 0.18 0.44 20 1 -0.04 -0.10 -0.08 0.04 0.07 0.02 -0.18 0.17 0.41 21 1 0.04 0.02 -0.15 -0.04 -0.00 0.05 0.02 -0.02 -0.03 22 1 -0.03 -0.23 -0.06 0.01 0.10 0.02 0.21 -0.18 -0.43 23 1 0.06 -0.06 0.06 -0.03 0.03 -0.03 0.18 -0.17 -0.40 24 1 -0.08 0.24 0.04 -0.08 -0.11 0.01 0.00 -0.01 -0.03 25 1 -0.16 0.13 -0.15 0.01 0.12 -0.14 -0.00 -0.01 0.00 26 1 0.18 0.05 -0.23 0.17 0.10 -0.18 0.00 -0.00 0.00 27 1 0.04 -0.14 -0.16 0.02 -0.04 -0.06 -0.00 0.00 0.00 28 1 -0.04 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 872.5342 928.3189 931.5878 Red. masses -- 3.3848 1.3087 1.3184 Frc consts -- 1.5183 0.6645 0.6741 IR Inten -- 47.4518 3.2332 1.1836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.06 0.04 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 4 6 -0.04 0.04 0.12 0.04 0.06 -0.05 -0.03 -0.03 0.03 5 6 0.01 0.03 0.09 -0.05 -0.07 0.06 0.03 0.05 -0.03 6 6 0.07 0.10 -0.08 0.01 0.02 -0.01 -0.02 -0.02 0.01 7 6 -0.04 -0.08 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.08 -0.09 -0.04 0.00 -0.00 0.00 0.01 0.00 -0.00 9 1 0.16 0.35 -0.34 0.01 -0.02 0.00 -0.01 -0.03 0.02 10 1 0.18 0.12 -0.16 0.02 0.01 0.00 0.00 0.00 0.00 11 7 0.04 -0.18 0.03 -0.00 -0.02 0.01 -0.00 0.00 -0.01 12 6 -0.05 0.20 -0.09 -0.01 0.01 -0.05 0.01 -0.01 -0.04 13 6 0.02 0.03 -0.04 -0.00 0.00 -0.00 0.01 -0.01 -0.02 14 6 0.07 -0.06 0.06 -0.01 0.01 0.03 -0.02 0.02 0.06 15 6 0.04 -0.11 0.07 -0.00 -0.00 0.01 -0.00 0.00 0.01 16 6 0.00 0.05 -0.00 0.02 -0.01 -0.04 0.03 -0.03 -0.07 17 6 -0.08 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.00 -0.02 18 6 -0.02 -0.02 -0.00 -0.01 0.01 0.04 -0.03 0.03 0.07 19 1 -0.03 0.02 0.06 0.10 -0.09 -0.20 0.18 -0.16 -0.39 20 1 -0.07 -0.08 -0.04 -0.03 0.04 0.07 -0.05 0.05 0.11 21 1 0.00 0.03 -0.11 -0.11 0.10 0.21 -0.19 0.18 0.41 22 1 -0.08 -0.22 0.01 -0.00 -0.02 -0.02 0.01 -0.02 -0.04 23 1 0.06 -0.07 0.11 0.09 -0.09 -0.17 0.16 -0.15 -0.33 24 1 0.09 0.40 0.13 -0.03 0.08 0.27 -0.04 0.06 0.33 25 1 0.09 0.07 0.03 0.32 0.46 -0.34 -0.20 -0.26 0.22 26 1 0.08 0.35 -0.14 -0.27 -0.37 0.28 0.13 0.21 -0.16 27 1 -0.00 0.06 0.04 -0.01 -0.01 0.01 0.01 0.00 -0.01 28 1 0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 29 1 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 954.9418 976.0566 980.9802 Red. masses -- 1.2947 1.3531 1.5257 Frc consts -- 0.6956 0.7595 0.8651 IR Inten -- 0.3080 0.8515 4.7242 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 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 6 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 6 -0.06 -0.08 0.06 -0.00 0.00 -0.00 0.01 0.02 -0.01 8 6 0.05 0.07 -0.06 -0.00 -0.00 -0.00 0.01 -0.00 0.01 9 1 -0.31 -0.45 0.35 0.00 0.00 -0.00 0.04 0.02 -0.02 10 1 0.34 0.49 -0.42 -0.01 -0.01 0.00 -0.06 -0.07 0.06 11 7 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 12 6 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.02 -0.05 -0.15 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.02 0.08 14 6 0.01 -0.00 -0.00 0.04 -0.03 -0.08 0.02 -0.01 -0.02 15 6 -0.00 -0.00 0.00 -0.03 0.03 0.07 0.01 -0.00 -0.03 16 6 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 0.02 0.05 17 6 0.00 0.00 -0.00 0.04 -0.03 -0.08 0.03 -0.00 -0.02 18 6 0.01 -0.00 -0.01 -0.03 0.03 0.07 0.02 -0.01 -0.04 19 1 -0.01 0.01 0.03 0.17 -0.17 -0.39 -0.05 0.07 0.15 20 1 -0.00 0.01 0.01 -0.21 0.20 0.46 -0.05 0.08 0.15 21 1 0.01 -0.01 -0.04 0.06 -0.06 -0.14 0.13 -0.14 -0.32 22 1 -0.00 -0.00 0.00 0.16 -0.16 -0.35 -0.08 0.08 0.16 23 1 -0.01 0.02 0.03 -0.20 0.19 0.43 -0.04 0.06 0.10 24 1 -0.01 0.03 0.07 0.00 -0.01 -0.06 -0.07 0.13 0.81 25 1 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.05 -0.03 0.06 26 1 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 27 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -- 1004.8841 1017.0913 1028.8021 Red. masses -- 1.2898 6.0744 2.7019 Frc consts -- 0.7674 3.7023 1.6849 IR Inten -- 0.9396 0.9080 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.10 -0.16 5 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.06 0.08 0.17 6 6 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.12 -0.16 8 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.06 0.08 0.16 9 1 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.17 0.36 0.30 10 1 0.02 0.02 -0.01 -0.01 -0.00 -0.01 -0.30 -0.06 -0.31 11 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 12 6 -0.01 0.02 0.04 -0.01 -0.01 0.02 0.00 0.01 0.01 13 6 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 14 6 -0.03 0.02 0.05 0.36 0.03 0.16 -0.01 0.00 0.00 15 6 0.04 -0.03 -0.07 -0.04 0.05 -0.04 0.00 -0.01 0.00 16 6 -0.02 0.03 0.06 -0.18 -0.31 0.05 0.00 0.01 -0.00 17 6 0.02 -0.02 -0.05 0.07 -0.01 0.03 -0.01 -0.00 -0.00 18 6 -0.01 0.01 0.03 -0.20 0.29 -0.20 0.00 -0.00 0.01 19 1 0.10 -0.10 -0.23 -0.27 0.23 -0.24 0.01 -0.01 -0.01 20 1 -0.16 0.14 0.35 0.04 -0.06 0.08 -0.01 0.01 0.00 21 1 0.19 -0.17 -0.40 -0.18 -0.32 0.04 0.00 0.00 -0.01 22 1 -0.21 0.20 0.45 -0.08 0.01 -0.04 -0.00 -0.00 0.01 23 1 0.16 -0.16 -0.34 0.39 -0.09 0.18 0.00 -0.01 -0.01 24 1 0.02 -0.03 -0.21 0.03 0.01 -0.06 0.03 0.02 -0.06 25 1 0.01 0.00 -0.02 0.00 0.02 -0.00 -0.14 0.32 0.28 26 1 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.31 -0.03 -0.33 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.04 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 40 41 42 A A A Frequencies -- 1058.2106 1081.2566 1117.8512 Red. masses -- 2.2736 6.1980 1.6242 Frc consts -- 1.5001 4.2693 1.1958 IR Inten -- 1.8956 60.8688 1.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.11 -0.29 -0.28 0.00 -0.01 -0.01 2 8 -0.00 0.00 0.00 -0.08 0.26 0.27 -0.00 0.01 0.01 3 6 -0.00 0.00 -0.00 -0.20 0.14 0.00 -0.01 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 -0.00 5 6 0.00 0.00 0.00 0.07 -0.00 0.06 0.00 0.00 0.00 6 6 0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.02 0.01 -0.01 7 6 0.00 -0.00 -0.00 0.08 -0.11 -0.06 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.04 -0.02 -0.07 0.01 -0.00 0.01 9 1 -0.01 0.01 -0.00 0.14 -0.26 -0.18 0.03 -0.02 -0.00 10 1 -0.01 -0.00 -0.01 0.26 -0.14 0.02 0.03 0.00 0.01 11 7 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.02 0.00 12 6 -0.01 0.03 -0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.02 13 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.07 0.01 0.02 14 6 0.01 -0.07 0.04 0.01 0.01 0.00 -0.08 -0.07 -0.01 15 6 -0.14 0.09 -0.10 0.00 -0.00 0.00 -0.02 0.05 -0.03 16 6 0.08 0.14 -0.02 -0.01 -0.00 -0.00 0.07 -0.03 0.05 17 6 0.16 -0.05 0.09 0.01 0.01 0.00 -0.09 -0.03 -0.03 18 6 -0.07 -0.03 -0.02 0.00 -0.00 0.00 0.01 0.11 -0.04 19 1 -0.34 -0.22 -0.05 -0.00 -0.01 0.00 0.30 0.32 -0.00 20 1 0.16 -0.41 0.24 0.01 0.03 -0.01 -0.11 -0.29 0.08 21 1 0.09 0.15 -0.02 -0.03 0.01 -0.02 0.46 -0.20 0.30 22 1 -0.46 -0.13 -0.17 -0.00 -0.01 0.00 0.16 0.18 -0.01 23 1 -0.01 -0.37 0.19 0.01 0.04 -0.02 -0.11 -0.45 0.17 24 1 0.01 0.04 -0.02 -0.04 -0.01 -0.00 -0.03 0.00 0.03 25 1 -0.01 0.01 0.01 0.10 -0.02 0.04 0.02 -0.02 -0.01 26 1 -0.00 0.00 -0.00 0.20 -0.02 0.16 0.01 -0.00 -0.00 27 1 0.00 -0.00 -0.00 0.09 -0.21 -0.19 0.00 -0.01 -0.01 28 1 0.00 -0.00 -0.00 0.08 -0.24 -0.20 0.00 -0.00 -0.00 29 1 0.00 -0.00 -0.00 0.10 -0.21 -0.22 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1137.9455 1185.6910 1192.4182 Red. masses -- 1.2762 1.2709 1.8229 Frc consts -- 0.9737 1.0527 1.5271 IR Inten -- 14.2121 0.7484 6.9303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.07 -0.09 0.07 -0.01 0.01 0.01 2 8 -0.00 -0.00 -0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 3 6 0.02 0.01 0.04 0.00 0.00 -0.00 0.00 0.01 0.01 4 6 0.05 -0.05 -0.02 -0.00 -0.00 0.00 0.01 0.03 0.04 5 6 -0.06 0.01 -0.04 0.00 0.00 -0.00 -0.01 0.01 0.02 6 6 0.01 0.03 0.04 0.00 -0.00 0.00 0.15 -0.08 0.02 7 6 0.05 -0.04 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 8 6 -0.06 0.02 -0.03 -0.00 -0.00 0.00 -0.03 -0.02 -0.05 9 1 -0.40 0.41 0.16 0.01 0.00 -0.01 0.05 -0.11 -0.10 10 1 0.49 -0.13 0.22 -0.00 0.00 -0.00 -0.39 0.06 -0.24 11 7 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.05 -0.00 12 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.06 0.06 -0.02 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.12 0.01 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 -0.02 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 0.02 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 19 1 0.01 0.01 0.00 0.00 0.00 0.00 0.19 0.12 0.03 20 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.28 -0.10 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.29 -0.15 0.19 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.03 -0.04 23 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.14 -0.08 24 1 -0.00 0.02 0.06 -0.00 -0.00 0.00 -0.08 0.04 -0.04 25 1 -0.29 0.26 0.08 -0.00 0.00 0.00 -0.31 0.39 0.19 26 1 0.33 -0.13 0.13 0.01 0.01 -0.01 0.20 -0.02 0.15 27 1 -0.02 0.07 0.07 0.13 0.18 -0.14 -0.01 0.03 0.03 28 1 0.04 -0.05 -0.01 0.22 -0.32 -0.55 0.02 -0.02 0.01 29 1 0.05 -0.03 -0.02 -0.04 0.57 0.36 0.03 -0.01 -0.00 46 47 48 A A A Frequencies -- 1195.2846 1206.5551 1217.9428 Red. masses -- 1.1432 1.4931 1.3441 Frc consts -- 0.9623 1.2807 1.1747 IR Inten -- 0.1638 32.7165 6.6040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.03 0.01 -0.01 -0.09 0.01 -0.08 2 8 -0.01 0.01 0.00 0.02 -0.01 0.00 0.03 0.02 0.04 3 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.06 -0.02 0.03 4 6 -0.01 -0.00 -0.01 0.05 -0.03 0.00 -0.00 -0.01 -0.02 5 6 0.01 -0.01 -0.01 -0.04 0.04 0.01 -0.01 -0.00 -0.02 6 6 -0.04 0.02 -0.01 -0.05 0.04 -0.00 -0.02 0.02 0.01 7 6 0.01 0.00 0.01 -0.03 0.00 -0.03 -0.02 0.02 0.00 8 6 0.01 0.01 0.01 0.03 -0.03 -0.00 0.02 -0.02 0.00 9 1 -0.04 0.06 0.04 0.28 -0.32 -0.15 0.05 -0.04 -0.01 10 1 0.13 -0.02 0.08 -0.23 0.05 -0.14 -0.07 0.03 -0.02 11 7 0.00 -0.01 0.00 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 12 6 0.02 -0.01 0.00 0.02 -0.05 0.01 0.01 -0.00 0.00 13 6 0.01 0.03 -0.00 0.08 0.12 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.01 15 6 -0.03 -0.03 -0.00 0.01 -0.03 0.02 -0.02 -0.02 -0.00 16 6 0.05 -0.02 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 17 6 -0.00 0.04 -0.02 -0.03 0.00 -0.02 -0.00 -0.03 0.01 18 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.00 19 1 -0.22 -0.14 -0.03 -0.33 -0.21 -0.05 0.21 0.15 0.03 20 1 0.01 0.45 -0.19 -0.03 0.07 -0.04 -0.01 -0.24 0.10 21 1 0.48 -0.21 0.31 0.00 0.01 -0.00 0.01 -0.01 0.01 22 1 -0.37 -0.27 -0.05 0.02 -0.03 0.02 -0.24 -0.17 -0.04 23 1 0.01 0.11 -0.04 -0.00 -0.20 0.09 0.02 0.26 -0.11 24 1 0.02 -0.01 0.01 -0.01 -0.07 0.05 0.03 0.01 0.00 25 1 0.11 -0.14 -0.07 -0.28 0.30 0.14 -0.00 -0.02 -0.02 26 1 -0.09 0.02 -0.06 0.42 -0.14 0.21 -0.15 0.02 -0.11 27 1 0.01 -0.01 -0.01 -0.03 0.08 0.08 -0.12 0.41 0.44 28 1 -0.01 0.01 -0.00 0.06 -0.07 -0.00 0.22 -0.27 -0.02 29 1 -0.01 0.01 0.00 0.08 -0.05 -0.02 0.29 -0.18 -0.10 49 50 51 A A A Frequencies -- 1219.6750 1239.7212 1291.4948 Red. masses -- 1.2521 2.9267 5.3150 Frc consts -- 1.0974 2.6502 5.2232 IR Inten -- 3.3779 38.2291 267.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.04 0.01 -0.01 0.00 0.08 -0.11 -0.07 2 8 -0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.21 0.17 0.03 3 6 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.27 -0.26 -0.08 4 6 0.02 -0.01 0.01 -0.06 0.06 0.03 0.17 -0.04 0.10 5 6 -0.01 0.01 0.01 0.04 -0.04 -0.01 -0.14 0.08 -0.02 6 6 -0.04 0.02 -0.01 0.22 -0.13 0.03 -0.07 -0.05 -0.12 7 6 -0.00 -0.01 -0.01 0.04 -0.01 0.01 0.03 0.07 0.11 8 6 0.01 0.00 0.01 -0.06 -0.00 -0.05 0.03 0.01 0.03 9 1 0.08 -0.09 -0.04 -0.29 0.27 0.08 -0.08 0.15 0.12 10 1 0.02 -0.01 -0.00 -0.14 0.02 -0.09 -0.36 0.18 -0.10 11 7 -0.00 -0.01 0.00 -0.07 0.06 -0.00 0.01 -0.01 0.01 12 6 0.02 -0.01 0.00 -0.07 -0.08 0.00 0.02 -0.00 0.01 13 6 0.01 0.02 -0.00 0.14 0.18 0.00 -0.00 -0.00 0.00 14 6 0.01 0.05 -0.02 0.00 0.06 -0.02 0.00 -0.01 0.00 15 6 -0.03 -0.04 -0.00 -0.01 -0.07 0.03 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.01 -0.04 0.01 -0.06 -0.02 -0.02 0.00 -0.00 0.00 18 6 0.04 0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 19 1 0.29 0.20 0.04 -0.22 -0.11 -0.05 -0.02 -0.01 -0.00 20 1 -0.02 -0.37 0.14 -0.07 -0.30 0.09 0.00 0.02 -0.01 21 1 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 22 1 -0.38 -0.28 -0.05 -0.19 -0.20 0.00 0.00 0.00 -0.00 23 1 0.02 0.39 -0.16 0.01 -0.03 0.00 -0.01 0.02 0.00 24 1 0.04 0.00 -0.00 -0.38 -0.35 0.08 0.04 -0.00 -0.05 25 1 -0.05 0.06 0.04 -0.04 0.10 0.03 -0.32 0.27 0.06 26 1 0.24 -0.07 0.13 -0.28 0.13 -0.09 -0.19 0.05 -0.11 27 1 0.06 -0.23 -0.25 0.01 -0.02 -0.02 0.06 -0.04 0.01 28 1 -0.12 0.15 0.01 -0.03 0.03 0.01 -0.23 0.19 0.04 29 1 -0.15 0.10 0.05 -0.03 0.03 0.01 -0.23 0.19 0.04 52 53 54 A A A Frequencies -- 1334.9126 1343.6800 1345.6310 Red. masses -- 1.5635 2.9279 3.9057 Frc consts -- 1.6415 3.1145 4.1667 IR Inten -- 7.3531 8.5425 55.8185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.07 -0.04 0.01 2 8 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.10 0.05 -0.03 3 6 0.02 -0.03 -0.02 0.01 -0.01 -0.00 0.17 0.09 0.26 4 6 -0.04 0.00 -0.04 -0.01 -0.01 -0.01 -0.06 -0.01 -0.07 5 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.00 0.07 -0.14 -0.12 6 6 0.02 0.10 0.15 -0.02 0.04 0.03 0.02 0.10 0.15 7 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.16 0.03 -0.10 8 6 0.05 -0.07 -0.03 0.02 -0.02 -0.00 0.07 -0.10 -0.06 9 1 -0.26 0.31 0.15 -0.04 0.05 0.03 0.20 -0.25 -0.14 10 1 -0.48 0.11 -0.28 -0.09 0.02 -0.05 0.18 -0.05 0.10 11 7 -0.01 -0.01 -0.02 0.02 -0.04 0.01 -0.00 -0.01 -0.01 12 6 0.00 -0.01 0.00 0.00 0.10 -0.03 0.01 0.00 -0.00 13 6 -0.02 0.02 -0.02 0.19 -0.16 0.15 -0.00 -0.00 -0.00 14 6 0.00 -0.01 0.01 -0.02 0.07 -0.04 0.00 -0.00 0.00 15 6 0.01 0.01 0.00 -0.13 -0.06 -0.04 -0.00 -0.00 -0.00 16 6 -0.01 0.00 -0.00 0.07 -0.03 0.05 0.00 0.00 0.00 17 6 0.00 -0.02 0.01 0.00 0.14 -0.06 0.00 0.00 -0.00 18 6 0.01 0.00 0.00 -0.10 -0.04 -0.03 -0.00 -0.01 0.00 19 1 0.04 0.02 0.01 -0.31 -0.18 -0.06 0.02 0.01 0.00 20 1 0.00 0.04 -0.02 -0.01 -0.31 0.12 0.00 0.01 -0.00 21 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 22 1 -0.03 -0.03 -0.00 0.35 0.29 0.04 0.02 0.01 0.00 23 1 0.00 -0.07 0.03 -0.01 0.47 -0.21 0.00 -0.03 0.01 24 1 0.07 0.07 0.06 -0.22 -0.10 0.03 0.06 0.06 0.05 25 1 0.26 -0.34 -0.19 0.06 -0.07 -0.04 -0.33 0.28 0.09 26 1 0.38 -0.11 0.20 0.11 -0.04 0.05 -0.39 0.07 -0.27 27 1 0.00 -0.03 -0.04 0.00 -0.01 -0.01 0.07 -0.13 -0.10 28 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.15 0.17 0.01 29 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.19 0.11 0.05 55 56 57 A A A Frequencies -- 1371.4724 1457.7290 1464.1437 Red. masses -- 1.8692 1.3972 3.0821 Frc consts -- 2.0715 1.7493 3.8929 IR Inten -- 1.6440 4.3288 1.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.01 2 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.03 3 6 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.07 -0.10 4 6 -0.00 0.00 -0.00 -0.02 0.02 0.01 -0.16 0.11 -0.01 5 6 0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.16 -0.09 0.03 6 6 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.06 -0.05 -0.11 7 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.14 0.12 0.02 8 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.18 -0.11 0.02 9 1 -0.00 0.00 -0.00 -0.05 0.06 0.03 -0.18 0.34 0.25 10 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.21 0.04 0.24 11 7 0.00 -0.01 0.00 -0.07 0.04 -0.01 0.01 0.00 0.02 12 6 -0.00 0.01 -0.01 -0.02 -0.08 0.01 0.02 0.02 0.00 13 6 -0.01 -0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 14 6 -0.02 -0.14 0.05 0.03 0.02 0.01 -0.01 -0.01 0.00 15 6 0.05 0.05 0.00 -0.06 -0.06 0.00 0.01 0.02 -0.00 16 6 -0.12 0.05 -0.08 -0.02 0.01 -0.01 0.01 -0.00 0.00 17 6 -0.01 -0.06 0.02 0.01 0.07 -0.02 -0.00 -0.02 0.01 18 6 0.11 0.10 0.01 0.01 -0.03 0.02 -0.01 0.01 -0.01 19 1 -0.47 -0.31 -0.09 -0.02 -0.07 0.02 0.02 0.03 -0.00 20 1 -0.02 -0.21 0.09 0.01 -0.24 0.10 -0.00 0.08 -0.03 21 1 0.29 -0.13 0.19 0.20 -0.09 0.13 -0.06 0.03 -0.04 22 1 0.19 0.15 0.02 0.20 0.12 0.05 -0.05 -0.02 -0.01 23 1 0.01 0.54 -0.24 0.04 0.00 0.01 -0.01 0.01 -0.01 24 1 -0.05 -0.04 0.01 0.68 0.54 -0.06 -0.14 -0.14 -0.05 25 1 -0.00 0.00 0.00 -0.06 0.08 0.05 -0.19 0.32 0.25 26 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.34 -0.02 0.29 27 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.05 -0.08 28 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.07 -0.08 0.04 29 1 0.00 0.00 0.00 0.01 -0.02 -0.00 0.11 -0.02 -0.00 58 59 60 A A A Frequencies -- 1498.6575 1504.7835 1520.1600 Red. masses -- 1.2495 1.7921 1.0483 Frc consts -- 1.6534 2.3910 1.4273 IR Inten -- 38.8024 5.0249 5.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.06 0.01 -0.03 -0.02 -0.03 -0.04 0.03 2 8 0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 3 6 0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 4 6 -0.05 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 5 6 0.01 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 6 6 0.02 -0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.02 -0.00 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 8 6 -0.01 0.02 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 9 1 0.07 -0.07 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 10 1 0.11 -0.04 0.06 -0.02 0.00 -0.02 0.00 -0.00 0.00 11 7 0.01 0.00 0.00 -0.06 0.01 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 13 6 -0.03 0.01 -0.02 0.11 -0.04 0.06 0.00 -0.00 0.00 14 6 0.02 0.01 0.00 -0.06 -0.05 -0.01 -0.00 0.00 0.00 15 6 -0.01 -0.02 0.01 0.03 0.09 -0.02 -0.00 0.00 0.00 16 6 -0.02 0.01 -0.01 0.08 -0.03 0.05 0.00 -0.00 0.00 17 6 0.01 0.03 -0.01 -0.05 -0.10 0.02 -0.00 0.00 -0.00 18 6 0.00 -0.02 0.01 -0.01 0.07 -0.03 -0.00 -0.00 -0.00 19 1 0.03 -0.00 0.02 -0.14 -0.01 -0.06 -0.00 -0.00 -0.00 20 1 0.01 -0.09 0.04 -0.05 0.30 -0.15 -0.00 -0.00 0.00 21 1 0.10 -0.05 0.06 -0.36 0.17 -0.24 -0.00 0.00 -0.00 22 1 0.06 0.02 0.02 -0.22 -0.08 -0.07 0.00 0.00 -0.00 23 1 0.02 -0.05 0.03 -0.06 0.20 -0.12 0.00 -0.00 -0.00 24 1 -0.09 -0.07 -0.00 0.42 0.37 -0.03 0.00 0.00 -0.00 25 1 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 26 1 0.19 -0.05 0.11 0.00 0.01 0.01 -0.01 -0.02 0.02 27 1 0.00 0.35 0.46 0.00 0.15 0.20 0.35 0.50 -0.38 28 1 -0.32 0.25 0.29 -0.14 0.11 0.10 -0.37 0.31 -0.07 29 1 -0.20 0.44 0.14 -0.09 0.17 0.05 0.44 -0.21 -0.00 61 62 63 A A A Frequencies -- 1535.3867 1542.8858 1554.1460 Red. masses -- 1.0868 2.1173 2.2444 Frc consts -- 1.5094 2.9696 3.1940 IR Inten -- 65.4333 2.4985 126.1429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.01 -0.00 0.03 0.03 2 8 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.03 0.03 0.01 3 6 0.03 -0.01 0.01 0.01 -0.01 -0.00 0.13 -0.09 0.00 4 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.07 -0.00 -0.07 5 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.06 0.09 0.06 6 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.13 -0.07 0.02 7 6 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.12 0.01 -0.09 8 6 -0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.07 0.07 9 1 0.05 -0.06 -0.03 0.03 -0.02 -0.00 0.24 -0.23 -0.07 10 1 0.06 -0.02 0.02 0.05 -0.01 0.03 0.36 -0.11 0.19 11 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.02 0.02 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.03 -0.01 -0.00 13 6 0.00 -0.00 0.00 -0.05 -0.12 0.03 0.02 0.02 0.00 14 6 -0.00 0.00 -0.00 -0.05 0.09 -0.06 0.00 -0.02 0.01 15 6 0.00 0.00 -0.00 0.13 0.06 0.03 -0.02 -0.00 -0.01 16 6 0.00 -0.00 0.00 -0.03 -0.09 0.02 0.02 0.01 0.01 17 6 -0.00 0.00 -0.00 -0.04 0.11 -0.07 -0.00 -0.03 0.01 18 6 0.00 0.00 0.00 0.11 0.04 0.03 -0.01 0.01 -0.01 19 1 -0.02 -0.01 -0.00 -0.38 -0.31 -0.04 0.02 0.03 -0.00 20 1 -0.00 -0.00 -0.00 -0.07 -0.40 0.13 -0.00 0.08 -0.03 21 1 -0.01 0.00 -0.01 -0.11 -0.08 -0.01 -0.03 0.03 -0.03 22 1 -0.01 -0.01 -0.00 -0.38 -0.31 -0.04 0.04 0.04 -0.00 23 1 -0.00 -0.00 0.00 -0.08 -0.40 0.14 0.01 0.08 -0.04 24 1 0.02 0.03 -0.00 0.07 0.08 -0.02 0.08 0.08 -0.01 25 1 0.04 -0.05 -0.03 0.03 -0.03 -0.01 0.27 -0.26 -0.12 26 1 0.02 -0.01 0.00 0.04 -0.01 0.02 0.35 -0.12 0.16 27 1 -0.02 -0.21 -0.29 -0.00 -0.00 -0.00 -0.01 -0.07 -0.10 28 1 0.15 -0.18 0.61 0.01 0.00 -0.07 0.09 -0.05 -0.32 29 1 0.51 0.34 0.20 -0.03 -0.06 -0.03 -0.09 -0.30 -0.13 64 65 66 A A A Frequencies -- 1621.9579 1637.0280 1658.0860 Red. masses -- 6.8862 5.1763 5.4067 Frc consts -- 10.6736 8.1730 8.7578 IR Inten -- 3.9463 4.0214 9.2666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.03 -0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.11 0.19 0.35 -0.01 -0.00 -0.01 -0.04 0.03 0.00 4 6 -0.15 -0.06 -0.22 0.01 -0.00 0.01 0.04 -0.02 0.01 5 6 -0.04 0.17 0.18 0.00 -0.01 -0.01 -0.04 0.03 0.01 6 6 -0.08 -0.17 -0.28 -0.02 0.02 0.01 0.03 -0.02 -0.01 7 6 0.15 0.04 0.19 -0.01 0.00 -0.01 -0.04 0.02 -0.01 8 6 0.01 -0.15 -0.18 0.01 -0.00 0.00 0.05 -0.04 -0.01 9 1 -0.23 0.12 -0.06 -0.00 0.01 0.01 -0.04 0.06 0.04 10 1 -0.29 0.16 -0.06 0.00 -0.00 0.00 0.04 0.01 0.04 11 7 0.01 0.02 0.02 0.06 0.01 -0.00 -0.03 -0.00 0.00 12 6 -0.00 -0.01 0.00 -0.03 -0.03 0.01 0.05 0.04 -0.00 13 6 -0.01 0.01 -0.00 -0.20 0.12 -0.14 -0.10 -0.16 0.02 14 6 0.00 -0.01 0.01 0.08 -0.16 0.11 0.09 0.26 -0.07 15 6 -0.00 0.01 -0.00 -0.18 0.03 -0.09 -0.20 -0.21 -0.00 16 6 0.01 -0.01 0.01 0.28 -0.13 0.18 0.08 0.11 -0.01 17 6 -0.01 0.01 -0.01 -0.13 0.13 -0.11 -0.08 -0.25 0.07 18 6 0.01 -0.00 0.00 0.18 0.02 0.07 0.20 0.22 0.00 19 1 -0.00 -0.01 0.00 -0.18 -0.24 0.01 -0.36 -0.17 -0.09 20 1 -0.01 -0.02 0.00 -0.16 -0.19 0.01 -0.07 0.29 -0.15 21 1 -0.02 0.01 -0.01 -0.41 0.18 -0.27 0.06 0.14 -0.03 22 1 -0.01 0.00 -0.01 0.05 0.21 -0.07 0.31 0.15 0.09 23 1 0.00 0.02 -0.01 0.11 0.30 -0.08 0.07 -0.33 0.18 24 1 0.02 -0.01 -0.08 -0.15 -0.14 0.01 -0.02 -0.03 -0.02 25 1 0.29 -0.20 -0.00 -0.02 0.01 0.00 0.03 -0.04 -0.03 26 1 0.32 -0.20 0.03 -0.02 0.01 -0.01 -0.06 0.01 -0.05 27 1 0.02 -0.07 -0.07 -0.00 0.00 0.01 0.00 0.01 0.01 28 1 0.00 0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 29 1 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.03 0.01 67 68 69 A A A Frequencies -- 1668.4455 1723.3640 3019.9941 Red. masses -- 5.7280 10.9872 1.0351 Frc consts -- 9.3946 19.2262 5.5620 IR Inten -- 26.6839 161.7737 60.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.04 2 8 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.18 -0.12 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 4 6 -0.24 0.11 -0.08 -0.03 0.01 -0.01 -0.00 0.00 0.00 5 6 0.20 -0.17 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 6 6 -0.15 0.10 0.00 0.08 -0.06 0.00 -0.00 0.00 -0.00 7 6 0.24 -0.12 0.07 0.04 -0.02 0.01 -0.00 -0.00 -0.00 8 6 -0.23 0.21 0.05 -0.04 0.03 0.00 0.00 -0.00 -0.00 9 1 0.18 -0.29 -0.20 0.01 -0.03 -0.03 -0.00 0.00 -0.00 10 1 -0.24 -0.00 -0.22 -0.02 0.00 -0.04 -0.00 0.00 0.00 11 7 0.03 -0.01 -0.00 -0.57 -0.09 -0.02 0.00 -0.00 0.00 12 6 -0.01 -0.00 0.00 0.64 0.24 0.01 0.00 -0.00 0.00 13 6 -0.03 -0.03 0.00 -0.11 0.01 -0.04 0.00 0.00 0.00 14 6 0.02 0.06 -0.02 0.02 -0.06 0.03 -0.00 0.00 -0.00 15 6 -0.04 -0.04 0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 16 6 0.02 0.02 -0.00 0.02 -0.03 0.02 0.00 0.00 -0.00 17 6 -0.02 -0.05 0.01 0.01 0.07 -0.03 0.00 0.00 0.00 18 6 0.05 0.04 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 19 1 -0.07 -0.04 -0.02 0.04 -0.02 0.03 -0.00 0.00 -0.00 20 1 -0.02 0.05 -0.03 0.00 -0.08 0.04 -0.00 -0.00 -0.00 21 1 0.01 0.03 -0.00 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 22 1 0.06 0.02 0.02 -0.00 0.03 -0.01 0.00 -0.00 0.00 23 1 0.01 -0.08 0.05 0.03 0.05 0.01 -0.00 -0.00 0.00 24 1 -0.01 -0.02 0.01 -0.05 -0.35 0.03 -0.00 0.00 -0.00 25 1 -0.16 0.22 0.17 0.01 0.04 0.00 0.00 -0.00 0.00 26 1 0.30 -0.04 0.23 0.03 0.00 0.02 0.01 -0.02 -0.02 27 1 -0.01 -0.04 -0.07 -0.00 -0.00 -0.01 -0.25 0.10 -0.10 28 1 0.07 -0.04 -0.09 0.01 -0.00 -0.02 0.47 0.50 0.02 29 1 0.02 -0.12 -0.04 -0.00 -0.02 -0.00 -0.09 -0.27 0.60 70 71 72 A A A Frequencies -- 3076.6920 3084.1573 3153.6641 Red. masses -- 1.1065 1.0862 1.0992 Frc consts -- 6.1709 6.0876 6.4412 IR Inten -- 45.6217 49.5094 31.2119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.05 -0.00 -0.00 0.00 -0.08 0.02 -0.04 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 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 0.05 -0.06 0.02 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.01 -0.03 0.02 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 -0.00 0.00 -0.00 -0.66 0.72 -0.20 -0.00 0.00 -0.00 25 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 26 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 27 1 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.84 -0.35 0.32 28 1 -0.48 -0.50 -0.03 0.00 0.00 0.00 0.12 0.14 -0.01 29 1 -0.07 -0.29 0.65 0.00 0.00 -0.01 -0.04 -0.08 0.17 73 74 75 A A A Frequencies -- 3178.0699 3187.5809 3198.4671 Red. masses -- 1.0865 1.0876 1.0922 Frc consts -- 6.4658 6.5110 6.5831 IR Inten -- 5.5476 1.9791 25.1759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 0.00 -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 -0.00 0.00 0.01 -0.00 0.00 15 6 0.01 -0.01 0.01 -0.02 0.04 -0.03 -0.03 0.04 -0.03 16 6 0.01 0.02 -0.00 -0.03 -0.05 0.01 0.01 0.02 -0.00 17 6 -0.04 -0.00 -0.01 0.02 0.00 0.01 -0.05 -0.01 -0.02 18 6 0.03 -0.05 0.04 0.02 -0.03 0.02 -0.01 0.02 -0.01 19 1 -0.37 0.62 -0.42 -0.18 0.31 -0.21 0.13 -0.22 0.15 20 1 0.43 0.05 0.17 -0.19 -0.03 -0.07 0.58 0.08 0.23 21 1 -0.12 -0.22 0.04 0.32 0.56 -0.10 -0.11 -0.19 0.03 22 1 -0.06 0.11 -0.08 0.25 -0.43 0.31 0.29 -0.48 0.35 23 1 0.02 0.00 0.01 -0.08 -0.01 -0.03 -0.10 -0.01 -0.04 24 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 26 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 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 -- 3199.3301 3200.9044 3209.8604 Red. masses -- 1.0879 1.0881 1.0971 Frc consts -- 6.5607 6.5683 6.6596 IR Inten -- 14.9802 2.6793 29.2157 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 0.02 0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 5 6 -0.04 -0.01 -0.05 -0.02 -0.01 -0.03 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 -0.01 0.02 0.02 0.01 -0.04 -0.04 0.00 -0.00 -0.00 8 6 -0.02 -0.01 -0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 9 1 0.19 0.05 0.23 -0.31 -0.08 -0.38 0.00 0.00 0.00 10 1 0.08 -0.27 -0.25 -0.15 0.51 0.48 -0.00 0.01 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 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.02 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.14 0.10 20 1 0.02 0.00 0.01 0.00 0.00 0.00 0.54 0.07 0.21 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.32 0.58 -0.10 22 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.17 0.29 -0.21 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.01 0.04 24 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 25 1 0.50 0.13 0.63 0.28 0.07 0.36 -0.01 -0.00 -0.01 26 1 0.06 -0.21 -0.22 0.03 -0.10 -0.10 0.00 -0.00 -0.00 27 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3216.5166 3223.5524 3241.0237 Red. masses -- 1.0946 1.0921 1.0922 Frc consts -- 6.6725 6.6861 6.7595 IR Inten -- 11.2935 10.4850 2.5443 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 0.02 -0.06 -0.06 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 -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 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.51 0.13 0.62 -0.02 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.12 0.41 0.38 0.01 -0.04 -0.04 -0.00 0.00 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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.03 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.13 0.09 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.90 0.12 0.37 24 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.00 -0.01 0.21 0.05 0.26 -0.00 -0.00 -0.00 26 1 -0.01 0.04 0.05 -0.20 0.64 0.65 0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 1670.975077 6564.695209 7518.933067 X 0.999961 -0.008608 -0.002106 Y 0.008641 0.999828 0.016425 Z 0.001964 -0.016443 0.999863 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05183 0.01319 0.01152 Rotational constants (GHZ): 1.08005 0.27492 0.24003 Zero-point vibrational energy 620701.0 (Joules/Mol) 148.35109 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.21 51.58 71.95 134.68 187.62 (Kelvin) 218.82 303.43 330.59 371.21 433.04 505.10 582.85 597.61 616.19 659.76 692.74 752.50 780.69 853.58 909.16 941.17 993.58 1019.46 1031.94 1067.67 1112.27 1175.68 1196.24 1217.17 1241.06 1255.38 1335.64 1340.35 1373.95 1404.33 1411.41 1445.80 1463.37 1480.22 1522.53 1555.69 1608.34 1637.25 1705.94 1715.62 1719.75 1735.96 1752.35 1754.84 1783.68 1858.17 1920.64 1933.26 1936.06 1973.24 2097.35 2106.58 2156.23 2165.05 2187.17 2209.08 2219.87 2236.07 2333.64 2355.32 2385.62 2400.52 2479.54 4345.10 4426.67 4437.41 4537.42 4572.53 4586.22 4601.88 4603.12 4605.39 4618.27 4627.85 4637.97 4663.11 Zero-point correction= 0.236413 (Hartree/Particle) Thermal correction to Energy= 0.249911 Thermal correction to Enthalpy= 0.250855 Thermal correction to Gibbs Free Energy= 0.194382 Sum of electronic and zero-point Energies= -671.026699 Sum of electronic and thermal Energies= -671.013201 Sum of electronic and thermal Enthalpies= -671.012257 Sum of electronic and thermal Free Energies= -671.068730 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 156.821 52.526 118.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 32.778 Vibrational 155.044 46.565 44.135 Vibration 1 0.593 1.984 6.071 Vibration 2 0.594 1.982 5.476 Vibration 3 0.595 1.978 4.817 Vibration 4 0.603 1.954 3.583 Vibration 5 0.612 1.923 2.940 Vibration 6 0.619 1.900 2.646 Vibration 7 0.643 1.824 2.036 Vibration 8 0.652 1.796 1.881 Vibration 9 0.667 1.749 1.675 Vibration 10 0.693 1.672 1.411 Vibration 11 0.728 1.573 1.161 Vibration 12 0.770 1.459 0.944 Vibration 13 0.779 1.437 0.908 Vibration 14 0.790 1.409 0.864 Vibration 15 0.817 1.342 0.770 Vibration 16 0.838 1.291 0.706 Vibration 17 0.878 1.199 0.603 Vibration 18 0.898 1.156 0.560 Vibration 19 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.389609D-89 -89.409371 -205.872684 Total V=0 0.215148D+20 19.332738 44.515273 Vib (Bot) 0.994096-104 -104.002572 -239.474772 Vib (Bot) 1 0.779812D+01 0.891990 2.053883 Vib (Bot) 2 0.577340D+01 0.761432 1.753261 Vib (Bot) 3 0.413379D+01 0.616348 1.419194 Vib (Bot) 4 0.219508D+01 0.341450 0.786217 Vib (Bot) 5 0.156316D+01 0.194005 0.446712 Vib (Bot) 6 0.133240D+01 0.124636 0.286984 Vib (Bot) 7 0.941440D+00 -0.026207 -0.060345 Vib (Bot) 8 0.857263D+00 -0.066886 -0.154010 Vib (Bot) 9 0.753556D+00 -0.122884 -0.282952 Vib (Bot) 10 0.631514D+00 -0.199617 -0.459635 Vib (Bot) 11 0.525180D+00 -0.279692 -0.644015 Vib (Bot) 12 0.438327D+00 -0.358202 -0.824790 Vib (Bot) 13 0.424235D+00 -0.372394 -0.857468 Vib (Bot) 14 0.407383D+00 -0.389997 -0.898002 Vib (Bot) 15 0.371359D+00 -0.430206 -0.990585 Vib (Bot) 16 0.346923D+00 -0.459767 -1.058653 Vib (Bot) 17 0.307767D+00 -0.511778 -1.178411 Vib (Bot) 18 0.291265D+00 -0.535712 -1.233522 Vib (Bot) 19 0.253429D+00 -0.596144 -1.372672 Vib (V=0) 0.548954D+05 4.739536 10.913185 Vib (V=0) 1 0.831414D+01 0.919817 2.117957 Vib (V=0) 2 0.629501D+01 0.798997 1.839758 Vib (V=0) 3 0.466391D+01 0.668751 1.539855 Vib (V=0) 4 0.275130D+01 0.439538 1.012075 Vib (V=0) 5 0.214118D+01 0.330654 0.761359 Vib (V=0) 6 0.192313D+01 0.284009 0.653954 Vib (V=0) 7 0.156598D+01 0.194786 0.448511 Vib (V=0) 8 0.149242D+01 0.173892 0.400400 Vib (V=0) 9 0.140435D+01 0.147475 0.339574 Vib (V=0) 10 0.130549D+01 0.115773 0.266576 Vib (V=0) 11 0.122513D+01 0.088182 0.203047 Vib (V=0) 12 0.116493D+01 0.066299 0.152660 Vib (V=0) 13 0.115573D+01 0.062855 0.144728 Vib (V=0) 14 0.114495D+01 0.058787 0.135361 Vib (V=0) 15 0.112282D+01 0.050311 0.115846 Vib (V=0) 16 0.110857D+01 0.044762 0.103069 Vib (V=0) 17 0.108713D+01 0.036281 0.083540 Vib (V=0) 18 0.107865D+01 0.032880 0.075710 Vib (V=0) 19 0.106056D+01 0.025535 0.058796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120555D+09 8.081185 18.607617 Rotational 0.325099D+07 6.512016 14.994471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000953 0.000001384 -0.000003165 2 8 -0.000001327 -0.000004204 0.000002458 3 6 -0.000000527 0.000004142 0.000000408 4 6 0.000003145 -0.000002054 -0.000000668 5 6 -0.000005862 -0.000000220 -0.000002380 6 6 0.000007253 -0.000003193 0.000004519 7 6 -0.000002047 -0.000000519 -0.000001084 8 6 0.000000508 0.000000354 -0.000000149 9 1 -0.000000546 -0.000000191 -0.000000592 10 1 -0.000000041 -0.000000143 0.000000021 11 7 -0.000006174 0.000002288 -0.000002128 12 6 0.000003048 0.000001807 -0.000002058 13 6 -0.000000729 -0.000002613 0.000002680 14 6 0.000000920 0.000001690 -0.000000648 15 6 0.000000183 -0.000000160 0.000000426 16 6 -0.000000316 0.000000494 -0.000000019 17 6 -0.000000147 -0.000000659 0.000001093 18 6 0.000000674 0.000001697 -0.000000848 19 1 -0.000000114 0.000000122 0.000000527 20 1 0.000000021 0.000000225 0.000000271 21 1 0.000000216 0.000000150 0.000000358 22 1 -0.000000068 0.000000228 0.000000200 23 1 0.000000594 0.000000400 -0.000000416 24 1 -0.000000144 0.000000103 0.000000544 25 1 0.000000254 -0.000000337 0.000000530 26 1 0.000000060 -0.000000046 0.000000278 27 1 0.000000546 0.000000202 0.000000004 28 1 0.000000454 -0.000000594 0.000000043 29 1 -0.000000788 -0.000000351 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000001839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011707 RMS 0.000001519 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 --- 0.00265 0.00377 0.00714 0.01396 0.01588 Eigenvalues --- 0.01713 0.01727 0.01779 0.01825 0.01864 Eigenvalues --- 0.02152 0.02250 0.02368 0.02392 0.02525 Eigenvalues --- 0.02566 0.02638 0.02682 0.02724 0.02761 Eigenvalues --- 0.02796 0.03035 0.03870 0.05343 0.09080 Eigenvalues --- 0.09154 0.10941 0.11090 0.11514 0.11657 Eigenvalues --- 0.11710 0.12154 0.12536 0.12666 0.13050 Eigenvalues --- 0.13528 0.14424 0.15300 0.17431 0.18130 Eigenvalues --- 0.18558 0.18753 0.19076 0.19193 0.19338 Eigenvalues --- 0.19516 0.19887 0.20267 0.22116 0.28176 Eigenvalues --- 0.28534 0.29703 0.32776 0.32813 0.33210 Eigenvalues --- 0.33564 0.34457 0.34881 0.35769 0.35893 Eigenvalues --- 0.36037 0.36118 0.36221 0.36299 0.36361 Eigenvalues --- 0.36641 0.37190 0.38528 0.39872 0.41228 Eigenvalues --- 0.41746 0.42022 0.45225 0.46161 0.46658 Eigenvalues --- 0.47012 0.47239 0.50120 0.51256 0.53710 Eigenvalues --- 0.74891 Angle between quadratic step and forces= 75.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014342 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67715 0.00000 0.00000 0.00000 0.00000 2.67715 R2 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06317 R3 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 R4 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 R5 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58659 R6 2.64353 0.00000 0.00000 0.00000 0.00000 2.64354 R7 2.65101 -0.00000 0.00000 -0.00000 -0.00000 2.65101 R8 2.64026 -0.00000 0.00000 -0.00001 -0.00001 2.64026 R9 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R10 2.64728 0.00000 0.00000 0.00001 0.00001 2.64729 R11 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 R12 2.65851 0.00000 0.00000 0.00000 0.00000 2.65851 R13 2.66338 -0.00000 0.00000 -0.00002 -0.00002 2.66336 R14 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R15 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R16 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R17 2.41528 0.00000 0.00000 0.00000 0.00000 2.41528 R18 2.80456 -0.00000 0.00000 -0.00001 -0.00001 2.80455 R19 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R20 2.65864 0.00000 0.00000 0.00000 0.00000 2.65864 R21 2.65617 0.00000 0.00000 0.00000 0.00000 2.65617 R22 2.63190 -0.00000 0.00000 -0.00000 -0.00000 2.63190 R23 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R24 2.64144 -0.00000 0.00000 -0.00000 -0.00000 2.64144 R25 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R26 2.63747 -0.00000 0.00000 0.00000 0.00000 2.63747 R27 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R28 2.63293 -0.00000 0.00000 -0.00000 -0.00000 2.63293 R29 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R30 2.05573 0.00000 0.00000 0.00000 0.00000 2.05573 A1 1.85001 -0.00000 0.00000 -0.00001 -0.00001 1.85000 A2 1.94933 -0.00000 0.00000 -0.00000 -0.00000 1.94933 A3 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A4 1.90591 0.00000 0.00000 0.00001 0.00001 1.90592 A5 1.90612 -0.00000 0.00000 -0.00001 -0.00001 1.90611 A6 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A7 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 A8 2.17959 -0.00000 0.00000 -0.00000 -0.00000 2.17959 A9 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 A10 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A11 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A12 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A13 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A14 2.11361 0.00000 0.00000 0.00001 0.00001 2.11362 A15 2.08682 -0.00000 0.00000 0.00000 0.00000 2.08682 A16 2.08269 -0.00000 0.00000 -0.00001 -0.00001 2.08268 A17 2.06580 -0.00000 0.00000 -0.00001 -0.00001 2.06579 A18 2.13178 0.00000 0.00000 0.00001 0.00001 2.13180 A19 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A20 2.10789 0.00000 0.00000 0.00001 0.00001 2.10789 A21 2.07563 -0.00000 0.00000 -0.00001 -0.00001 2.07563 A22 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A23 2.10226 -0.00000 0.00000 -0.00000 -0.00000 2.10226 A24 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A25 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A26 2.17859 0.00001 0.00000 0.00004 0.00004 2.17863 A27 2.31340 0.00001 0.00000 0.00001 0.00001 2.31340 A28 2.00030 -0.00000 0.00000 -0.00001 -0.00001 2.00029 A29 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A30 2.17131 0.00000 0.00000 0.00000 0.00000 2.17131 A31 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A32 2.06854 -0.00000 0.00000 -0.00001 -0.00001 2.06853 A33 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A34 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A35 2.08958 -0.00000 0.00000 -0.00000 -0.00000 2.08958 A36 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A37 2.08588 -0.00000 0.00000 -0.00000 -0.00000 2.08588 A38 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A39 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A40 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A41 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09703 A42 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A43 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A44 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A45 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A46 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A47 2.09092 -0.00000 0.00000 0.00000 0.00000 2.09092 D1 3.13896 0.00000 0.00000 0.00037 0.00037 3.13933 D2 -1.07024 0.00000 0.00000 0.00037 0.00037 -1.06987 D3 1.06489 0.00000 0.00000 0.00038 0.00038 1.06527 D4 0.00487 -0.00000 0.00000 -0.00046 -0.00046 0.00441 D5 -3.12742 -0.00000 0.00000 -0.00041 -0.00041 -3.12783 D6 3.13253 0.00000 0.00000 0.00003 0.00003 3.13256 D7 -0.00938 -0.00000 0.00000 0.00001 0.00001 -0.00936 D8 -0.01867 -0.00000 0.00000 -0.00001 -0.00001 -0.01868 D9 3.12261 -0.00000 0.00000 -0.00003 -0.00003 3.12258 D10 3.12841 -0.00000 0.00000 -0.00003 -0.00003 3.12837 D11 0.00577 -0.00000 0.00000 -0.00003 -0.00003 0.00573 D12 -0.00443 0.00000 0.00000 0.00001 0.00001 -0.00443 D13 -3.12707 0.00000 0.00000 0.00000 0.00000 -3.12707 D14 0.00879 -0.00000 0.00000 0.00001 0.00001 0.00880 D15 3.13768 -0.00000 0.00000 -0.00001 -0.00001 3.13767 D16 -3.13250 0.00000 0.00000 0.00003 0.00003 -3.13247 D17 -0.00361 -0.00000 0.00000 0.00001 0.00001 -0.00360 D18 0.02370 0.00000 0.00000 0.00000 0.00000 0.02370 D19 3.04448 -0.00000 0.00000 -0.00000 -0.00000 3.04448 D20 -3.10522 0.00000 0.00000 0.00002 0.00002 -3.10520 D21 -0.08444 -0.00000 0.00000 0.00002 0.00002 -0.08443 D22 -0.04696 -0.00000 0.00000 -0.00001 -0.00001 -0.04697 D23 3.10464 -0.00000 0.00000 -0.00000 -0.00000 3.10464 D24 -3.07145 -0.00000 0.00000 -0.00001 -0.00001 -3.07146 D25 0.08015 0.00000 0.00000 0.00000 0.00000 0.08015 D26 1.09871 0.00000 0.00000 -0.00000 -0.00000 1.09870 D27 -2.16461 0.00000 0.00000 -0.00001 -0.00001 -2.16461 D28 0.03782 0.00000 0.00000 0.00001 0.00001 0.03783 D29 -3.12320 0.00000 0.00000 0.00001 0.00001 -3.12319 D30 -3.11392 -0.00000 0.00000 -0.00000 -0.00000 -3.11392 D31 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D32 0.12525 0.00000 0.00000 0.00001 0.00001 0.12526 D33 -3.03694 0.00000 0.00000 0.00000 0.00000 -3.03693 D34 0.37821 0.00000 0.00000 0.00000 0.00000 0.37821 D35 -2.82405 0.00000 0.00000 -0.00001 -0.00001 -2.82406 D36 -2.74307 0.00000 0.00000 0.00001 0.00001 -2.74306 D37 0.33786 0.00000 0.00000 -0.00000 -0.00000 0.33786 D38 3.09505 -0.00000 0.00000 -0.00001 -0.00001 3.09503 D39 -0.03309 -0.00000 0.00000 -0.00001 -0.00001 -0.03310 D40 0.01497 0.00000 0.00000 0.00000 0.00000 0.01498 D41 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D42 -3.11473 0.00000 0.00000 0.00001 0.00001 -3.11472 D43 0.03139 0.00000 0.00000 0.00001 0.00001 0.03140 D44 -0.03009 -0.00000 0.00000 -0.00001 -0.00001 -0.03009 D45 3.11603 -0.00000 0.00000 -0.00000 -0.00000 3.11603 D46 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D47 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13243 D48 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D49 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D50 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D51 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D52 3.12431 -0.00000 0.00000 -0.00000 -0.00000 3.12430 D53 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D54 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D55 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D56 3.13263 -0.00000 0.00000 -0.00001 -0.00001 3.13262 D57 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D58 0.02234 0.00000 0.00000 0.00001 0.00001 0.02235 D59 -3.12381 0.00000 0.00000 0.00000 0.00000 -3.12380 D60 -3.12936 0.00000 0.00000 0.00001 0.00001 -3.12935 D61 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.994958D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R11 R(5,25) 1.086 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4068 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4094 -DE/DX = 0.0 ! ! R14 R(7,8) 1.388 -DE/DX = 0.0 ! ! R15 R(7,10) 1.086 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2781 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4841 -DE/DX = 0.0 ! ! R19 R(12,24) 1.0962 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4069 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4056 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3927 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0832 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0867 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0867 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3933 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0866 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,27) 105.9978 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6887 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.6708 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.2005 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.2128 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.9896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0424 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8816 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3164 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9446 -DE/DX = 0.0 ! ! A12 A(3,4,26) 121.0536 -DE/DX = 0.0 ! ! A13 A(5,4,26) 119.0018 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.1009 -DE/DX = 0.0 ! ! A15 A(4,5,25) 119.5658 -DE/DX = 0.0 ! ! A16 A(6,5,25) 119.3293 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.3616 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.1422 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.1393 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.773 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.925 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.2994 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.4508 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5251 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.015 -DE/DX = 0.0 ! ! A26 A(6,11,12) 124.8237 -DE/DX = 0.0 ! ! A27 A(11,12,13) 132.5479 -DE/DX = 0.0 ! ! A28 A(11,12,24) 114.6085 -DE/DX = 0.0 ! ! A29 A(13,12,24) 112.8348 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.4069 -DE/DX = 0.0 ! ! A31 A(12,13,18) 116.9863 -DE/DX = 0.0 ! ! A32 A(14,13,18) 118.5186 -DE/DX = 0.0 ! ! A33 A(13,14,15) 120.3218 -DE/DX = 0.0 ! ! A34 A(13,14,23) 119.9497 -DE/DX = 0.0 ! ! A35 A(15,14,23) 119.724 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.5133 -DE/DX = 0.0 ! ! A37 A(14,15,22) 119.5121 -DE/DX = 0.0 ! ! A38 A(16,15,22) 119.9745 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.7386 -DE/DX = 0.0 ! ! A40 A(15,16,21) 120.1081 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.1509 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.7944 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.2604 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.9426 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.0907 -DE/DX = 0.0 ! ! A46 A(13,18,19) 119.1078 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.801 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.8493 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.3205 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.0139 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.2791 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.1879 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.4808 -DE/DX = 0.0 ! ! D7 D(2,3,4,26) -0.5372 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.0695 -DE/DX = 0.0 ! ! D9 D(8,3,4,26) 178.9125 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.2446 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.3305 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.2539 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.1681 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.5034 -DE/DX = 0.0 ! ! D15 D(3,4,5,25) 179.7757 -DE/DX = 0.0 ! ! D16 D(26,4,5,6) -179.4789 -DE/DX = 0.0 ! ! D17 D(26,4,5,25) -0.2066 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.3578 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 174.4358 -DE/DX = 0.0 ! ! D20 D(25,5,6,7) -177.9162 -DE/DX = 0.0 ! ! D21 D(25,5,6,11) -4.8382 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -2.6905 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 177.8829 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -175.9812 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 4.5923 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 62.9512 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) -124.0228 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) 2.1671 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -178.9462 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) -178.4143 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 0.4725 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 7.1762 -DE/DX = 0.0 ! ! D33 D(6,11,12,24) -174.0036 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) 21.6696 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) -161.806 -DE/DX = 0.0 ! ! D36 D(24,12,13,14) -157.1665 -DE/DX = 0.0 ! ! D37 D(24,12,13,18) 19.3579 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 177.3331 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) -1.8957 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 0.858 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -178.3708 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) -178.4606 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) 1.7986 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) -1.7239 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) 178.5354 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 0.4399 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) -179.4753 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 179.6704 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -0.2448 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.9052 -DE/DX = 0.0 ! ! D51 D(14,15,16,21) 179.6588 -DE/DX = 0.0 ! ! D52 D(22,15,16,17) 179.0096 -DE/DX = 0.0 ! ! D53 D(22,15,16,21) -0.4264 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) 0.0505 -DE/DX = 0.0 ! ! D55 D(15,16,17,20) -179.3686 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) 179.4863 -DE/DX = 0.0 ! ! D57 D(21,16,17,20) 0.0672 -DE/DX = 0.0 ! ! D58 D(16,17,18,13) 1.2801 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -178.9809 -DE/DX = 0.0 ! ! D60 D(20,17,18,13) -179.2989 -DE/DX = 0.0 ! ! D61 D(20,17,18,19) 0.4401 -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 0.121656D+01 0.309219D+01 0.103144D+02 x 0.242354D+00 0.616001D+00 0.205476D+01 y 0.322118D+00 0.818741D+00 0.273103D+01 z -0.114783D+01 -0.291750D+01 -0.973174D+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 0.158942D+03 0.235527D+02 0.262059D+02 aniso 0.116345D+03 0.172405D+02 0.191827D+02 xx 0.229167D+03 0.339591D+02 0.377846D+02 yx 0.186429D+01 0.276260D+00 0.307380D+00 yy 0.106248D+03 0.157444D+02 0.175180D+02 zx -0.132572D+02 -0.196451D+01 -0.218581D+01 zy -0.180281D+02 -0.267150D+01 -0.297244D+01 zz 0.141409D+03 0.209547D+02 0.233152D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -1.16513806 0.25984217 -1.02794397 8 0.11710045 -1.23328017 -2.84276792 6 2.67374761 -0.92414604 -3.08456549 6 4.13455272 0.75744725 -1.66099287 6 6.74112424 0.89983296 -2.05659274 6 7.93182591 -0.60587693 -3.87955009 6 6.43001768 -2.23429130 -5.34941024 6 3.84768330 -2.42228584 -4.92990928 1 2.68686913 -3.70024567 -6.03839580 1 7.32606744 -3.36085315 -6.81210089 7 10.51676815 -0.34391036 -4.46524009 6 12.32839433 -0.73440235 -2.91633692 6 12.40550042 -1.76474317 -0.30903452 6 10.51658244 -3.30395159 0.75453930 6 10.80260001 -4.26993093 3.18599922 6 12.95808668 -3.71027409 4.60650858 6 14.85461143 -2.20082420 3.56679764 6 14.58571055 -1.26093657 1.12207905 1 16.07782914 -0.11041484 0.29995114 1 16.54569283 -1.77165075 4.64961473 1 13.16361117 -4.46214076 6.50644840 1 9.33548105 -5.46940024 3.97701197 1 8.84108284 -3.76137777 -0.32867377 1 14.20601502 -0.25007517 -3.64520671 1 7.86304250 2.21436696 -0.94971669 1 3.27742400 1.96413871 -0.24416312 1 -3.15334914 -0.27707487 -1.15215536 1 -0.47662203 -0.11086977 0.89540148 1 -0.97841745 2.28731915 -1.43322463 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121656D+01 0.309219D+01 0.103144D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121656D+01 0.309219D+01 0.103144D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.158942D+03 0.235527D+02 0.262059D+02 aniso 0.116345D+03 0.172405D+02 0.191827D+02 xx 0.220516D+03 0.326770D+02 0.363581D+02 yx 0.635073D+01 0.941081D+00 0.104709D+01 yy 0.996945D+02 0.147732D+02 0.164374D+02 zx 0.281658D+02 0.417374D+01 0.464391D+01 zy -0.498968D+01 -0.739394D+00 -0.822686D+00 zz 0.156615D+03 0.232079D+02 0.258223D+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 Z-imine conformer 2\\0,1\C,-0.7086071102,-0.259838454 3,0.3540001209\O,-0.2566912226,0.2290880882,1.6044901546\C,1.047552013 1,0.0008047488,1.9514195722\C,1.9790138501,-0.6784738297,1.159034939\C ,3.2905280239,-0.8439676121,1.6113819914\C,3.6939556162,-0.3484452665, 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A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 26 minutes 16.6 seconds. Elapsed time: 0 days 0 hours 26 minutes 20.0 seconds. File lengths (MBytes): RWF= 240 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 09:07:01 2024.